From 16ef76229bb2e6cda1fadc7959e8b94fae77f240 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 21:16:02 -0500
Subject: [PATCH 01/30] Skeleton of README details

---
 README.md | 41 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 41 insertions(+)

diff --git a/README.md b/README.md
index da5fd9d..ab9b052 100644
--- a/README.md
+++ b/README.md
@@ -1,2 +1,43 @@
 # MoSDeF-dihedral-fit
 MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
+
+This package is a tool to add dihedral parameters for [Ryckaert-Bellemans](https://manual.gromacs.org/current/reference-manual/functions/bonded-interactions.html#proper-dihedrals-ryckaert-bellemans-function) dihedral based forcefields by fitting QM calculations for the rotation about the dihedral angle to this functional form. The main functionality is found through the following code snippet.
+```python
+>>> import unyt as u
+>>> from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+>>> fit_dihedral_with_gomc(
+        ["HC", "CT", "CT", "HC"],
+        "molecule.mol2"
+        "compound.xml",
+        298.15 * u.Kelvin,
+        gomc_binary_directory,
+        {"HC_CT_CT_HC_multiplicity_1.log": []},
+        zeroed_dihedral_atom_types=None,
+        qm_engine="gaussian",
+        VDWGeometricSigma=False,
+        atom_type_naming_style="general",
+        gomc_cpu_cores=1,
+        fit_min_validated_r_squared=0.99,
+        fit_validation_r_squared_rtol=1e-03,
+    )
+>>> import os
+>>> os.system("cat RB_torsion_k_constants_fit_energy.txt")
+```
+
+## Installation/Setup
+```
+conda install -c conda-forge mosdef_dihedral_fit
+git clone https://github.com/GOMC-WSU/GOMC.git
+cd GOMC
+chmod u+x metamake.sh
+./metamake.sh
+./GOMC_<CPU|GPU>_XXXX +p4 in.conf # set to 4 threads
+pytest -v
+```
+
+## Documentation
+
+## Examples
+Some basic workflows that use this package
+    - [ethane dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/ethane_HC_CT_CT_HC)
+    - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)

From 61a116158aac8bc10dd3598ea0d8fa4ba8a10f7f Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 19:26:38 -0500
Subject: [PATCH 02/30] fix gauss vs guass types

---
 .../dihedral_fit/fit_dihedral_with_gomc.py    | 116 +++++++++---------
 1 file changed, 58 insertions(+), 58 deletions(-)

diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
index f84347a..717200f 100755
--- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
+++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
@@ -62,7 +62,7 @@ def fit_dihedral_with_gomc(
     used for the fit, and only uses the valid power in the fitting
     process.
 
-    NOTE: The 'extracted_guassian_data' and 'GOMC_simulations'
+    NOTE: The 'extracted_gaussian_data' and 'GOMC_simulations'
     folder are deleted at the beginning of this function,
     and recreated while running this function to ensure only the
     lasted data is in these folders.
@@ -112,12 +112,12 @@ def fit_dihedral_with_gomc(
             These removed parameters allow users to remove any bad or repeated data
             points for the QM log file when needed.
 
-            Example 1: {'path/guassian_log_file.log': []}
+            Example 1: {'path/gaussian_log_file.log': []}
 
-            Uses all the optimized data points from the 'path/guassian_log_file.log' file.
+            Uses all the optimized data points from the 'path/gaussian_log_file.log' file.
 
-            Example 2: {'path/guassian_log_file.log': [0, 23]}
-            Uses all data points from the 'path/guassian_log_file.log' file, except points
+            Example 2: {'path/gaussian_log_file.log': [0, 23]}
+            Uses all data points from the 'path/gaussian_log_file.log' file, except points
             0 and 23.  NOTE: Python counting starts at 0.
 
         * qm_engine="gaussian_style_final_files"
@@ -160,10 +160,10 @@ def fit_dihedral_with_gomc(
             | 10      No      Show    10      H       -3.224767       1.255506        -0.130085
 
             Example 1: {'path_to_gaussian_style_final_files': []}
-            Uses all the optimized data points from the 'path/guassian_log_file.log' file.
+            Uses all the optimized data points from the 'path/gaussian_log_file.log' file.
 
             Example 2: {'path_to_gaussian_style_final_files': [0, 23]}
-            Uses all data points from the 'path/guassian_log_file.log' file, except points
+            Uses all data points from the 'path/gaussian_log_file.log' file, except points
             0 and 23.  NOTE: Python counting starts at 0.
 
     manual_dihedral_atom_numbers_list: list of 4 integers, default=None
@@ -184,7 +184,7 @@ def fit_dihedral_with_gomc(
         'GOMC_simulations' folder. These files can also be checked to
         confirm it is zeroing the correct dihedrals.
 
-    qm_engine: str (currently only 'guassian'), default='guassian'
+    qm_engine: str (currently only 'gaussian'), default='gaussian'
         The Quantum Mechanics (QM) simulation engine utilized to produce the files listed
         in the 'qm_log_files_and_entries_to_remove_dict' variable(s).
     VDWGeometricSigma: boolean, default = None
@@ -362,11 +362,11 @@ def fit_dihedral_with_gomc(
         every additional phi dihedral angles selected from the QM simulations.
         The variable YYY is the cos power equation combinations used for the
         'fit_dihedral_atom_types' to fit the k-values.
-    extracted_guassian_data/dihedral.txt
+    extracted_gaussian_data/dihedral.txt
         The QM data in a Gaussian-style output file which holds the scanned
         dihedral angles, in degrees, and the optimized energy value, in Hartree units,
         for the molecule/fragment.
-    extracted_guassian_data/dihedral_coords_position_XXX.txt
+    extracted_gaussian_data/dihedral_coords_position_XXX.txt
         The optimized QM dihedral coordinates in a Gaussian-style output file.
         The XXX is the integer number of the dihedrals starting at 1, adding 1 for
         every additional phi dihedral angles selected from the QM simulations.
@@ -830,7 +830,7 @@ def fit_dihedral_with_gomc(
         shutil.rmtree(xyz_xsc_coor_files_directory)
     os.mkdir(xyz_xsc_coor_files_directory)
 
-    # write all the xyz coordinate from the Guassian optimized coordinate file in the 'xyz_files' folder
+    # write all the xyz coordinate from the gaussian optimized coordinate file in the 'xyz_files' folder
     [
         atom_pdb_names_list,
         elementpdb_names_list,
@@ -838,26 +838,26 @@ def fit_dihedral_with_gomc(
         f"{gomc_runs_folder_name}/{output_gomc_pdb_psf_ff_file_name_str}.pdb"
     )
 
-    qm_energy_file_dir_and_name = "extracted_guassian_data/dihedral.txt"
+    qm_energy_file_dir_and_name = "extracted_gaussian_data/dihedral.txt"
     qm_parital_coordinate_file_starting_dir_and_name = (
-        "extracted_guassian_data/dihedral_coords_position_"
+        "extracted_gaussian_data/dihedral_coords_position_"
     )
     qm_coordinate_file_extension = "txt"
 
     # check the gaussian file is correct
-    mdf_frw.check_guassian_angle_energy_file_correct(
+    mdf_frw.check_gaussian_angle_energy_file_correct(
         qm_energy_file_dir_and_name
     )
 
     # Read the gaussian data and extract angles and number of scans (number of angles and degress analyzed)
-    Guassian_raw_degrees_list = (
+    gaussian_raw_degrees_list = (
         pd.DataFrame(
             pd.read_csv(qm_energy_file_dir_and_name, sep="\s+", header=3)
         )
         .iloc[:, 0]
         .tolist()
     )
-    total_qm_scans = len(Guassian_raw_degrees_list)
+    total_qm_scans = len(gaussian_raw_degrees_list)
 
     mdf_frw.write_xyz_file_from_gaussian_coordinates(
         elementpdb_names_list,
@@ -885,7 +885,7 @@ def fit_dihedral_with_gomc(
     # **************************************************************
 
     # write the GOMC control files
-    for scan_iter in range(1, len(Guassian_raw_degrees_list) + 1):
+    for scan_iter in range(1, len(gaussian_raw_degrees_list) + 1):
         read_gomc_restart_file_coor_dir_and_name = f"../{xyz_xsc_coor_files_directory}/dihedral_coords_position_{scan_iter}.coor"
         read_gomc_restart_file_xsc_dir_and_name = (
             f"../{xyz_xsc_coor_files_directory}/starting_point.xsc"
@@ -1052,7 +1052,7 @@ def fit_dihedral_with_gomc(
             log_file_splitline_iter = log_file_line_iter.split()
 
             # scan_iter starts at 1
-            dihedral_angle_degrees = Guassian_raw_degrees_list[scan_iter - 1]
+            dihedral_angle_degrees = gaussian_raw_degrees_list[scan_iter - 1]
 
             # only open the gomc raw energy file and write header for 1st iteration (1)
             if len(log_file_splitline_iter) >= 2:
@@ -1152,35 +1152,35 @@ def fit_dihedral_with_gomc(
     # *********************************
 
     # extract the raw data
-    Guassian_data_df = pd.DataFrame(
+    gaussian_data_df = pd.DataFrame(
         pd.read_csv(qm_energy_file_dir_and_name, sep="\s+", header=3)
     )
-    Guassian_data_dihedral_degrees_list = Guassian_data_df.iloc[:, 0].tolist()
-    Guassian_data_total_energy_Hartree_list = Guassian_data_df.iloc[
+    gaussian_data_dihedral_degrees_list = gaussian_data_df.iloc[:, 0].tolist()
+    gaussian_data_total_energy_Hartree_list = gaussian_data_df.iloc[
         :, 1
     ].tolist()
 
     # convert from Hartree to kcal/mol energy units
-    Guassian_data_total_energy_kcal_per_mol_list = [
+    gaussian_data_total_energy_kcal_per_mol_list = [
         i * conversion_hartree_to_kcal_per_mol
-        for i in Guassian_data_total_energy_Hartree_list
+        for i in gaussian_data_total_energy_Hartree_list
     ]
 
     # normalize so the min value is 0
-    Guassian_data_total_energy_kcal_per_mol_normalize_list = [
-        i - min(Guassian_data_total_energy_kcal_per_mol_list)
-        for i in Guassian_data_total_energy_kcal_per_mol_list
+    gaussian_data_total_energy_kcal_per_mol_normalize_list = [
+        i - min(gaussian_data_total_energy_kcal_per_mol_list)
+        for i in gaussian_data_total_energy_kcal_per_mol_list
     ]
 
     print(
-        f"Guassian_data_dihedral_degrees_list = {Guassian_data_dihedral_degrees_list}"
+        f"gaussian_data_dihedral_degrees_list = {gaussian_data_dihedral_degrees_list}"
     )
     print(
-        f"Guassian_data_total_energy_kcal_per_mol_list = {Guassian_data_total_energy_kcal_per_mol_list}"
+        f"gaussian_data_total_energy_kcal_per_mol_list = {gaussian_data_total_energy_kcal_per_mol_list}"
     )
     print(
-        f"Guassian_data_total_energy_kcal_per_mol_normalize_list = "
-        f"{Guassian_data_total_energy_kcal_per_mol_normalize_list}"
+        f"gaussian_data_total_energy_kcal_per_mol_normalize_list = "
+        f"{gaussian_data_total_energy_kcal_per_mol_normalize_list}"
     )
 
     # get the Gaussian minus GOMC total energy and then it normalized
@@ -1188,10 +1188,10 @@ def fit_dihedral_with_gomc(
         GOMC_data_dihedral_degrees_list
     )
     Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_list = [
-        Guassian_data_total_energy_kcal_per_mol_normalize_list[i]
+        gaussian_data_total_energy_kcal_per_mol_normalize_list[i]
         - GOMC_data_total_energy_kcal_per_mol_normalize_list[i]
         for i in range(
-            0, len(Guassian_data_total_energy_kcal_per_mol_normalize_list)
+            0, len(gaussian_data_total_energy_kcal_per_mol_normalize_list)
         )
     ]
 
@@ -1287,9 +1287,9 @@ def fit_dihedral_with_gomc(
         not len(GOMC_data_dihedral_degrees_list)
         == len(GOMC_data_total_energy_kcal_per_mol_list)
         == len(GOMC_data_total_energy_kcal_per_mol_normalize_list)
-        == len(Guassian_data_dihedral_degrees_list)
-        == len(Guassian_data_total_energy_kcal_per_mol_list)
-        == len(Guassian_data_total_energy_kcal_per_mol_normalize_list)
+        == len(gaussian_data_dihedral_degrees_list)
+        == len(gaussian_data_total_energy_kcal_per_mol_list)
+        == len(gaussian_data_total_energy_kcal_per_mol_normalize_list)
         == len(Gaussian_minus_GOMC_data_dihedral_degrees_list)
         == len(Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_list)
         == len(
@@ -1298,7 +1298,7 @@ def fit_dihedral_with_gomc(
         == len(all_sum_opls_const_1_plus_or_minus_cos_n_list)
     ):
         raise ValueError(
-            "ERROR: The GOMC and Guassian outputs do not match in length. "
+            "ERROR: The GOMC and gaussian outputs do not match in length. "
             "This could mean something is changed and wrong in the code, "
             "or GOMC is outputting multiple Initial eneries in the log file "
             ", in this case use a new version of GOMC."
@@ -1307,19 +1307,19 @@ def fit_dihedral_with_gomc(
     # Check if all the angles match between sorted GOMC and Gaussian data
     for j_angle in range(0, len(GOMC_data_dihedral_degrees_list)):
         if not len(GOMC_data_dihedral_degrees_list) == len(
-            Guassian_data_dihedral_degrees_list
+            gaussian_data_dihedral_degrees_list
         ):
             raise ValueError(
-                "ERROR: The GOMC and Guassian output angles are not in the same angles in order."
+                "ERROR: The GOMC and gaussian output angles are not in the same angles in order."
             )
 
     # Check if all the angles match between sorted GOMC and Gaussian data
     for k_angle in range(0, len(GOMC_data_dihedral_degrees_list)):
         if not len(GOMC_data_dihedral_degrees_list) == len(
-            Guassian_data_dihedral_degrees_list
+            gaussian_data_dihedral_degrees_list
         ):
             raise ValueError(
-                "ERROR: The GOMC and Guassian output angles are not in the same angles in order."
+                "ERROR: The GOMC and gaussian output angles are not in the same angles in order."
             )
         if k_angle == 0:
             # write out the GOMC and Gaussian data in a file
@@ -1342,7 +1342,7 @@ def fit_dihedral_with_gomc(
         gomc_gaussian_kcal_per_mol_energy_data_txt_file.write(
             f"{Gaussian_minus_GOMC_data_dihedral_degrees_list[k_angle]: <30} "
             f"{GOMC_data_total_energy_kcal_per_mol_normalize_list[k_angle]: <30} "
-            f"{Guassian_data_total_energy_kcal_per_mol_normalize_list[k_angle]: <30} "
+            f"{gaussian_data_total_energy_kcal_per_mol_normalize_list[k_angle]: <30} "
             f"{Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_normalized_list[k_angle]: <40} "
             f"{const_1_minus_Cos_0_phi_data_lists[k_angle]: <30} "
             f"{const_1_plus_Cos_1_phi_data_lists[k_angle]: <30} "
@@ -1383,7 +1383,7 @@ def fit_dihedral_with_gomc(
     (
         sorted_Gaussian_minus_GOMC_data_dihedral_degrees_list,
         sorted_GOMC_data_total_energy_kcal_per_mol_normalize_list,
-        sorted_Guassian_data_total_energy_kcal_per_mol_normalize_list,
+        sorted_gaussian_data_total_energy_kcal_per_mol_normalize_list,
         sorted_Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_normalized_list,
         sorted_all_sum_opls_const_1_plus_or_minus_cos_n_list,
         sorted_const_1_minus_Cos_0_phi_data_lists,
@@ -1396,7 +1396,7 @@ def fit_dihedral_with_gomc(
             zip(
                 Gaussian_minus_GOMC_data_dihedral_degrees_list,
                 GOMC_data_total_energy_kcal_per_mol_normalize_list,
-                Guassian_data_total_energy_kcal_per_mol_normalize_list,
+                gaussian_data_total_energy_kcal_per_mol_normalize_list,
                 Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_normalized_list,
                 all_sum_opls_const_1_plus_or_minus_cos_n_list,
                 const_1_minus_Cos_0_phi_data_lists,
@@ -1412,7 +1412,7 @@ def fit_dihedral_with_gomc(
         f"sorted_GOMC_data_total_energy_kcal_per_mol_normalize_list = {sorted_GOMC_data_total_energy_kcal_per_mol_normalize_list}"
     )
     print(
-        f"sorted_Guassian_data_total_energy_kcal_per_mol_normalize_list = {sorted_Guassian_data_total_energy_kcal_per_mol_normalize_list}"
+        f"sorted_gaussian_data_total_energy_kcal_per_mol_normalize_list = {sorted_gaussian_data_total_energy_kcal_per_mol_normalize_list}"
     )
     print(
         f"sorted_Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_normalized_list = {sorted_Gaussian_minus_GOMC_data_total_energy_kcal_per_mol_normalized_list}"
@@ -2430,7 +2430,7 @@ def fit_dihedral_with_gomc(
             f"all_normalized_energies_OPLS_fit_{opls_fit_q}_in_kcal_per_mol.txt"
         )
         # write the GOMC control files
-        for scan_iter_q in range(1, len(Guassian_raw_degrees_list) + 1):
+        for scan_iter_q in range(1, len(gaussian_raw_degrees_list) + 1):
             read_gomc_fitted_restart_file_coor_dir_and_name = f"../{xyz_xsc_coor_files_directory}/dihedral_coords_position_{scan_iter_q}.coor"
             read_gomc_fitted_restart_file_xsc_dir_and_name = (
                 f"../{xyz_xsc_coor_files_directory}/starting_point.xsc"
@@ -2593,7 +2593,7 @@ def fit_dihedral_with_gomc(
                 log_file_splitline_iter = log_file_line_iter.split()
 
                 # scan_iter starts at 1
-                dihedral_angle_degrees = Guassian_raw_degrees_list[
+                dihedral_angle_degrees = gaussian_raw_degrees_list[
                     scan_iter_q - 1
                 ]
 
@@ -2680,26 +2680,26 @@ def fit_dihedral_with_gomc(
         # get Gaussian data (START)
         # *********************************
         # extract the raw data
-        Guassian_data_df = pd.DataFrame(
+        gaussian_data_df = pd.DataFrame(
             pd.read_csv(qm_energy_file_dir_and_name, sep="\s+", header=3)
         )
-        Guassian_data_fitted_dihedral_degrees_list = Guassian_data_df.iloc[
+        gaussian_data_fitted_dihedral_degrees_list = gaussian_data_df.iloc[
             :, 0
         ].tolist()
-        Guassian_data_total_energy_Hartree_list = Guassian_data_df.iloc[
+        gaussian_data_total_energy_Hartree_list = gaussian_data_df.iloc[
             :, 1
         ].tolist()
 
         # convert from Hartree to kcal/mol energy units
-        Guassian_data_total_energy_kcal_per_mol_list = [
+        gaussian_data_total_energy_kcal_per_mol_list = [
             i * conversion_hartree_to_kcal_per_mol
-            for i in Guassian_data_total_energy_Hartree_list
+            for i in gaussian_data_total_energy_Hartree_list
         ]
 
         # normalize so the min value is 0
-        Guassian_data_total_energy_kcal_per_mol_normalize_list = [
-            i - min(Guassian_data_total_energy_kcal_per_mol_list)
-            for i in Guassian_data_total_energy_kcal_per_mol_list
+        gaussian_data_total_energy_kcal_per_mol_normalize_list = [
+            i - min(gaussian_data_total_energy_kcal_per_mol_list)
+            for i in gaussian_data_total_energy_kcal_per_mol_list
         ]
 
         # get the Gaussian minus GOMC total energy and then it normalized
@@ -2707,10 +2707,10 @@ def fit_dihedral_with_gomc(
             GOMC_data_fitted_dihedral_degrees_list
         )
         Gaussian_minus_GOMC_data_fitted_total_energy_kcal_per_mol_list = [
-            Guassian_data_total_energy_kcal_per_mol_normalize_list[i]
+            gaussian_data_total_energy_kcal_per_mol_normalize_list[i]
             - GOMC_data_fitted_total_energy_kcal_per_mol_normalize_list[i]
             for i in range(
-                0, len(Guassian_data_total_energy_kcal_per_mol_normalize_list)
+                0, len(gaussian_data_total_energy_kcal_per_mol_normalize_list)
             )
         ]
 
@@ -2730,7 +2730,7 @@ def fit_dihedral_with_gomc(
         # get R**2 for the fit, running through GOMC to get the new energy of the
         # individual fit.
         opls_r_squared_fitted_data_via_gomc_iter = mdf_math.get_r_squared(
-            Guassian_data_total_energy_kcal_per_mol_normalize_list,
+            gaussian_data_total_energy_kcal_per_mol_normalize_list,
             GOMC_data_fitted_total_energy_kcal_per_mol_normalize_list,
         )
         opls_r_squared_fitted_data_via_gomc_list.append(
@@ -2766,7 +2766,7 @@ def fit_dihedral_with_gomc(
             gomc_fitted_gaussian_kcal_per_mol_energy_data_txt_file.write(
                 f"\n{Gaussian_minus_GOMC_data_fitted_dihedral_degrees_list[q_angle]: <30} "
                 f"{GOMC_data_fitted_total_energy_kcal_per_mol_normalize_list[q_angle]: <30} "
-                f"{Guassian_data_total_energy_kcal_per_mol_normalize_list[q_angle]: <30} "
+                f"{gaussian_data_total_energy_kcal_per_mol_normalize_list[q_angle]: <30} "
                 f"{Gaussian_minus_GOMC_data_fitted_total_energy_kcal_per_mol_normalized_list[q_angle]: <40} "
                 f"{str(opls_k_constant_fitted_q_list_kcal_per_mol[0]): <30} "
                 f"{str(opls_k_constant_fitted_q_list_kcal_per_mol[1]): <30} "

From c8e39e553d79c905b3e7b1fa6e7bbf6ceb8f7de1 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 19:41:17 -0500
Subject: [PATCH 03/30] fixes to doc strings

---
 .../dihedral_fit/fit_dihedral_with_gomc.py    |  42 ++-----
 .../utils/file_read_and_write.py              | 112 +++++++++---------
 2 files changed, 69 insertions(+), 85 deletions(-)

diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
index 717200f..6a9bffd 100755
--- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
+++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
@@ -92,7 +92,6 @@ def fit_dihedral_with_gomc(
         the system.
 
         * Example str for FF file: 'path_to file/trappe-ua.xml'
-
     temperature_unyt_units: unyt.unyt_quantity
         The temperature of the system that was performed for the Quantum Mechanics
         (QM) simulation.
@@ -102,7 +101,6 @@ def fit_dihedral_with_gomc(
         This does not include the "GOMC_CPU_NVT" in this variable.
 
         Example: '/home/brad/Programs/GOMC/GOMC_2_76/bin'
-
     qm_log_files_and_entries_to_remove_dict: dict, {str: [int>=0, ..., int>=0]}
         * qm_engine="gaussian"
             This is a dictionary comprised of a key (string) of the QM log file path and name
@@ -183,7 +181,6 @@ def fit_dihedral_with_gomc(
         'GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp' files in the
         'GOMC_simulations' folder. These files can also be checked to
         confirm it is zeroing the correct dihedrals.
-
     qm_engine: str (currently only 'gaussian'), default='gaussian'
         The Quantum Mechanics (QM) simulation engine utilized to produce the files listed
         in the 'qm_log_files_and_entries_to_remove_dict' variable(s).
@@ -259,7 +256,6 @@ def fit_dihedral_with_gomc(
 
         --- If the general CHARMM style atom type in any residue/molecule's gomc_fix_bonds_angles,
         gomc_fix_bonds, or gomc_fix_angles are IN any other residue/molecule.
-
     gomc_cpu_cores: int>0, default=1
         The number of CPU-cores that are used to perform the GOMC simulations, required
         for the Molecular Mechanics (MM) energy calulations.
@@ -285,7 +281,6 @@ def fit_dihedral_with_gomc(
         dihedral energies are set to zero.
 
         NOTE: This value may need adjusted to get the dihedral fit to solve correctly.
-
     fit_validation_r_squared_rtol: float (0 < fit_min_validated_r_squared < 1), default=2.5e-02
         Where the QM data is defined as the actual data; this is the difference
         of the dihedral's calculated R-squared values between:
@@ -293,17 +288,9 @@ def fit_dihedral_with_gomc(
         * The MM calculations where the fit k-value are entered in the MM data and
         compared to the QM data.
 
-        fit_dihedral_atom_types,
-        mol2_selection,
-        forcefield_selection,
-        temperature_unyt_units,
-        gomc_binary_path,
-        qm_log_files_and_entries_to_remove_dict,
-        zeroed_dihedral_atom_types=None,
-
         NOTE: This value may need adjusted to get the dihedral fit to solve correctly.
 
-    Returns
+    Outputs
     -------
     Files containing the following information in the following relative locations:
 
@@ -1305,7 +1292,7 @@ def fit_dihedral_with_gomc(
         )
 
     # Check if all the angles match between sorted GOMC and Gaussian data
-    for j_angle in range(0, len(GOMC_data_dihedral_degrees_list)):
+    for _ in range(0, len(GOMC_data_dihedral_degrees_list)):
         if not len(GOMC_data_dihedral_degrees_list) == len(
             gaussian_data_dihedral_degrees_list
         ):
@@ -1627,10 +1614,10 @@ def fit_dihedral_with_gomc(
     # **********************************
 
     # Run the fitting for only the allowed power types
-    for k_iter_i, k_type_i in enumerate(fit_k_list_allowed):
+    for k_type_i in fit_k_list_allowed:
         # make the list of k_type_i for fitting in the data
         k_type_list_i = []
-        for v in range(
+        for _ in range(
             0, len(sorted_Gaussian_minus_GOMC_data_dihedral_degrees_list)
         ):
             k_type_list_i.append(k_type_i)
@@ -1682,7 +1669,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "2":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1727,7 +1714,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "3":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1772,7 +1759,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "4":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1817,7 +1804,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "1_3":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1861,7 +1848,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "2_4":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1905,7 +1892,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "1_2":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1949,7 +1936,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "3_4":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -1993,7 +1980,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "1_2_3":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -2036,7 +2023,7 @@ def fit_dihedral_with_gomc(
             )
 
         elif k_type_i == "1_2_3_4":
-            parameters, covariance = curve_fit(
+            parameters, _ = curve_fit(
                 mdf_math.opls_dihedral,
                 (
                     np.asarray(k_type_list_i),
@@ -2683,9 +2670,6 @@ def fit_dihedral_with_gomc(
         gaussian_data_df = pd.DataFrame(
             pd.read_csv(qm_energy_file_dir_and_name, sep="\s+", header=3)
         )
-        gaussian_data_fitted_dihedral_degrees_list = gaussian_data_df.iloc[
-            :, 0
-        ].tolist()
         gaussian_data_total_energy_Hartree_list = gaussian_data_df.iloc[
             :, 1
         ].tolist()
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index 1f06e4e..c0ddb47 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -157,7 +157,7 @@ def write_xyz_file_from_gaussian_coordinates(
     total_qm_scans: int
         The number of QM scans in the QM coordinate file.
 
-    Returns
+    Outputs
     -------
     Writes the xyz file in the file in the selected 'xyz_files_directory' directory,
     with the file name 'dihedral_coords_position_n.xyz'.
@@ -199,7 +199,7 @@ def write_xyz_file_from_gaussian_coordinates(
         output_file_xyz_file.write(f"{comment_1_space_in_front}\n")
 
         # The Gaussian file need to have these columns "Row	Highlight	Display	Tag	Symbol	X	Y	Z"
-        check_guassian_optimized_coordinate_file_correct(
+        check_gaussian_optimized_coordinate_file_correct(
             read_gausian_file_dir_name
         )
         with open(read_gausian_file_dir_name, "r") as fp:
@@ -240,7 +240,7 @@ def write_restart_coor_from_xyz_file(coor_files_directory, total_qm_scans):
     total_qm_scans: int
         The number of QM scans in the QM coordinate file.
 
-    Returns
+    Outputs
     -------
     Writes and the restart coor file in the file in the selected
     'coor_files_directory' directory, with the file name
@@ -293,10 +293,10 @@ def write_restart_coor_from_xyz_file(coor_files_directory, total_qm_scans):
     # *******************************************
 
 
-def check_guassian_angle_energy_file_correct(guassian_energy_file_dir_and_name):
-    """Check that the Guassian/Gausview file containing the angle and energy is formatted correctly.
+def check_gaussian_angle_energy_file_correct(gaussian_energy_file_dir_and_name):
+    """Check that the gaussian/Gausview file containing the angle and energy is formatted correctly.
 
-    This checks the Guassian/Gausview containing the angle and energy is formatted correctly.
+    This checks the gaussian/Gausview containing the angle and energy is formatted correctly.
 
     The proper header format for the GausView/Gaussian output is as follows:
 
@@ -307,7 +307,7 @@ def check_guassian_angle_energy_file_correct(guassian_energy_file_dir_and_name):
 
     Parameters
     ----------
-    guassian_energy_file_dir_and_name: str
+    gaussian_energy_file_dir_and_name: str
         The directory and filename of the Gaussian/Gausview angle and energy file.
 
     Returns
@@ -316,7 +316,7 @@ def check_guassian_angle_energy_file_correct(guassian_energy_file_dir_and_name):
         True; if the file is formatted correctly
         TypeError; if the file is not formatted correctly
     """
-    with open(guassian_energy_file_dir_and_name, "r") as fp:
+    with open(gaussian_energy_file_dir_and_name, "r") as fp:
         gaussian_dihedral_header_line_correct_bool_list = [
             False,
             False,
@@ -386,12 +386,12 @@ def check_guassian_angle_energy_file_correct(guassian_energy_file_dir_and_name):
     return gaussian_angle_energy_file_correct
 
 
-def check_guassian_optimized_coordinate_file_correct(
+def check_gaussian_optimized_coordinate_file_correct(
     gaussian_optimized_coordinate_path_and_name,
 ):
-    """Check that the Guassian/Gausview file containing the optimized coordinates is formatted correctly.
+    """Check that the gaussian/Gausview file containing the optimized coordinates is formatted correctly.
 
-    This checks the Guassian/Gausview containing the optimized coordinates is formatted correctly.
+    This checks the gaussian/Gausview containing the optimized coordinates is formatted correctly.
 
     The proper header format for the GausView/Gaussian output is as follows:
 
@@ -442,9 +442,9 @@ def check_guassian_optimized_coordinate_file_correct(
 def get_final_gaussian_output_file_data(
     qm_log_files_and_entries_to_remove_dict, manual_dihedral_atom_numbers_list
 ):
-    """Get the Guassian/Gausview file data from the existing Guassian/Gausview files.
+    """Get the gaussian/Gausview file data from the existing gaussian/Gausview files.
 
-    This gets the Guassian/Gausview log file data for all the optimized configurations,
+    This gets the gaussian/Gausview log file data for all the optimized configurations,
     moving it to the folder that will be analyzed.
 
     The proper header format for the GausView/Gaussian output is as follows:
@@ -454,18 +454,18 @@ def get_final_gaussian_output_file_data(
     Parameters
     ----------
     qm_log_files_and_entries_to_remove_dict: dict, {str: [int, ..., int]}
-        This is a dictionary comprised of a key (string) of the QM Guassian/Gausview file
+        This is a dictionary comprised of a key (string) of the QM gaussian/Gausview file
         data path and name,
         and a list of integers, which are the QM optimization parameters to remove from
         the written data, in order of reading from each file. These can be seen in the
         order of the dictionary file name (strings).  These removed parameters allow
         users to remove any bad or repeated data points for the QM log file when needed.
 
-        Example 1: {'path/guassian_log_file.log': []}
-        Uses all the optimized data points from the 'path/guassian_log_file_data_path' file.
+        Example 1: {'path/gaussian_log_file.log': []}
+        Uses all the optimized data points from the 'path/gaussian_log_file_data_path' file.
 
-        Example 2: {'path/guassian_log_file.log': [0, 23]}
-        Uses all data points from the 'path/guassian_log_file_data_path' file, except points
+        Example 2: {'path/gaussian_log_file.log': [0, 23]}
+        Uses all data points from the 'path/gaussian_log_file_data_path' file, except points
         0 and 23.  NOTE: Python counting starts at 0.
     manual_dihedral_atom_numbers_list: list, list of four (4) int (example: [3,2,1,5])
         This is a list of the dihedral atom numbers in order that were used for the dihedral
@@ -573,7 +573,7 @@ def get_final_gaussian_output_file_data(
         direct_gaussian_angles_energy_formated_file_name_iter = (
             f"{direct_gaussian_folder_iter}/dihedral.txt"
         )
-        check_guassian_angle_energy_file_correct(
+        check_gaussian_angle_energy_file_correct(
             direct_gaussian_angles_energy_formated_file_name_iter
         )
 
@@ -583,7 +583,7 @@ def get_final_gaussian_output_file_data(
             first_enerery_dihedral_file_data_header_lines = 4
             first_coord_file_data_header_lines = 1
 
-            # get the 1st QM Guassian/Gausview file angles and dihedrals
+            # get the 1st QM gaussian/Gausview file angles and dihedrals
             direct_gaussian_angles_energy_iter = fp1.readlines()
             for m, line_m in enumerate(direct_gaussian_angles_energy_iter):
                 m_less_spacers = int(
@@ -608,7 +608,7 @@ def get_final_gaussian_output_file_data(
                 elif m_less_spacers >= 0 and len(split_line_m) != 2:
                     raise ValueError(
                         f"ERROR: The directly input file {direct_gaussian_angles_energy_formated_file_name_iter} "
-                        f"is not in the correct Guassian sytle format."
+                        f"is not in the correct gaussian sytle format."
                     )
 
             total_used_and_unused_dihedrals_per_file = [
@@ -626,14 +626,14 @@ def get_final_gaussian_output_file_data(
                 if int(dih_per_file_i - 1) not in entries_to_remove_list_iter:
                     dihedral_counter += 1
                     direct_gaussian_coord_formated_file_name_iter = f"{direct_gaussian_folder_iter}/dihedral_coords_position_{dih_per_file_i}.txt"
-                    check_guassian_optimized_coordinate_file_correct(
+                    check_gaussian_optimized_coordinate_file_correct(
                         direct_gaussian_coord_formated_file_name_iter
                     )
 
                     with open(
                         direct_gaussian_coord_formated_file_name_iter, "r"
                     ) as fp2:
-                        # get the 1st QM Guassian/Gausview file angles and dihedrals
+                        # get the 1st QM gaussian/Gausview file angles and dihedrals
                         direct_gaussian_coord_iter = fp2.readlines()
                         for n, line_n in enumerate(direct_gaussian_coord_iter):
                             split_line_n = line_n.split()
@@ -661,7 +661,7 @@ def get_final_gaussian_output_file_data(
                             elif n_less_spacers >= 0 and len(split_line_n) != 8:
                                 raise ValueError(
                                     f"ERROR: The directly input file {direct_gaussian_coord_formated_file_name_iter} "
-                                    f"is not in the correct Guassian sytle format"
+                                    f"is not in the correct gaussian sytle format"
                                 )
 
                         # check the values against the past ones
@@ -693,7 +693,7 @@ def get_final_gaussian_output_file_data(
                                 all_number_of_atoms_list,
                                 direct_number_of_atoms_list_iter,
                                 "number of atoms",
-                                "Direct Guassian output file",
+                                "Direct gaussian output file",
                                 direct_gaussian_coord_formated_file_name_iter,
                             )
 
@@ -702,7 +702,7 @@ def get_final_gaussian_output_file_data(
                                 all_element_names_list,
                                 direct_element_names_list_iter,
                                 "element names",
-                                "Direct Guassian output file",
+                                "Direct gaussian output file",
                                 direct_gaussian_coord_formated_file_name_iter,
                             )
 
@@ -711,7 +711,7 @@ def get_final_gaussian_output_file_data(
                                 all_dihedral_atom_numbers_list,
                                 direct_dihedral_atom_numbers_list_iter,
                                 "dihedral atom numbers",
-                                "Direct Guassian output file",
+                                "Direct gaussian output file",
                                 direct_gaussian_coord_formated_file_name_iter,
                             )
 
@@ -731,9 +731,9 @@ def get_final_gaussian_output_file_data(
 def get_gaussian_log_file_data(
     qm_log_files_and_entries_to_remove_dict,
 ):
-    """Get the Guassian/Gausview file data from the log filefor all the optimized configurations.
+    """Get the gaussian/Gausview file data from the log filefor all the optimized configurations.
 
-    This gets the Guassian/Gausview log file data for all the optimized configurations,
+    This gets the gaussian/Gausview log file data for all the optimized configurations,
     allowing the data to be analyzed further.
 
     The proper header format for the GausView/Gaussian output is as follows:
@@ -749,11 +749,11 @@ def get_gaussian_log_file_data(
         order of the dictionary file name (strings).  These removed parameters allow
         users to remove any bad or repeated data points for the QM log file when needed.
 
-        Example 1: {'path/guassian_log_file.log': []}
-        Uses all the optimized data points from the 'path/guassian_log_file.log' file.
+        Example 1: {'path/gaussian_log_file.log': []}
+        Uses all the optimized data points from the 'path/gaussian_log_file.log' file.
 
-        Example 2: {'path/guassian_log_file.log': [0, 23]}
-        Uses all data points from the 'path/guassian_log_file.log' file, except points
+        Example 2: {'path/gaussian_log_file.log': [0, 23]}
+        Uses all data points from the 'path/gaussian_log_file.log' file, except points
         0 and 23.  NOTE: Python counting starts at 0.
 
     Returns
@@ -868,7 +868,7 @@ def get_gaussian_log_file_data(
                 ):
                     dihedral_scan_line = m
 
-                # get the Guassian molecule charge and multiplicity
+                # get the gaussian molecule charge and multiplicity
                 if (
                     len(split_line_m) >= 4
                     and split_line_m[0] == "Charge"
@@ -1181,12 +1181,12 @@ def write_qm_data_files(
             order of the dictionary file name (strings).  These removed parameters allow
             users to remove any bad or repeated data points for the QM log file when needed.
 
-            Example 1: {'path/guassian_log_file.log': []}
+            Example 1: {'path/gaussian_log_file.log': []}
 
-            Uses all the optimized data points from the 'path/guassian_log_file.log' file.
+            Uses all the optimized data points from the 'path/gaussian_log_file.log' file.
 
-            Example 2: {'path/guassian_log_file.log': [0, 23]}
-            Uses all data points from the 'path/guassian_log_file.log' file, except points
+            Example 2: {'path/gaussian_log_file.log': [0, 23]}
+            Uses all data points from the 'path/gaussian_log_file.log' file, except points
             0 and 23.  NOTE: Python counting starts at 0.
 
         * qm_engine="gaussian_style_final_files"
@@ -1229,10 +1229,10 @@ def write_qm_data_files(
             | 10      No      Show    10      H       -3.224767       1.255506        -0.130085
 
             Example 1: {'path_to_gaussian_style_final_files': []}
-            Uses all the optimized data points from the 'path/guassian_log_file.log' file.
+            Uses all the optimized data points from the 'path/gaussian_log_file.log' file.
 
             Example 2: {'path_to_gaussian_style_final_files': [0, 23]}
-            Uses all data points from the 'path/guassian_log_file.log' file, except points
+            Uses all data points from the 'path/gaussian_log_file.log' file, except points
             0 and 23.  NOTE: Python counting starts at 0.
 
     manual_dihedral_atom_numbers_list: list of 4 integers, default=None
@@ -1248,7 +1248,7 @@ def write_qm_data_files(
 
     Returns
     -------
-    files are written to the created 'extracted_guassian_data' folder:
+    files are written to the created 'extracted_gaussian_data' folder:
         - 'dihedral.txt' file is in the standard Gaussian/Gausview format and
         contains the optimized scanned/rotated dihedral angle and energy in Hartree
         energy units.
@@ -1259,13 +1259,13 @@ def write_qm_data_files(
         in Angstrom units.
     """
     # delete any existing directories and make a new one
-    guassian_directory_name = "extracted_guassian_data"
-    if os.path.isdir(guassian_directory_name):
-        shutil.rmtree(guassian_directory_name)
-    os.mkdir(guassian_directory_name)
+    gaussian_directory_name = "extracted_gaussian_data"
+    if os.path.isdir(gaussian_directory_name):
+        shutil.rmtree(gaussian_directory_name)
+    os.mkdir(gaussian_directory_name)
 
     if qm_engine == "gaussian":
-        # extract the required data to write the Guassian style formatted output files
+        # extract the required data to write the gaussian style formatted output files
         [
             all_dihedral_angle_degrees_list,
             all_energy_hartree_list,
@@ -1301,7 +1301,7 @@ def write_qm_data_files(
         )
     # write the gaussian style formatted angle (degrees) and energy output files
     output_file_dihedral_energy = open(
-        f"extracted_guassian_data/dihedral.txt", "w"
+        f"extracted_gaussian_data/dihedral.txt", "w"
     )
 
     output_file_dihedral_energy.write(
@@ -1319,10 +1319,10 @@ def write_qm_data_files(
 
     output_file_dihedral_energy.close()
 
-    # write the guassian style formatted coordinates file
+    # write the gaussian style formatted coordinates file
     for qm_j in range(0, len(all_dihedral_angle_degrees_list)):
         output_file_dihedral_coordinates = open(
-            f"extracted_guassian_data/dihedral_coords_position_{int(qm_j+1)}.txt",
+            f"extracted_gaussian_data/dihedral_coords_position_{int(qm_j+1)}.txt",
             "w",
         )
 
@@ -1405,12 +1405,12 @@ def get_matching_dihedral_info_and_opls_fitting_data(
             order of the dictionary file name (strings).  These removed parameters allow
             users to remove any bad or repeated data points for the QM log file when needed.
 
-            Example 1: {'path/guassian_log_file.log': []}
+            Example 1: {'path/gaussian_log_file.log': []}
 
-            Uses all the optimized data points from the 'path/guassian_log_file.log' file.
+            Uses all the optimized data points from the 'path/gaussian_log_file.log' file.
 
-            Example 2: {'path/guassian_log_file.log': [0, 23]}
-            Uses all data points from the 'path/guassian_log_file.log' file, except points
+            Example 2: {'path/gaussian_log_file.log': [0, 23]}
+            Uses all data points from the 'path/gaussian_log_file.log' file, except points
             0 and 23.  NOTE: Python counting starts at 0.
 
         * qm_engine="gaussian_style_final_files"
@@ -1707,11 +1707,11 @@ def get_matching_dihedral_info_and_opls_fitting_data(
             matching_dihedral_types_by_atom_type_list.append(dih_atom_type_p)
 
         # check if the QM and PSF file match in atom numbers
-        # NOTE: Guassian and the PSF file start atom counting at 1.
+        # NOTE: gaussian and the PSF file start atom counting at 1.
 
         # extract the data from the QM log file
         if qm_engine == "gaussian":
-            # NOTE: Guassian start atom counting at 1.
+            # NOTE: gaussian start atom counting at 1.
             [
                 dihedral_angle_degrees_list,
                 energy_hartree_list,
@@ -1884,7 +1884,7 @@ def change_gomc_ff_file_dihedral_values(
 
         Example: [['CT', 'CT, 'CT, 'HC'], ['NT', 'CT, 'CT, 'HC']]
 
-    Returns
+    Outputs
     -------
     Write a modified GOMC/CHARMM style force field file
         Force files are written copied from the existing force field file

From 0c8f3abf1b42befcfdbb014a4c9e16a4da0472e0 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 23 Oct 2023 19:55:03 +0000
Subject: [PATCH 04/30] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/psf/black: 23.9.1 → 23.10.0](https://github.com/psf/black/compare/23.9.1...23.10.0)
---
 .pre-commit-config.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index f908e15..82da0a0 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -16,7 +16,7 @@ repos:
     - id: trailing-whitespace
       exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$'
 - repo: https://github.com/psf/black
-  rev: 23.9.1
+  rev: 23.10.0
   hooks:
     - id: black
       exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$'

From 195fcb0eb7651cd13980b00615ab578bc461a92f Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Fri, 27 Oct 2023 14:51:32 -0500
Subject: [PATCH 05/30] Install instructions and additional links

---
 README.md | 42 ++++++++++++++++++++++++++----------------
 1 file changed, 26 insertions(+), 16 deletions(-)

diff --git a/README.md b/README.md
index ab9b052..20a821c 100644
--- a/README.md
+++ b/README.md
@@ -1,18 +1,18 @@
 # MoSDeF-dihedral-fit
-MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
+MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software.
 
 This package is a tool to add dihedral parameters for [Ryckaert-Bellemans](https://manual.gromacs.org/current/reference-manual/functions/bonded-interactions.html#proper-dihedrals-ryckaert-bellemans-function) dihedral based forcefields by fitting QM calculations for the rotation about the dihedral angle to this functional form. The main functionality is found through the following code snippet.
 ```python
->>> import unyt as u
->>> from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
->>> fit_dihedral_with_gomc(
-        ["HC", "CT", "CT", "HC"],
-        "molecule.mol2"
-        "compound.xml",
-        298.15 * u.Kelvin,
-        gomc_binary_directory,
-        {"HC_CT_CT_HC_multiplicity_1.log": []},
-        zeroed_dihedral_atom_types=None,
+import unyt as u
+from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+fit_dihedral_with_gomc(
+        ["HC", "CT", "CT", "HC"], #atomclass names of the dihedral
+        "molecule.mol2" # mol2 file with relevant structure
+        "compound.xml", # xml file with other atomtyped parameters in foyer format
+        298.15 * u.Kelvin, # relevant temperature
+        gomc_binary_directory, # path to binary command from GOMC install
+        {"HC_CT_CT_HC_multiplicity_1.log": []}, # log file to store info
+        zeroed_dihedral_atom_types=None, 
         qm_engine="gaussian",
         VDWGeometricSigma=False,
         atom_type_naming_style="general",
@@ -20,8 +20,8 @@ This package is a tool to add dihedral parameters for [Ryckaert-Bellemans](https
         fit_min_validated_r_squared=0.99,
         fit_validation_r_squared_rtol=1e-03,
     )
->>> import os
->>> os.system("cat RB_torsion_k_constants_fit_energy.txt")
+import os
+os.system("cat RB_torsion_k_constants_fit_energy.txt")
 ```
 
 ## Installation/Setup
@@ -38,6 +38,16 @@ pytest -v
 ## Documentation
 
 ## Examples
-Some basic workflows that use this package
-    - [ethane dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/ethane_HC_CT_CT_HC)
-    - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)
+Some basic workflows that use this package</br>
+    - [ethane dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/ethane_HC_CT_CT_HC)</br>
+    - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)</br>
+
+## Resources
+This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and [MoSDeF-GOMC](https://github.com/GOMC-WSU/MoSDeF-GOMC). In order to get the most of the dihedral-fitter, it is recommended to do your forcefielding via MoSDeF and simulations via GOMC. Included are some information to get users familiar with those pacakges.
+    - [MoSDeF tools](https://mosdef.org)
+    - [MoSDeF-GOMC integration](https://mosdef-gomc.readthedocs.io/en/latest/index.html)
+    - [GOMC Examples](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDef-GOMC)
+    - 
+
+## Citations
+    - Please cite MoSDeF-GOMC [here.](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)

From ca81a2a7c1ea1fb3f42da3bc2c011a650f5efe0e Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Fri, 27 Oct 2023 19:52:05 +0000
Subject: [PATCH 06/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 README.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/README.md b/README.md
index 20a821c..f03058c 100644
--- a/README.md
+++ b/README.md
@@ -12,7 +12,7 @@ fit_dihedral_with_gomc(
         298.15 * u.Kelvin, # relevant temperature
         gomc_binary_directory, # path to binary command from GOMC install
         {"HC_CT_CT_HC_multiplicity_1.log": []}, # log file to store info
-        zeroed_dihedral_atom_types=None, 
+        zeroed_dihedral_atom_types=None,
         qm_engine="gaussian",
         VDWGeometricSigma=False,
         atom_type_naming_style="general",
@@ -47,7 +47,7 @@ This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and
     - [MoSDeF tools](https://mosdef.org)
     - [MoSDeF-GOMC integration](https://mosdef-gomc.readthedocs.io/en/latest/index.html)
     - [GOMC Examples](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDef-GOMC)
-    - 
+    -
 
 ## Citations
     - Please cite MoSDeF-GOMC [here.](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)

From 037a2b9b1d3d4489cff5f0fff2787243d69354df Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 8 Oct 2023 20:50:46 -0500
Subject: [PATCH 07/30] Initial tests and future tests for writing functions

---
 mosdef_dihedral_fit/tests/base_test.py        |  8 ++
 .../tests/test_file_read_write.py             | 83 +++++++++++++++++++
 .../utils/file_read_and_write.py              |  7 +-
 .../input/starting_coords/CT_CT_C_3_OH.pdb    | 13 +++
 4 files changed, 108 insertions(+), 3 deletions(-)
 create mode 100644 mosdef_dihedral_fit/tests/test_file_read_write.py
 create mode 100644 mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb

diff --git a/mosdef_dihedral_fit/tests/base_test.py b/mosdef_dihedral_fit/tests/base_test.py
index e0fbe7c..a4f411a 100644
--- a/mosdef_dihedral_fit/tests/base_test.py
+++ b/mosdef_dihedral_fit/tests/base_test.py
@@ -1,8 +1,16 @@
 import numpy as np
 import pytest
+import pathlib
 
 
 class BaseTest:
     @pytest.fixture(autouse=True)
     def initdir(self, tmpdir):
         tmpdir.chdir()
+
+    def get_fn(pathname):
+        """Get test file path in test/files"""
+        current_path = pathlib.Path(__file__).parent.resolve()
+        return str(current_path / pathname)
+
+
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
new file mode 100644
index 0000000..14331e9
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -0,0 +1,83 @@
+import os
+import unyt as u
+from mosdef_dihedral_fit.tests.base_test import BaseTest
+from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
+from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+import mosdef_dihedral_fit.utils.math_operations as mdf_math
+from mosdef_dihedral_fit.utils.file_read_and_write import (
+    get_atom_names_and_elements_from_mol2,
+    get_atom_names_and_elements_from_pdb,
+    write_xyz_file_from_gaussian_coordinates,
+    write_restart_coor_from_xyz_file,
+    check_guassian_angle_energy_file_correct,
+    check_guassian_optimized_coordinate_file_correct,
+    get_final_gaussian_output_file_data,
+    get_gaussian_log_file_data,
+    write_qm_data_files,
+    get_matching_dihedral_info_and_opls_fitting_data,
+    change_gomc_ff_file_dihedral_values,
+)
+
+# user changable variable, as it needs to be run locally
+# gomc_binary_directory = "/Users/brad/Programs/GOMC/GOMC_2_75/bin"
+gomc_binary_directory = "/Users/calcraven/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/GOMC/bin"
+
+class TestFileReading(BaseTest):
+    def test_get_from_mol2(self):
+        fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.mol2"
+        full_fn = get_mosdef_dihedral_fit_fn(fn)
+        atom_namesList, element_namesList = get_atom_names_and_elements_from_mol2(full_fn)
+
+        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
+
+    def test_get_from_pdb(self):
+        fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb"
+        full_fn = get_mosdef_dihedral_fit_fn(fn)
+        atom_namesList, element_namesList = get_atom_names_and_elements_from_pdb(full_fn)
+
+        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
+
+    def test_write_xyz_file_from_gaussian(self):
+        atom_namesList = ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        fn = "gaussian_style_output_files/CT_CT_C_OH/output/"
+        full_fn = get_mosdef_dihedral_fit_fn(fn) + "dihedral_coords_position_"
+        extension = ".txt"
+        
+        write_xyz_file_from_gaussian_coordinates(
+            atom_namesList, full_fn, extension, "./", 2
+        )
+        assert os.listdir() == ['dihedral_coords_position_1.xyz', 'dihedral_coords_position_2.xyz']
+        write_restart_coor_from_xyz_file("./", 2
+        )
+        assert 'dihedral_coords_position_1.coor' in os.listdir()
+        assert 'dihedral_coords_position_2.coor' in os.listdir()
+
+    def test_check_guassian_angle_energy_file_correct(self):
+        # load from tests/files
+        pass
+
+    def test_check_guassian_optimized_coordinate_file_correct(self):
+        # load from tests/files
+        pass
+
+    def test_get_final_gaussian_output_file_data(self):
+        # load from tests/files
+        pass
+
+    def test_get_gaussian_log_file_data(self):
+        # load from tests/files
+        pass
+
+    def test_write_qm_data_files(self):
+        # load from tests/files
+        pass
+
+    def test_get_matching_dihedral_info_and_opls_fitting_data(self):
+        # load from tests/files
+        pass
+
+    def test_change_gomc_ff_file_dihedral_values(self):
+        # load from tests/files
+        pass
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index c0ddb47..e942ff1 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -68,7 +68,7 @@ def get_atom_names_and_elements_from_pdb(pdb_directory_and_filename):
     outputting them as lists.
 
     NOTE: This only works if the first column for all atoms/beads is
-    labeled 'ATOM', which is currently on the only output for the PDB
+    labeled 'ATOM' or 'HETATM', which is currently the only output for the PDB
     files via MoSDeF-GOMC.
 
     Parameters
@@ -95,7 +95,7 @@ def get_atom_names_and_elements_from_pdb(pdb_directory_and_filename):
                 get_atom_type_bool = False
 
             # and len(split_line_m) in [10, 11, 12]
-            if split_line_m[0] in ["ATOM"] and get_atom_type_bool is True:
+            if split_line_m[0] in ["ATOM", "HETATM"] and get_atom_type_bool is True:
                 atom_name_j = ""
                 element_name_j = ""
                 for fix_space_j in range(12, 12 + len(line_m[12:16])):
@@ -283,9 +283,10 @@ def write_restart_coor_from_xyz_file(coor_files_directory, total_qm_scans):
     # (START)
     # *******************************************
 
+    current_dir = os.getcwd()
     os.chdir(f"{coor_files_directory}")
     vmd.evaltcl(f"source {write_coor_vmd_source_file}")
-    os.chdir(f"..")
+    os.chdir(current_dir) # go back to starting directory
 
     # *******************************************
     # change to the 'coor_files_directory' directory and write the .coor restart files via VMD
diff --git a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
new file mode 100644
index 0000000..402cbc9
--- /dev/null
+++ b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
@@ -0,0 +1,13 @@
+CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1            
+HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C  
+HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C  
+HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C  
+HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O  
+HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O  
+HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H  
+HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H  
+HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H  
+HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H  
+HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H  
+HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H  
+END                                                                             

From ef5d82062035865c83674d4f274a75981e745ce7 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 9 Oct 2023 01:53:50 +0000
Subject: [PATCH 08/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 mosdef_dihedral_fit/tests/base_test.py        |   5 +-
 .../tests/test_file_read_write.py             | 117 ++++++++++++++----
 .../utils/file_read_and_write.py              |   7 +-
 .../input/starting_coords/CT_CT_C_3_OH.pdb    |  26 ++--
 4 files changed, 115 insertions(+), 40 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/base_test.py b/mosdef_dihedral_fit/tests/base_test.py
index a4f411a..26c74a3 100644
--- a/mosdef_dihedral_fit/tests/base_test.py
+++ b/mosdef_dihedral_fit/tests/base_test.py
@@ -1,6 +1,7 @@
+import pathlib
+
 import numpy as np
 import pytest
-import pathlib
 
 
 class BaseTest:
@@ -12,5 +13,3 @@ def get_fn(pathname):
         """Get test file path in test/files"""
         current_path = pathlib.Path(__file__).parent.resolve()
         return str(current_path / pathname)
-
-
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 14331e9..68b1aab 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -1,58 +1,131 @@
 import os
+
 import unyt as u
-from mosdef_dihedral_fit.tests.base_test import BaseTest
-from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
-from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+
 import mosdef_dihedral_fit.utils.math_operations as mdf_math
+from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import (
+    fit_dihedral_with_gomc,
+)
+from mosdef_dihedral_fit.tests.base_test import BaseTest
 from mosdef_dihedral_fit.utils.file_read_and_write import (
-    get_atom_names_and_elements_from_mol2,
-    get_atom_names_and_elements_from_pdb,
-    write_xyz_file_from_gaussian_coordinates,
-    write_restart_coor_from_xyz_file,
+    change_gomc_ff_file_dihedral_values,
     check_guassian_angle_energy_file_correct,
     check_guassian_optimized_coordinate_file_correct,
+    get_atom_names_and_elements_from_mol2,
+    get_atom_names_and_elements_from_pdb,
     get_final_gaussian_output_file_data,
     get_gaussian_log_file_data,
-    write_qm_data_files,
     get_matching_dihedral_info_and_opls_fitting_data,
-    change_gomc_ff_file_dihedral_values,
+    write_qm_data_files,
+    write_restart_coor_from_xyz_file,
+    write_xyz_file_from_gaussian_coordinates,
 )
+from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
 
 # user changable variable, as it needs to be run locally
 # gomc_binary_directory = "/Users/brad/Programs/GOMC/GOMC_2_75/bin"
 gomc_binary_directory = "/Users/calcraven/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/GOMC/bin"
 
+
 class TestFileReading(BaseTest):
     def test_get_from_mol2(self):
         fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.mol2"
         full_fn = get_mosdef_dihedral_fit_fn(fn)
-        atom_namesList, element_namesList = get_atom_names_and_elements_from_mol2(full_fn)
+        (
+            atom_namesList,
+            element_namesList,
+        ) = get_atom_names_and_elements_from_mol2(full_fn)
 
-        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
-        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
+        assert atom_namesList == [
+            "C1",
+            "C2",
+            "C3",
+            "O1",
+            "O2",
+            "H1",
+            "H2",
+            "H3",
+            "H4",
+            "H5",
+            "H6",
+        ]
+        assert element_namesList == [
+            "C",
+            "C",
+            "C",
+            "O",
+            "O",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+        ]
 
     def test_get_from_pdb(self):
         fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb"
         full_fn = get_mosdef_dihedral_fit_fn(fn)
-        atom_namesList, element_namesList = get_atom_names_and_elements_from_pdb(full_fn)
+        (
+            atom_namesList,
+            element_namesList,
+        ) = get_atom_names_and_elements_from_pdb(full_fn)
 
-        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
-        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
+        assert atom_namesList == [
+            "C1",
+            "C2",
+            "C3",
+            "O1",
+            "O2",
+            "H1",
+            "H2",
+            "H3",
+            "H4",
+            "H5",
+            "H6",
+        ]
+        assert element_namesList == [
+            "C",
+            "C",
+            "C",
+            "O",
+            "O",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+        ]
 
     def test_write_xyz_file_from_gaussian(self):
-        atom_namesList = ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        atom_namesList = [
+            "C1",
+            "C2",
+            "C3",
+            "O1",
+            "O2",
+            "H1",
+            "H2",
+            "H3",
+            "H4",
+            "H5",
+            "H6",
+        ]
         fn = "gaussian_style_output_files/CT_CT_C_OH/output/"
         full_fn = get_mosdef_dihedral_fit_fn(fn) + "dihedral_coords_position_"
         extension = ".txt"
-        
+
         write_xyz_file_from_gaussian_coordinates(
             atom_namesList, full_fn, extension, "./", 2
         )
-        assert os.listdir() == ['dihedral_coords_position_1.xyz', 'dihedral_coords_position_2.xyz']
-        write_restart_coor_from_xyz_file("./", 2
-        )
-        assert 'dihedral_coords_position_1.coor' in os.listdir()
-        assert 'dihedral_coords_position_2.coor' in os.listdir()
+        assert os.listdir() == [
+            "dihedral_coords_position_1.xyz",
+            "dihedral_coords_position_2.xyz",
+        ]
+        write_restart_coor_from_xyz_file("./", 2)
+        assert "dihedral_coords_position_1.coor" in os.listdir()
+        assert "dihedral_coords_position_2.coor" in os.listdir()
 
     def test_check_guassian_angle_energy_file_correct(self):
         # load from tests/files
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index e942ff1..0c7c91b 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -95,7 +95,10 @@ def get_atom_names_and_elements_from_pdb(pdb_directory_and_filename):
                 get_atom_type_bool = False
 
             # and len(split_line_m) in [10, 11, 12]
-            if split_line_m[0] in ["ATOM", "HETATM"] and get_atom_type_bool is True:
+            if (
+                split_line_m[0] in ["ATOM", "HETATM"]
+                and get_atom_type_bool is True
+            ):
                 atom_name_j = ""
                 element_name_j = ""
                 for fix_space_j in range(12, 12 + len(line_m[12:16])):
@@ -286,7 +289,7 @@ def write_restart_coor_from_xyz_file(coor_files_directory, total_qm_scans):
     current_dir = os.getcwd()
     os.chdir(f"{coor_files_directory}")
     vmd.evaltcl(f"source {write_coor_vmd_source_file}")
-    os.chdir(current_dir) # go back to starting directory
+    os.chdir(current_dir)  # go back to starting directory
 
     # *******************************************
     # change to the 'coor_files_directory' directory and write the .coor restart files via VMD
diff --git a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
index 402cbc9..4ae61ef 100644
--- a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
+++ b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
@@ -1,13 +1,13 @@
-CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1            
-HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C  
-HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C  
-HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C  
-HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O  
-HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O  
-HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H  
-HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H  
-HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H  
-HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H  
-HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H  
-HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H  
-END                                                                             
+CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1
+HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C
+HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C
+HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C
+HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O
+HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O
+HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H
+HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H
+HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H
+HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H
+HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H
+HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H
+END

From d6c83720482d0a57577036857a1ef180a06abde8 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 8 Oct 2023 21:17:02 -0500
Subject: [PATCH 09/30] remove pdb and mol2 from precommit modifications

---
 .pre-commit-config.yaml                       |  4 +--
 .../input/starting_coords/CT_CT_C_3_OH.pdb    | 26 +++++++++----------
 2 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 82da0a0..56bb8b5 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -14,7 +14,7 @@ repos:
     - id: check-yaml
     - id: end-of-file-fixer
     - id: trailing-whitespace
-      exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$'
+      exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$|\.pdb$|\.mol2$'
 - repo: https://github.com/psf/black
   rev: 23.10.0
   hooks:
@@ -27,5 +27,5 @@ repos:
   hooks:
     - id: isort
       name: isort (python)
-      exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$'
+      exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$|\.pdb$|\.mol2$'
       args: [--profile=black, --line-length=80]
diff --git a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
index 4ae61ef..402cbc9 100644
--- a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
+++ b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
@@ -1,13 +1,13 @@
-CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1
-HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C
-HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C
-HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C
-HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O
-HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O
-HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H
-HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H
-HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H
-HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H
-HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H
-HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H
-END
+CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1            
+HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C  
+HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C  
+HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C  
+HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O  
+HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O  
+HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H  
+HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H  
+HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H  
+HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H  
+HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H  
+HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H  
+END                                                                             

From bad14ef67194df40f327e82cefc5bb06d9284bfa Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Mon, 9 Oct 2023 14:33:42 -0500
Subject: [PATCH 10/30] Added tests with new gaussian files

---
 mosdef_dihedral_fit/tests/base_test.py        |  4 +-
 mosdef_dihedral_fit/tests/files/dihedral.txt  | 40 ++++++++++++++++++
 .../files/dihedral_coords_position_36.txt     |  9 ++++
 .../tests/files/qm_files/dihedral.txt         | 40 ++++++++++++++++++
 .../qm_files/dihedral_coords_position_1.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_10.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_11.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_12.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_13.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_14.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_15.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_16.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_17.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_18.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_19.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_2.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_20.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_21.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_22.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_23.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_24.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_25.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_26.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_27.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_28.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_29.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_3.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_30.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_31.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_32.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_33.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_34.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_35.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_36.txt  |  9 ++++
 .../qm_files/dihedral_coords_position_4.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_5.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_6.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_7.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_8.txt   |  9 ++++
 .../qm_files/dihedral_coords_position_9.txt   |  9 ++++
 .../tests/test_file_read_write.py             | 42 ++++++++++++++++---
 .../utils/file_read_and_write.py              |  2 +-
 42 files changed, 452 insertions(+), 9 deletions(-)
 create mode 100644 mosdef_dihedral_fit/tests/files/dihedral.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_1.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_10.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_11.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_12.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_13.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_14.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_15.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_16.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_17.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_18.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_19.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_2.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_20.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_21.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_22.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_23.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_24.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_25.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_26.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_27.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_28.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_29.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_3.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_30.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_31.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_32.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_33.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_34.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_35.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_36.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_4.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_5.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_6.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_7.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_8.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_9.txt

diff --git a/mosdef_dihedral_fit/tests/base_test.py b/mosdef_dihedral_fit/tests/base_test.py
index 26c74a3..0143a44 100644
--- a/mosdef_dihedral_fit/tests/base_test.py
+++ b/mosdef_dihedral_fit/tests/base_test.py
@@ -9,7 +9,7 @@ class BaseTest:
     def initdir(self, tmpdir):
         tmpdir.chdir()
 
-    def get_fn(pathname):
+    def get_fn(self, pathname):
         """Get test file path in test/files"""
         current_path = pathlib.Path(__file__).parent.resolve()
-        return str(current_path / pathname)
+        return str(current_path / "files" / pathname)
diff --git a/mosdef_dihedral_fit/tests/files/dihedral.txt b/mosdef_dihedral_fit/tests/files/dihedral.txt
new file mode 100644
index 0000000..5d90849
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/dihedral.txt
@@ -0,0 +1,40 @@
+# Scan of Total Energy
+# X-Axis:  Scan Coordinate
+# Y-Axis:  Total Energy (Hartree)
+#                  X                   Y
+              -170.0      -79.2284584810
+              -160.0      -79.2276350548
+              -150.0      -79.2264707680
+              -140.0      -79.2252587144
+              -130.0      -79.2243392257
+              -120.0      -79.2239963440
+              -110.0      -79.2243396104
+              -100.0      -79.2252571229
+               -90.0      -79.2264671389
+               -80.0      -79.2276315942
+               -70.0      -79.2284577839
+               -60.0      -79.2287550063
+               -50.0      -79.2284577649
+               -40.0      -79.2276318383
+               -30.0      -79.2264681503
+               -20.0      -79.2252587599
+               -10.0      -79.2243404876
+                 0.0      -79.2239966896
+                10.0      -79.2243404856
+                20.0      -79.2252587696
+                30.0      -79.2264681707
+                40.0      -79.2276317493
+                50.0      -79.2284577902
+                60.0      -79.2287550076
+                70.0      -79.2284577870
+                80.0      -79.2276316437
+                90.0      -79.2264671464
+               100.0      -79.2252571148
+               110.0      -79.2243396623
+               120.0      -79.2239966359
+               130.0      -79.2243400256
+               140.0      -79.2252591195
+               150.0      -79.2264709151
+               160.0      -79.2276351404
+               170.0      -79.2284591083
+              -180.0      -79.2287549865
diff --git a/mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt b/mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt
new file mode 100644
index 0000000..2f6e77f
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.763665        -6e-06          
+2       No      Show    2       C       -0.0            -0.763665       -6e-06          
+3       No      Show    3       H       -1.012181       1.156071        -4e-06          
+4       No      Show    4       H       0.505895        1.156447        0.876552        
+5       No      Show    5       H       0.505848        1.156531        -0.876509       
+6       No      Show    6       H       1.012181        -1.156071       -4e-06          
+7       No      Show    7       H       -0.505895       -1.156447       0.876552        
+8       No      Show    8       H       -0.505848       -1.156531       -0.876509       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral.txt
new file mode 100644
index 0000000..5d90849
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral.txt
@@ -0,0 +1,40 @@
+# Scan of Total Energy
+# X-Axis:  Scan Coordinate
+# Y-Axis:  Total Energy (Hartree)
+#                  X                   Y
+              -170.0      -79.2284584810
+              -160.0      -79.2276350548
+              -150.0      -79.2264707680
+              -140.0      -79.2252587144
+              -130.0      -79.2243392257
+              -120.0      -79.2239963440
+              -110.0      -79.2243396104
+              -100.0      -79.2252571229
+               -90.0      -79.2264671389
+               -80.0      -79.2276315942
+               -70.0      -79.2284577839
+               -60.0      -79.2287550063
+               -50.0      -79.2284577649
+               -40.0      -79.2276318383
+               -30.0      -79.2264681503
+               -20.0      -79.2252587599
+               -10.0      -79.2243404876
+                 0.0      -79.2239966896
+                10.0      -79.2243404856
+                20.0      -79.2252587696
+                30.0      -79.2264681707
+                40.0      -79.2276317493
+                50.0      -79.2284577902
+                60.0      -79.2287550076
+                70.0      -79.2284577870
+                80.0      -79.2276316437
+                90.0      -79.2264671464
+               100.0      -79.2252571148
+               110.0      -79.2243396623
+               120.0      -79.2239966359
+               130.0      -79.2243400256
+               140.0      -79.2252591195
+               150.0      -79.2264709151
+               160.0      -79.2276351404
+               170.0      -79.2284591083
+              -180.0      -79.2287549865
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_1.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_1.txt
new file mode 100644
index 0000000..3bdec1f
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_1.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.763996       -0.002151       8.7e-05         
+2       No      Show    2       C       0.763996        -0.002151       -8.7e-05        
+3       No      Show    3       H       -1.15725        0.08603         1.008021        
+4       No      Show    4       H       -1.151806       0.837419        -0.569753       
+5       No      Show    5       H       -1.162104       -0.910545       -0.439448       
+6       No      Show    6       H       1.15725         0.08603         -1.008021       
+7       No      Show    7       H       1.151806        0.837419        0.569753        
+8       No      Show    8       H       1.162104        -0.910545       0.439448        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_10.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_10.txt
new file mode 100644
index 0000000..428928a
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_10.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             -0.765139       0.002209        
+2       No      Show    2       C       -0.0            0.765139        0.002209        
+3       No      Show    3       H       0.649567        -1.161366       0.776337        
+4       No      Show    4       H       -0.997167       -1.164704       0.152993        
+5       No      Show    5       H       0.369649        -1.152432       -0.942586       
+6       No      Show    6       H       -0.649567       1.161366        0.776337        
+7       No      Show    7       H       0.997167        1.164704        0.152993        
+8       No      Show    8       H       -0.369649       1.152432        -0.942586       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_11.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_11.txt
new file mode 100644
index 0000000..cde71e1
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_11.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.764044        -0.001124       
+2       No      Show    2       C       -0.0            -0.764044       -0.001124       
+3       No      Show    3       H       0.580158        1.158237        -0.829681       
+4       No      Show    4       H       -1.007676       1.160016        -0.075352       
+5       No      Show    5       H       0.440631        1.153227        0.911779        
+6       No      Show    6       H       -0.580158       -1.158237       -0.829681       
+7       No      Show    7       H       1.007676        -1.160016       -0.075352       
+8       No      Show    8       H       -0.440631       -1.153227       0.911779        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_12.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_12.txt
new file mode 100644
index 0000000..4086a67
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_12.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.763657        1.8e-05         
+2       No      Show    2       C       0.0             -0.763657       1.8e-05         
+3       No      Show    3       H       0.506048        1.156309        -0.876489       
+4       No      Show    4       H       -1.012121       1.15623         -0.000101       
+5       No      Show    5       H       0.506063        1.156394        0.876479        
+6       No      Show    6       H       -0.506048       -1.156309       -0.876489       
+7       No      Show    7       H       1.012121        -1.15623        -0.000101       
+8       No      Show    8       H       -0.506063       -1.156394       0.876479        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_13.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_13.txt
new file mode 100644
index 0000000..ce47cb5
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_13.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.764035        0.000871        
+2       No      Show    2       C       0.0             -0.764035       0.000871        
+3       No      Show    3       H       0.42771         1.15651         -0.916366       
+4       No      Show    4       H       -1.01086        1.153878        0.075315        
+5       No      Show    5       H       0.568155        1.16105         0.835827        
+6       No      Show    6       H       -0.42771        -1.15651        -0.916366       
+7       No      Show    7       H       1.01086         -1.153878       0.075315        
+8       No      Show    8       H       -0.568155       -1.16105        0.835827        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_14.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_14.txt
new file mode 100644
index 0000000..9b1597c
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_14.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.765122        0.001245        
+2       No      Show    2       C       0.0             -0.765122       0.001245        
+3       No      Show    3       H       0.345926        1.158735        -0.949187       
+4       No      Show    4       H       -1.002737       1.15363         0.153083        
+5       No      Show    5       H       0.62929         1.166188        0.788634        
+6       No      Show    6       H       -0.345926       -1.158735       -0.949187       
+7       No      Show    7       H       1.002737        -1.15363        0.153083        
+8       No      Show    8       H       -0.62929        -1.166188       0.788634        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_15.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_15.txt
new file mode 100644
index 0000000..e4b8441
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_15.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.766736        0.001123        
+2       No      Show    2       C       0.0             -0.766736       0.001123        
+3       No      Show    3       H       0.261482        1.162527        -0.974754       
+4       No      Show    4       H       -0.986657       1.155744        0.235007        
+5       No      Show    5       H       0.690713        1.170665        0.733011        
+6       No      Show    6       H       -0.261482       -1.162527       -0.974754       
+7       No      Show    7       H       0.986657        -1.155744       0.235007        
+8       No      Show    8       H       -0.690713       -1.170665       0.733011        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_16.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_16.txt
new file mode 100644
index 0000000..c15fac3
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_16.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.768541        0.000699        
+2       No      Show    2       C       0.0             -0.768541       0.000699        
+3       No      Show    3       H       0.175244        1.166563        -0.993183       
+4       No      Show    4       H       -0.960258       1.160085        0.321861        
+5       No      Show    5       H       0.753292        1.173575        0.667128        
+6       No      Show    6       H       -0.175244       -1.166563       -0.993183       
+7       No      Show    7       H       0.960258        -1.160085       0.321861        
+8       No      Show    8       H       -0.753292       -1.173575       0.667128        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_17.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_17.txt
new file mode 100644
index 0000000..8c72801
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_17.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.770018        0.000246        
+2       No      Show    2       C       0.0             -0.770018       0.000246        
+3       No      Show    3       H       0.087884        1.169649        -1.004308       
+4       No      Show    4       H       -0.922466       1.165723        0.412698        
+5       No      Show    5       H       0.815185        1.173825        0.590132        
+6       No      Show    6       H       -0.087884       -1.169649       -1.004308       
+7       No      Show    7       H       0.922466        -1.165723       0.412698        
+8       No      Show    8       H       -0.815185       -1.173825       0.590132        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_18.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_18.txt
new file mode 100644
index 0000000..8b85316
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_18.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.770615        8.2e-05         
+2       No      Show    2       C       0.0             -0.770615       8.2e-05         
+3       No      Show    3       H       -3e-06          1.170693        -1.008099       
+4       No      Show    4       H       -0.8731         1.170958        0.503905        
+5       No      Show    5       H       0.87311         1.17103         0.503702        
+6       No      Show    6       H       3e-06           -1.170693       -1.008099       
+7       No      Show    7       H       0.8731          -1.170958       0.503905        
+8       No      Show    8       H       -0.87311        -1.17103        0.503702        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_19.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_19.txt
new file mode 100644
index 0000000..4a23e88
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_19.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.770059        0.000295        
+2       No      Show    2       C       0.0             -0.770059       0.000295        
+3       No      Show    3       H       -0.087902       1.169402        -1.004392       
+4       No      Show    4       H       -0.815273       1.173908        0.590254        
+5       No      Show    5       H       0.922364        1.165954        0.412365        
+6       No      Show    6       H       0.087902        -1.169402       -1.004392       
+7       No      Show    7       H       0.815273        -1.173908       0.590254        
+8       No      Show    8       H       -0.922364       -1.165954       0.412365        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_2.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_2.txt
new file mode 100644
index 0000000..cc390f5
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_2.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.765108        0.003449        
+2       No      Show    2       C       -0.0            -0.765108       0.003449        
+3       No      Show    3       H       0.995673        1.159747        -0.172118       
+4       No      Show    4       H       -0.632988       1.151018        -0.789905       
+5       No      Show    5       H       -0.368144       1.16775         0.941332        
+6       No      Show    6       H       -0.995673       -1.159747       -0.172118       
+7       No      Show    7       H       0.632988        -1.151018       -0.789905       
+8       No      Show    8       H       0.368144        -1.16775        0.941332        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_20.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_20.txt
new file mode 100644
index 0000000..22f998d
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_20.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.768596        0.000767        
+2       No      Show    2       C       0.0             -0.768596       0.000767        
+3       No      Show    3       H       -0.175279       1.166211        -0.993275       
+4       No      Show    4       H       -0.753277       1.173691        0.667192        
+5       No      Show    5       H       0.960224        1.16047         0.32148         
+6       No      Show    6       H       0.175279        -1.166211       -0.993275       
+7       No      Show    7       H       0.753277        -1.173691       0.667192        
+8       No      Show    8       H       -0.960224       -1.16047        0.32148         
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_21.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_21.txt
new file mode 100644
index 0000000..8903b05
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_21.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.766793        0.001195        
+2       No      Show    2       C       0.0             -0.766793       0.001195        
+3       No      Show    3       H       -0.261539       1.162121        -0.974866       
+4       No      Show    4       H       -0.690819       1.17075         0.733095        
+5       No      Show    5       H       0.986394        1.156361        0.234603        
+6       No      Show    6       H       0.261539        -1.162121       -0.974866       
+7       No      Show    7       H       0.690819        -1.17075        0.733095        
+8       No      Show    8       H       -0.986394       -1.156361       0.234603        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_22.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_22.txt
new file mode 100644
index 0000000..02d5a62
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_22.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.76517         0.001299        
+2       No      Show    2       C       0.0             -0.76517        0.001299        
+3       No      Show    3       H       -0.345976       1.158404        -0.949254       
+4       No      Show    4       H       -0.629272       1.166168        0.788714        
+5       No      Show    5       H       1.002521        1.154406        0.152747        
+6       No      Show    6       H       0.345976        -1.158404       -0.949254       
+7       No      Show    7       H       0.629272        -1.166168       0.788714        
+8       No      Show    8       H       -1.002521       -1.154406       0.152747        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_23.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_23.txt
new file mode 100644
index 0000000..80dd5aa
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_23.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.764057        0.000876        
+2       No      Show    2       C       0.0             -0.764057       0.000876        
+3       No      Show    3       H       -0.427743       1.156377        -0.916416       
+4       No      Show    4       H       -0.568277       1.16099         0.83589         
+5       No      Show    5       H       1.010614        1.154287        0.075272        
+6       No      Show    6       H       0.427743        -1.156377       -0.916416       
+7       No      Show    7       H       0.568277        -1.16099        0.83589         
+8       No      Show    8       H       -1.010614       -1.154287       0.075272        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_24.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_24.txt
new file mode 100644
index 0000000..16a202f
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_24.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.763661        7e-06           
+2       No      Show    2       C       0.0             -0.763661       7e-06           
+3       No      Show    3       H       -0.506052       1.156323        -0.876495       
+4       No      Show    4       H       -0.506163       1.156239        0.876487        
+5       No      Show    5       H       1.012045        1.156417        -3.5e-05        
+6       No      Show    6       H       0.506052        -1.156323       -0.876495       
+7       No      Show    7       H       0.506163        -1.156239       0.876487        
+8       No      Show    8       H       -1.012045       -1.156417       -3.5e-05        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_25.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_25.txt
new file mode 100644
index 0000000..65824d9
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_25.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.764037        -0.001145       
+2       No      Show    2       C       -0.0            -0.764037       -0.001145       
+3       No      Show    3       H       -0.580167       1.158194        -0.829705       
+4       No      Show    4       H       -0.440717       1.152917        0.911941        
+5       No      Show    5       H       1.007465        1.160379        -0.075368       
+6       No      Show    6       H       0.580167        -1.158194       -0.829705       
+7       No      Show    7       H       0.440717        -1.152917       0.911941        
+8       No      Show    8       H       -1.007465       -1.160379       -0.075368       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_26.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_26.txt
new file mode 100644
index 0000000..2505e56
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_26.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.765124        -0.002231       
+2       No      Show    2       C       -0.0            -0.765124       -0.002231       
+3       No      Show    3       H       -0.649571       1.161346        -0.776355       
+4       No      Show    4       H       -0.369523       1.152012        0.942805        
+5       No      Show    5       H       0.996928        1.165259        -0.153065       
+6       No      Show    6       H       0.649571        -1.161346       -0.776355       
+7       No      Show    7       H       0.369523        -1.152012       0.942805        
+8       No      Show    8       H       -0.996928       -1.165259       -0.153065       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_27.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_27.txt
new file mode 100644
index 0000000..a0d5b61
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_27.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.76674         -0.002876       
+2       No      Show    2       C       -0.0            -0.76674        -0.002876       
+3       No      Show    3       H       -0.713875       1.164836        -0.716747       
+4       No      Show    4       H       -0.290297       1.154186        0.969089        
+5       No      Show    5       H       0.97951         1.170004        -0.235086       
+6       No      Show    6       H       0.713875        -1.164836       -0.716747       
+7       No      Show    7       H       0.290297        -1.154186       0.969089        
+8       No      Show    8       H       -0.97951        -1.170004       -0.235086       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_28.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_28.txt
new file mode 100644
index 0000000..acabacd
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_28.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.768537        -0.002723       
+2       No      Show    2       C       -0.0            -0.768537       -0.002723       
+3       No      Show    3       H       -0.772816       1.167847        -0.651189       
+4       No      Show    4       H       -0.201547       1.159104        0.989814        
+5       No      Show    5       H       0.953755        1.173349        -0.322287       
+6       No      Show    6       H       0.772816        -1.167847       -0.651189       
+7       No      Show    7       H       0.201547        -1.159104       0.989814        
+8       No      Show    8       H       -0.953755       -1.173349       -0.322287       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_29.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_29.txt
new file mode 100644
index 0000000..073b57a
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_29.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.769991        -0.001682       
+2       No      Show    2       C       -0.0            -0.769991       -0.001682       
+3       No      Show    3       H       -0.826033       1.169784        -0.580074       
+4       No      Show    4       H       -0.103776       1.165435        1.003416        
+5       No      Show    5       H       0.918236        1.173947        -0.413249       
+6       No      Show    6       H       0.826033        -1.169784       -0.580074       
+7       No      Show    7       H       0.103776        -1.165435       1.003416        
+8       No      Show    8       H       -0.918236       -1.173947       -0.413249       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_3.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_3.txt
new file mode 100644
index 0000000..3c7e60a
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_3.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.766725        0.004062        
+2       No      Show    2       C       -0.0            -0.766725       0.004062        
+3       No      Show    3       H       0.97571         1.162957        -0.25738        
+4       No      Show    4       H       -0.696117       1.153517        -0.73432        
+5       No      Show    5       H       -0.289076       1.172428        0.967326        
+6       No      Show    6       H       -0.97571        -1.162957       -0.25738        
+7       No      Show    7       H       0.696117        -1.153517       -0.73432        
+8       No      Show    8       H       0.289076        -1.172428       0.967326        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_30.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_30.txt
new file mode 100644
index 0000000..58c1f8d
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_30.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.770565        5.9e-05         
+2       No      Show    2       C       -0.0            -0.770565       5.9e-05         
+3       No      Show    3       H       -0.873216       1.170319        -0.504089       
+4       No      Show    4       H       -0.000316       1.171066        1.008056        
+5       No      Show    5       H       0.87263         1.171112        -0.504323       
+6       No      Show    6       H       0.873216        -1.170319       -0.504089       
+7       No      Show    7       H       0.000316        -1.171066       1.008056        
+8       No      Show    8       H       -0.87263        -1.171112       -0.504323       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_31.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_31.txt
new file mode 100644
index 0000000..111d249
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_31.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.770009        0.001987        
+2       No      Show    2       C       -0.0            -0.770009       0.001987        
+3       No      Show    3       H       -0.914054       1.169209        -0.42424        
+4       No      Show    4       H       0.103165        1.174408        1.002895        
+5       No      Show    5       H       0.818405        1.165379        -0.590578       
+6       No      Show    6       H       0.914054        -1.169209       -0.42424        
+7       No      Show    7       H       -0.103165       -1.174408       1.002895        
+8       No      Show    8       H       -0.818405       -1.165379       -0.590578       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_32.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_32.txt
new file mode 100644
index 0000000..ea0dc4b
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_32.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.768556        0.00348         
+2       No      Show    2       C       -0.0            -0.768556       0.00348         
+3       No      Show    3       H       -0.948332       1.166585        -0.341682       
+4       No      Show    4       H       0.200814        1.174776        0.988691        
+5       No      Show    5       H       0.758471        1.158683        -0.667886       
+6       No      Show    6       H       0.948332        -1.166585       -0.341682       
+7       No      Show    7       H       -0.200814       -1.174776       0.988691        
+8       No      Show    8       H       -0.758471       -1.158683       -0.667886       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_33.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_33.txt
new file mode 100644
index 0000000..362ddb9
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_33.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.766754        0.004033        
+2       No      Show    2       C       -0.0            -0.766754       0.004033        
+3       No      Show    3       H       -0.975712       1.163063        -0.257406       
+4       No      Show    4       H       0.289197        1.172394        0.967475        
+5       No      Show    5       H       0.695966        1.153351        -0.734268       
+6       No      Show    6       H       0.975712        -1.163063       -0.257406       
+7       No      Show    7       H       -0.289197       -1.172394       0.967475        
+8       No      Show    8       H       -0.695966       -1.153351       -0.734268       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_34.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_34.txt
new file mode 100644
index 0000000..247131f
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_34.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.765133        0.003478        
+2       No      Show    2       C       -0.0            -0.765133       0.003478        
+3       No      Show    3       H       -0.995768       1.159585        -0.1721         
+4       No      Show    4       H       0.368085        1.167813        0.941251        
+5       No      Show    5       H       0.63291         1.151107        -0.790018       
+6       No      Show    6       H       0.995768        -1.159585       -0.1721         
+7       No      Show    7       H       -0.368085       -1.167813       0.941251        
+8       No      Show    8       H       -0.63291        -1.151107       -0.790018       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_35.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_35.txt
new file mode 100644
index 0000000..8604698
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_35.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.764044        0.001992        
+2       No      Show    2       C       -0.0            -0.764044       0.001992        
+3       No      Show    3       H       -1.008027       1.15705         -0.086196       
+4       No      Show    4       H       0.439452        1.162052        0.911011        
+5       No      Show    5       H       0.569812        1.152377        -0.836769       
+6       No      Show    6       H       1.008027        -1.15705        -0.086196       
+7       No      Show    7       H       -0.439452       -1.162052       0.911011        
+8       No      Show    8       H       -0.569812       -1.152377       -0.836769       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_36.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_36.txt
new file mode 100644
index 0000000..2f6e77f
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_36.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       -0.0            0.763665        -6e-06          
+2       No      Show    2       C       -0.0            -0.763665       -6e-06          
+3       No      Show    3       H       -1.012181       1.156071        -4e-06          
+4       No      Show    4       H       0.505895        1.156447        0.876552        
+5       No      Show    5       H       0.505848        1.156531        -0.876509       
+6       No      Show    6       H       1.012181        -1.156071       -4e-06          
+7       No      Show    7       H       -0.505895       -1.156447       0.876552        
+8       No      Show    8       H       -0.505848       -1.156531       -0.876509       
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_4.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_4.txt
new file mode 100644
index 0000000..d143498
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_4.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.768527        0.003449        
+2       No      Show    2       C       -0.0            -0.768527       0.003449        
+3       No      Show    3       H       0.948525        1.165844        -0.341788       
+4       No      Show    4       H       -0.758378       1.15932         -0.66764        
+5       No      Show    5       H       -0.200344       1.174991        0.988733        
+6       No      Show    6       H       -0.948525       -1.165844       -0.341788       
+7       No      Show    7       H       0.758378        -1.15932        -0.66764        
+8       No      Show    8       H       0.200344        -1.174991       0.988733        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_5.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_5.txt
new file mode 100644
index 0000000..9b0ebd9
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_5.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.769998        0.001976        
+2       No      Show    2       C       -0.0            -0.769998       0.001976        
+3       No      Show    3       H       0.914312        1.168279        -0.424377       
+4       No      Show    4       H       -0.818341       1.16656         -0.590292       
+5       No      Show    5       H       -0.102518       1.174344        1.002815        
+6       No      Show    6       H       -0.914312       -1.168279       -0.424377       
+7       No      Show    7       H       0.818341        -1.16656        -0.590292       
+8       No      Show    8       H       0.102518        -1.174344       1.002815        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_6.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_6.txt
new file mode 100644
index 0000000..0b90247
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_6.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.770587        9e-06           
+2       No      Show    2       C       -0.0            -0.770587       9e-06           
+3       No      Show    3       H       0.873301        1.169953        -0.504195       
+4       No      Show    4       H       -0.872579       1.171898        -0.503966       
+5       No      Show    5       H       0.000806        1.170753        1.008106        
+6       No      Show    6       H       -0.873301       -1.169953       -0.504195       
+7       No      Show    7       H       0.872579        -1.171898       -0.503966       
+8       No      Show    8       H       -0.000806       -1.170753       1.008106        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_7.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_7.txt
new file mode 100644
index 0000000..499acb8
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_7.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.770026        -0.001687       
+2       No      Show    2       C       -0.0            -0.770026       -0.001687       
+3       No      Show    3       H       0.826059        1.169699        -0.580103       
+4       No      Show    4       H       -0.918306       1.174211        -0.413172       
+5       No      Show    5       H       0.104029        1.165058        1.003395        
+6       No      Show    6       H       -0.826059       -1.169699       -0.580103       
+7       No      Show    7       H       0.918306        -1.174211       -0.413172       
+8       No      Show    8       H       -0.104029       -1.165058       1.003395        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_8.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_8.txt
new file mode 100644
index 0000000..e949814
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_8.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.768568        -0.002704       
+2       No      Show    2       C       -0.0            -0.768568       -0.002704       
+3       No      Show    3       H       0.772871        1.167683        -0.651224       
+4       No      Show    4       H       -0.953851       1.1732          -0.322303       
+5       No      Show    5       H       0.201795        1.159057        0.989752        
+6       No      Show    6       H       -0.772871       -1.167683       -0.651224       
+7       No      Show    7       H       0.953851        -1.1732         -0.322303       
+8       No      Show    8       H       -0.201795       -1.159057       0.989752        
diff --git a/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_9.txt b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_9.txt
new file mode 100644
index 0000000..1c2b496
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_9.txt
@@ -0,0 +1,9 @@
+Row	Highlight	Display	Tag	Symbol	X	Y	Z
+1       No      Show    1       C       0.0             0.766764        -0.002835       
+2       No      Show    2       C       -0.0            -0.766764       -0.002835       
+3       No      Show    3       H       0.713918        1.164732        -0.716756       
+4       No      Show    4       H       -0.979733       1.169618        -0.235117       
+5       No      Show    5       H       0.290478        1.154394        0.968882        
+6       No      Show    6       H       -0.713918       -1.164732       -0.716756       
+7       No      Show    7       H       0.979733        -1.169618       -0.235117       
+8       No      Show    8       H       -0.290478       -1.154394       0.968882        
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 68b1aab..75e8756 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -1,5 +1,6 @@
 import os
 
+import numpy as np
 import unyt as u
 
 import mosdef_dihedral_fit.utils.math_operations as mdf_math
@@ -128,16 +129,45 @@ def test_write_xyz_file_from_gaussian(self):
         assert "dihedral_coords_position_2.coor" in os.listdir()
 
     def test_check_guassian_angle_energy_file_correct(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("dihedral.txt")
+        assert check_guassian_angle_energy_file_correct(full_path)
 
     def test_check_guassian_optimized_coordinate_file_correct(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("dihedral_coords_position_36.txt")
+        assert check_guassian_optimized_coordinate_file_correct(full_path)
 
     def test_get_final_gaussian_output_file_data(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("qm_files/")
+        in_indices = [3, 1, 2, 8]
+        out = get_final_gaussian_output_file_data(
+            {full_path: list(map(int, np.arange(32, dtype=int)))}, in_indices
+        )
+        (
+            angles,
+            energies,
+            coords,
+            elements,
+            n_atoms,
+            out_indices,
+        ) = get_final_gaussian_output_file_data(
+            {full_path: list(np.arange(32, dtype=int))}, [3, 1, 2, 8]
+        )
+        assert out
+        assert in_indices == out_indices
+        assert angles == ["150.0", "160.0", "170.0", "-180.0"]
+        assert np.allclose(
+            np.array(energies).astype(float),
+            np.array(
+                [-79.2264709151, -79.2276351404, -79.2284591083, -79.2287549865]
+            ),
+        )
+        assert np.shape(coords) == (
+            4,
+            n_atoms,
+            3,
+        )  # 4 to grab from, 8 total atoms,
+        assert elements == ["C", "C", "H", "H", "H", "H", "H", "H"]
+        assert n_atoms == 8
 
     def test_get_gaussian_log_file_data(self):
         # load from tests/files
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index 0c7c91b..4e87c5d 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -525,7 +525,7 @@ def get_final_gaussian_output_file_data(
                 )
             if isinstance(value_j, list):
                 for r_i in value_j:
-                    if not isinstance(r_i, int) or r_i < 0:
+                    if not isinstance(r_i, (int, np.int64)) or r_i < 0:
                         raise TypeError(
                             f"ERROR: In the 'get_final_gaussian_output_file_data' function, "
                             f"the 'qm_log_files_and_entries_to_remove_dict' values '{value_j}' "

From e991a331985e67114cbcaac74b86c403fbf88681 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Fri, 27 Oct 2023 14:31:56 -0500
Subject: [PATCH 11/30] merge in main

---
 .../tests/files/CT_CT_C_OH_multiplicity_1.log | 31966 ++++++++++++++++
 .../CT_CT_C_OH_Gaussian_multiplicity_1.txt    |    54 +
 ...rotonated_fragment_CT_CT_C_OH_in_COOH.mol2 |    36 +
 ..._CT_CT_C_OH_in_COOH_bad_element_order.mol2 |    36 +
 .../output/CT_CT_C_OH_multiplicity_1.log      | 31966 ++++++++++++++++
 .../HC_CT_CT_HC_Gaussian_multiplicity_1.txt   |    51 +
 .../input/starting_coords/ethane_aa.mol2      |    30 +
 .../output/GOMC_pdb_psf_ff_files.psf          |    45 +
 ...OMC_pdb_psf_ff_files_dihedrals_per_xml.inp |    72 +
 ...GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp |    74 +
 .../output/HC_CT_CT_HC_multiplicity_1.log     | 23312 +++++++++++
 ..._CT_CT_HC_multiplicity_1_copy_for_test.log | 23312 +++++++++++
 .../tests/test_file_read_write.py             |   199 +-
 .../utils/file_read_and_write.py              |     4 +-
 14 files changed, 111141 insertions(+), 16 deletions(-)
 create mode 100644 mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/CT_CT_C_OH_Gaussian_multiplicity_1.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH.mol2
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH_bad_element_order.mol2
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/HC_CT_CT_HC_Gaussian_multiplicity_1.txt
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log
 create mode 100644 mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log

diff --git a/mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log b/mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log
new file mode 100644
index 0000000..b221b50
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log
@@ -0,0 +1,31966 @@
+ Entering Gaussian System, Link 0=g16
+ Initial command:
+ /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe "/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/protonated_fragment__CT_CT_C_OH/version_1/Gau-194578.inp" -scrdir="/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/protonated_fragment__CT_CT_C_OH/version_1/"
+ Entering Link 1 = /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe PID=    194579.
+
+ Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
+
+ This is part of the Gaussian(R) 16 program.  It is based on
+ the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+                    RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 16, Revision B.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
+ G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
+ J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
+ J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
+ F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
+ T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
+ G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
+ J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
+ T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
+ F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
+ V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
+ J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
+ J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
+ J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
+
+ ******************************************
+ Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
+                26-Dec-2022
+ ******************************************
+ %chk=CT_CT_C_OH_version_1.chk
+ %nproc=4
+ Will use up to    4 processors via shared memory.
+ %mem=32GB
+ ----------------------------------------------------------------------
+ # opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrien
+ t
+ ----------------------------------------------------------------------
+ 1/18=120,19=15,38=1/1,3;
+ 2/9=2110,12=2,17=6,18=5,40=1/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4//1;
+ 5/5=2,7=1000,38=5/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(2);
+ 2/9=2110/2;
+ 99//99;
+ 2/9=2110/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4/5=5,16=3,69=1/1;
+ 5/5=2,7=1000,38=5/2;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(-5);
+ 2/9=2110/2;
+ 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
+ 99/9=1/99;
+ ---------------------------
+ Dihedral Scan at UHF/6-31G*
+ ---------------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ C                     0.        0.        0.
+ C                    -1.5       0.        0.
+ C                    -2.2       1.2124    0.
+ O                     0.7      -1.2124    0.
+ O                     0.771     1.1685    0.
+ H                    -1.8198   -0.4847   -0.8141
+ H                    -1.8198   -0.4847    0.8141
+ H                    -1.544     1.9671    0.
+ H                    -2.7722    1.258    -0.8188
+ H                    -2.7722    1.258     0.8188
+ H                     1.7395    0.9195    0.
+
+ The following ModRedundant input section has been read:
+ D       5       1       2       3 S  36 10.000
+
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+                           ----------------------------
+                           !    Initial Parameters    !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5            estimate D2E/DX2                !
+ ! R2    R(1,4)                  1.4            estimate D2E/DX2                !
+ ! R3    R(1,5)                  1.3999         estimate D2E/DX2                !
+ ! R4    R(2,3)                  1.4            estimate D2E/DX2                !
+ ! R5    R(2,6)                  1.0            estimate D2E/DX2                !
+ ! R6    R(2,7)                  1.0            estimate D2E/DX2                !
+ ! R7    R(3,8)                  1.0            estimate D2E/DX2                !
+ ! R8    R(3,9)                  1.0            estimate D2E/DX2                !
+ ! R9    R(3,10)                 1.0            estimate D2E/DX2                !
+ ! R10   R(5,11)                 1.0            estimate D2E/DX2                !
+ ! A1    A(2,1,4)              120.0007         estimate D2E/DX2                !
+ ! A2    A(2,1,5)              123.4176         estimate D2E/DX2                !
+ ! A3    A(4,1,5)              116.5816         estimate D2E/DX2                !
+ ! A4    A(1,2,3)              120.0007         estimate D2E/DX2                !
+ ! A5    A(1,2,6)              108.6512         estimate D2E/DX2                !
+ ! A6    A(1,2,7)              108.6512         estimate D2E/DX2                !
+ ! A7    A(3,2,6)              105.0618         estimate D2E/DX2                !
+ ! A8    A(3,2,7)              105.0618         estimate D2E/DX2                !
+ ! A9    A(6,2,7)              108.9998         estimate D2E/DX2                !
+ ! A10   A(2,3,8)              109.0015         estimate D2E/DX2                !
+ ! A11   A(2,3,9)              109.0025         estimate D2E/DX2                !
+ ! A12   A(2,3,10)             109.0025         estimate D2E/DX2                !
+ ! A13   A(8,3,9)              109.9364         estimate D2E/DX2                !
+ ! A14   A(8,3,10)             109.9364         estimate D2E/DX2                !
+ ! A15   A(9,3,10)             109.9358         estimate D2E/DX2                !
+ ! A16   A(1,5,11)             108.9992         estimate D2E/DX2                !
+ ! D1    D(4,1,2,3)            180.0            estimate D2E/DX2                !
+ ! D2    D(4,1,2,6)            -59.2312         estimate D2E/DX2                !
+ ! D3    D(4,1,2,7)             59.2312         estimate D2E/DX2                !
+ ! D4    D(5,1,2,3)              0.0            Scan                            !
+ ! D5    D(5,1,2,6)            120.7688         estimate D2E/DX2                !
+ ! D6    D(5,1,2,7)           -120.7688         estimate D2E/DX2                !
+ ! D7    D(2,1,5,11)           180.0            estimate D2E/DX2                !
+ ! D8    D(4,1,5,11)             0.0            estimate D2E/DX2                !
+ ! D9    D(1,2,3,8)              0.0            estimate D2E/DX2                !
+ ! D10   D(1,2,3,9)            120.0001         estimate D2E/DX2                !
+ ! D11   D(1,2,3,10)          -120.0001         estimate D2E/DX2                !
+ ! D12   D(6,2,3,8)           -122.5335         estimate D2E/DX2                !
+ ! D13   D(6,2,3,9)             -2.5334         estimate D2E/DX2                !
+ ! D14   D(6,2,3,10)           117.4664         estimate D2E/DX2                !
+ ! D15   D(7,2,3,8)            122.5335         estimate D2E/DX2                !
+ ! D16   D(7,2,3,9)           -117.4664         estimate D2E/DX2                !
+ ! D17   D(7,2,3,10)             2.5334         estimate D2E/DX2                !
+ --------------------------------------------------------------------------------
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of optimizations in scan=  37
+ Number of steps in this run=     53 maximum allowed number of steps=    100.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          6           0       -1.500000    0.000000    0.000000
+      3          6           0       -2.200000    1.212400    0.000000
+      4          8           0        0.700000   -1.212400    0.000000
+      5          8           0        0.771000    1.168500    0.000000
+      6          1           0       -1.819800   -0.484700   -0.814100
+      7          1           0       -1.819800   -0.484700    0.814100
+      8          1           0       -1.544000    1.967100    0.000000
+      9          1           0       -2.772200    1.258000   -0.818800
+     10          1           0       -2.772200    1.258000    0.818800
+     11          1           0        1.739500    0.919500    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.500000   0.000000
+     3  C    2.511954   1.399969   0.000000
+     4  O    1.399969   2.511954   3.780166   0.000000
+     5  O    1.399940   2.553984   2.971324   2.381958   0.000000
+     6  H    2.051674   0.999982   1.920276   2.746215   3.179320
+     7  H    2.051674   0.999982   1.920276   2.746215   3.179320
+     8  H    2.500684   1.967592   0.999954   3.891626   2.448875
+     9  H    3.152474   1.967610   0.999963   4.339295   3.637679
+    10  H    3.152474   1.967610   0.999963   4.339295   3.637679
+    11  H    1.967572   3.367468   3.950373   2.371826   0.999997
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.628200   0.000000
+     8  H    2.598105   2.598105   0.000000
+     9  H    1.985974   2.571076   1.637599   0.000000
+    10  H    2.571076   1.985974   1.637599   1.637600   0.000000
+    11  H    3.911924   3.911924   3.446569   4.597875   4.597875
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.278505   -0.488633    0.000000
+      2          6           0        1.020524    0.261383    0.000000
+      3          6           0        1.020524    1.661353    0.000000
+      4          8           0       -0.278505   -1.888602    0.000000
+      5          8           0       -1.530468    0.137802    0.000000
+      6          1           0        1.539832    0.001528    0.814100
+      7          1           0        1.539832    0.001528   -0.814100
+      8          1           0        0.075057    1.986930    0.000000
+      9          1           0        1.493259    1.986949    0.818800
+     10          1           0        1.493259    1.986949   -0.818800
+     11          1           0       -2.244705   -0.562098    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1318304           3.7477185           2.7344707
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       175.6464943547 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.24D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ The electronic state of the initial guess is 1-A'.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.722996610     A.U. after   14 cycles
+            NFock= 14  Conv=0.71D-08     -V/T= 2.0009
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ The electronic state is 1-A'.
+ Alpha  occ. eigenvalues --  -20.63959 -20.54108 -11.42075 -11.23312 -11.19135
+ Alpha  occ. eigenvalues --   -1.42426  -1.25961  -1.13152  -0.93408  -0.82939
+ Alpha  occ. eigenvalues --   -0.70276  -0.68395  -0.67664  -0.61162  -0.59557
+ Alpha  occ. eigenvalues --   -0.53619  -0.53283  -0.52632  -0.42989  -0.42311
+ Alpha virt. eigenvalues --    0.13054   0.20349   0.23760   0.27836   0.31099
+ Alpha virt. eigenvalues --    0.33105   0.39630   0.40453   0.42659   0.45831
+ Alpha virt. eigenvalues --    0.51686   0.69304   0.70693   0.74108   0.80161
+ Alpha virt. eigenvalues --    0.81182   0.82446   0.86773   0.93005   1.00507
+ Alpha virt. eigenvalues --    1.03392   1.06375   1.14251   1.16149   1.17197
+ Alpha virt. eigenvalues --    1.20764   1.22166   1.26345   1.30419   1.34590
+ Alpha virt. eigenvalues --    1.34987   1.37212   1.39423   1.51590   1.57417
+ Alpha virt. eigenvalues --    1.66330   1.68565   1.76439   1.82518   1.97336
+ Alpha virt. eigenvalues --    1.97801   2.06693   2.09970   2.11625   2.16846
+ Alpha virt. eigenvalues --    2.17136   2.26702   2.32780   2.44482   2.47230
+ Alpha virt. eigenvalues --    2.55475   2.56011   2.70231   2.72080   2.75699
+ Alpha virt. eigenvalues --    2.77943   2.84856   2.93458   3.04691   3.12026
+ Alpha virt. eigenvalues --    3.26625   3.31566   4.15883   4.29920   4.55994
+ Alpha virt. eigenvalues --    4.74757   4.94619
+  Beta  occ. eigenvalues --  -20.63959 -20.54108 -11.42075 -11.23312 -11.19135
+  Beta  occ. eigenvalues --   -1.42426  -1.25961  -1.13152  -0.93408  -0.82939
+  Beta  occ. eigenvalues --   -0.70276  -0.68395  -0.67664  -0.61162  -0.59557
+  Beta  occ. eigenvalues --   -0.53619  -0.53283  -0.52632  -0.42989  -0.42311
+  Beta virt. eigenvalues --    0.13054   0.20349   0.23760   0.27836   0.31099
+  Beta virt. eigenvalues --    0.33105   0.39630   0.40453   0.42659   0.45831
+  Beta virt. eigenvalues --    0.51686   0.69304   0.70693   0.74108   0.80161
+  Beta virt. eigenvalues --    0.81182   0.82446   0.86773   0.93005   1.00507
+  Beta virt. eigenvalues --    1.03392   1.06375   1.14251   1.16149   1.17197
+  Beta virt. eigenvalues --    1.20764   1.22166   1.26345   1.30419   1.34590
+  Beta virt. eigenvalues --    1.34987   1.37212   1.39423   1.51590   1.57417
+  Beta virt. eigenvalues --    1.66330   1.68565   1.76439   1.82518   1.97336
+  Beta virt. eigenvalues --    1.97801   2.06693   2.09970   2.11625   2.16846
+  Beta virt. eigenvalues --    2.17136   2.26702   2.32780   2.44482   2.47230
+  Beta virt. eigenvalues --    2.55475   2.56011   2.70231   2.72080   2.75699
+  Beta virt. eigenvalues --    2.77943   2.84856   2.93458   3.04691   3.12026
+  Beta virt. eigenvalues --    3.26625   3.31566   4.15883   4.29920   4.55994
+  Beta virt. eigenvalues --    4.74757   4.94619
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    4.265250   0.354690  -0.033920   0.462890   0.271617  -0.026298
+     2  C    0.354690   5.225939   0.239277  -0.055095  -0.057320   0.410996
+     3  C   -0.033920   0.239277   5.172786   0.003024   0.000784  -0.053891
+     4  O    0.462890  -0.055095   0.003024   8.306129  -0.063540  -0.000448
+     5  O    0.271617  -0.057320   0.000784  -0.063540   8.321508   0.001202
+     6  H   -0.026298   0.410996  -0.053891  -0.000448   0.001202   0.447524
+     7  H   -0.026298   0.410996  -0.053891  -0.000448   0.001202  -0.012457
+     8  H   -0.009175  -0.052563   0.410372   0.000136   0.003835   0.004462
+     9  H    0.002309  -0.044007   0.412272  -0.000052  -0.000009  -0.012279
+    10  H    0.002309  -0.044007   0.412272  -0.000052  -0.000009   0.004104
+    11  H   -0.012476   0.004663  -0.000322   0.007772   0.243120  -0.000096
+               7          8          9         10         11
+     1  C   -0.026298  -0.009175   0.002309   0.002309  -0.012476
+     2  C    0.410996  -0.052563  -0.044007  -0.044007   0.004663
+     3  C   -0.053891   0.410372   0.412272   0.412272  -0.000322
+     4  O   -0.000448   0.000136  -0.000052  -0.000052   0.007772
+     5  O    0.001202   0.003835  -0.000009  -0.000009   0.243120
+     6  H   -0.012457   0.004462  -0.012279   0.004104  -0.000096
+     7  H    0.447524   0.004462   0.004104  -0.012279  -0.000096
+     8  H    0.004462   0.473399  -0.021496  -0.021496  -0.000123
+     9  H    0.004104  -0.021496   0.506055  -0.027458   0.000006
+    10  H   -0.012279  -0.021496  -0.027458   0.506055   0.000006
+    11  H   -0.000096  -0.000123   0.000006   0.000006   0.265275
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+               7          8          9         10         11
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C    0.749105   0.000000
+     2  C   -0.393568   0.000000
+     3  C   -0.508762   0.000000
+     4  O   -0.660316   0.000000
+     5  O   -0.722389   0.000000
+     6  H    0.237181   0.000000
+     7  H    0.237181   0.000000
+     8  H    0.208187   0.000000
+     9  H    0.180555   0.000000
+    10  H    0.180555   0.000000
+    11  H    0.492272   0.000000
+ Sum of Mulliken charges =  -0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.749105   0.000000
+     2  C    0.080793   0.000000
+     3  C    0.060535   0.000000
+     4  O   -0.660316   0.000000
+     5  O   -0.230117   0.000000
+ Electronic spatial extent (au):  <R**2>=            455.8355
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.4058    Y=              2.9473    Z=              0.0000  Tot=              2.9751
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -23.7579   YY=            -39.2611   ZZ=            -29.0244
+   XY=              2.8257   XZ=             -0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              6.9232   YY=             -8.5800   ZZ=              1.6568
+   XY=              2.8257   XZ=             -0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=            -18.0696  YYY=             13.0447  ZZZ=              0.0000  XYY=             -0.9622
+  XXY=             -6.9918  XXZ=              0.0000  XZZ=              0.1953  YZZ=             -0.6396
+  YYZ=              0.0000  XYZ=             -0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=           -173.3173 YYYY=           -333.1589 ZZZZ=            -34.9640 XXXY=            -33.7950
+ XXXZ=              0.0000 YYYX=            -57.3598 YYYZ=             -0.0000 ZZZX=              0.0000
+ ZZZY=             -0.0000 XXYY=            -84.5633 XXZZ=            -40.2549 YYZZ=            -55.1991
+ XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=            -15.7465
+ N-N= 1.756464943547D+02 E-N=-9.785639794393D+02  KE= 2.664722531693D+02
+ Symmetry A'   KE= 2.541008314349D+02
+ Symmetry A"   KE= 1.237142173446D+01
+ Symmetry A'   SP= 0.000000000000D+00
+ Symmetry A"   SP= 0.000000000000D+00
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  C(13)              0.00000       0.00000       0.00000       0.00000
+     4  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     5  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+     9  H(1)               0.00000       0.00000       0.00000       0.00000
+    10  H(1)               0.00000       0.00000       0.00000       0.00000
+    11  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     4 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     5 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     9 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    10 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    11 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.162787521   -0.137913605   -0.000000000
+      2        6           0.077081176   -0.004405121    0.000000000
+      3        6           0.001764486    0.033953152   -0.000000000
+      4        8          -0.105838230    0.182997561    0.000000000
+      5        8          -0.020240825   -0.062528468    0.000000000
+      6        1          -0.006822094   -0.055582461   -0.057097345
+      7        1          -0.006822094   -0.055582461    0.057097345
+      8        1           0.038567423    0.068530502    0.000000000
+      9        1          -0.046731696    0.014730117   -0.058775433
+     10        1          -0.046731696    0.014730117    0.058775433
+     11        1          -0.047013971    0.001070666    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.182997561 RMS     0.063852180
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.211399654 RMS     0.050081500
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00890   0.01693   0.02089   0.03405   0.06186
+     Eigenvalues ---    0.07004   0.07004   0.10599   0.12830   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.22202   0.25000
+     Eigenvalues ---    0.25000   0.32377   0.45626   0.45626   0.45630
+     Eigenvalues ---    0.47689   0.47691   0.47691   0.47695   0.47695
+     Eigenvalues ---    0.476961000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.75709474D-01 EMin= 8.89813319D-03
+ Linear search not attempted -- first point.
+ Maximum step size (   0.300) exceeded in Quadratic search.
+    -- Step size scaled by   0.558
+ Iteration  1 RMS(Cart)=  0.06227817 RMS(Int)=  0.00079459
+ Iteration  2 RMS(Cart)=  0.00087524 RMS(Int)=  0.00032455
+ Iteration  3 RMS(Cart)=  0.00000111 RMS(Int)=  0.00032455
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00032455
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 4.89D-09 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.83459  -0.01031   0.00000  -0.01152  -0.01152   2.82307
+    R2        2.64556  -0.21140   0.00000  -0.18674  -0.18674   2.45881
+    R3        2.64550  -0.08834   0.00000  -0.07803  -0.07803   2.56748
+    R4        2.64556   0.14083   0.00000   0.12441   0.12441   2.76997
+    R5        1.88969   0.07561   0.00000   0.06467   0.06467   1.95437
+    R6        1.88969   0.07561   0.00000   0.06467   0.06467   1.95437
+    R7        1.88964   0.07702   0.00000   0.06588   0.06588   1.95552
+    R8        1.88966   0.07554   0.00000   0.06461   0.06461   1.95427
+    R9        1.88966   0.07554   0.00000   0.06461   0.06461   1.95427
+   R10        1.88972  -0.04580   0.00000  -0.03918  -0.03918   1.85054
+    A1        2.09441   0.01266   0.00000   0.01660   0.01660   2.11101
+    A2        2.15404  -0.02573   0.00000  -0.03374  -0.03374   2.12030
+    A3        2.03473   0.01307   0.00000   0.01714   0.01714   2.05188
+    A4        2.09441  -0.01503   0.00000  -0.01964  -0.01935   2.07506
+    A5        1.89632  -0.01071   0.00000  -0.02384  -0.02369   1.87263
+    A6        1.89632  -0.01071   0.00000  -0.02384  -0.02369   1.87263
+    A7        1.83367   0.02253   0.00000   0.04172   0.04133   1.87500
+    A8        1.83367   0.02253   0.00000   0.04172   0.04133   1.87500
+    A9        1.90240  -0.00729   0.00000  -0.01395  -0.01553   1.88687
+   A10        1.90243   0.01674   0.00000   0.02793   0.02765   1.93008
+   A11        1.90245   0.01097   0.00000   0.01820   0.01798   1.92043
+   A12        1.90245   0.01097   0.00000   0.01820   0.01798   1.92043
+   A13        1.91875  -0.01344   0.00000  -0.02227  -0.02254   1.89621
+   A14        1.91875  -0.01344   0.00000  -0.02227  -0.02254   1.89621
+   A15        1.91874  -0.01112   0.00000  -0.01866  -0.01882   1.89992
+   A16        1.90240  -0.02016   0.00000  -0.03353  -0.03353   1.86887
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.03378   0.01043   0.00000   0.02187   0.02175  -1.01203
+    D3        1.03378  -0.01043   0.00000  -0.02187  -0.02175   1.01203
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.10781   0.01043   0.00000   0.02187   0.02175   2.12956
+    D6       -2.10781  -0.01043   0.00000  -0.02187  -0.02175  -2.12956
+    D7        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.09440   0.00021   0.00000   0.00048   0.00051   2.09490
+   D11       -2.09440  -0.00021   0.00000  -0.00048  -0.00051  -2.09490
+   D12       -2.13861   0.00543   0.00000   0.00980   0.01024  -2.12837
+   D13       -0.04422   0.00564   0.00000   0.01028   0.01075  -0.03347
+   D14        2.05018   0.00522   0.00000   0.00933   0.00973   2.05991
+   D15        2.13861  -0.00543   0.00000  -0.00980  -0.01024   2.12837
+   D16       -2.05018  -0.00522   0.00000  -0.00933  -0.00973  -2.05991
+   D17        0.04422  -0.00564   0.00000  -0.01028  -0.01075   0.03347
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.211400     0.000450     NO
+ RMS     Force            0.050674     0.000300     NO
+ Maximum Displacement     0.147458     0.001800     NO
+ RMS     Displacement     0.062467     0.001200     NO
+ Predicted change in Energy=-7.883360D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019006   -0.028068    0.000000
+      2          6           0       -1.474870   -0.037346    0.000000
+      3          6           0       -2.191048    1.241586    0.000000
+      4          8           0        0.695124   -1.139756    0.000000
+      5          8           0        0.721373    1.134949    0.000000
+      6          1           0       -1.779056   -0.562731   -0.837273
+      7          1           0       -1.779056   -0.562731    0.837273
+      8          1           0       -1.523579    2.032365    0.000000
+      9          1           0       -2.788367    1.313112   -0.841173
+     10          1           0       -2.788367    1.313112    0.841173
+     11          1           0        1.671340    0.897209    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.493905   0.000000
+     3  C    2.548796   1.465803   0.000000
+     4  O    1.301148   2.433965   3.741762   0.000000
+     5  O    1.358649   2.489530   2.914373   2.274857   0.000000
+     6  H    2.054243   1.034207   2.031335   2.674986   3.136126
+     7  H    2.054243   1.034207   2.031335   2.674986   3.136126
+     8  H    2.573898   2.070284   1.034817   3.871046   2.417677
+     9  H    3.222992   2.063148   1.034155   4.342677   3.613528
+    10  H    3.222992   2.063148   1.034155   4.342677   3.613528
+    11  H    1.893765   3.282077   3.877711   2.258810   0.979264
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.674545   0.000000
+     8  H    2.738762   2.738762   0.000000
+     9  H    2.130143   2.711950   1.680650   0.000000
+    10  H    2.711950   2.130143   1.680650   1.682345   0.000000
+    11  H    3.838969   3.838969   3.390588   4.557360   4.557360
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.596870    0.000000
+      2          6           0        0.794510    0.668241    0.000000
+      3          6           0        0.084359    1.950529    0.000000
+      4          8           0        0.589065   -1.757038    0.000000
+      5          8           0       -1.358563   -0.581574    0.000000
+      6          1           0        1.401332    0.650191    0.837273
+      7          1           0        1.401332    0.650191   -0.837273
+      8          1           0       -0.939376    1.799486    0.000000
+      9          1           0        0.338078    2.495994    0.841173
+     10          1           0        0.338078    2.495994   -0.841173
+     11          1           0       -1.656671   -1.514360    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.6367987           3.8202227           2.8224854
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       177.7119443869 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.61D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.970348    0.000000    0.000000   -0.241714 Ang= -27.98 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.801443816     A.U. after   13 cycles
+            NFock= 13  Conv=0.19D-08     -V/T= 2.0015
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.117609336   -0.107248552    0.000000000
+      2        6           0.028169159    0.013146114    0.000000000
+      3        6           0.007646192    0.009944316    0.000000000
+      4        8          -0.079456689    0.125576564    0.000000000
+      5        8          -0.010899753   -0.032825221   -0.000000000
+      6        1          -0.002841323   -0.030855515   -0.029490703
+      7        1          -0.002841323   -0.030855515    0.029490703
+      8        1           0.020583163    0.035222138    0.000000000
+      9        1          -0.025139245    0.007728525   -0.031526973
+     10        1          -0.025139245    0.007728525    0.031526973
+     11        1          -0.027690274    0.002438622   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.125576564 RMS     0.042356705
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.148579622 RMS     0.030058631
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2
+ DE= -7.84D-02 DEPred=-7.88D-02 R= 9.95D-01
+ TightC=F SS=  1.41D+00  RLast= 3.04D-01 DXNew= 5.0454D-01 9.1218D-01
+ Trust test= 9.95D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00890   0.01693   0.02089   0.03471   0.06189
+     Eigenvalues ---    0.06783   0.06829   0.10865   0.12730   0.15999
+     Eigenvalues ---    0.16000   0.16000   0.16427   0.22208   0.24384
+     Eigenvalues ---    0.25027   0.32234   0.36505   0.45630   0.46852
+     Eigenvalues ---    0.47677   0.47691   0.47693   0.47695   0.47695
+     Eigenvalues ---    0.587471000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.52220025D-02 EMin= 8.89655867D-03
+ Quartic linear search produced a step of  1.22459.
+ Iteration  1 RMS(Cart)=  0.07119847 RMS(Int)=  0.02723257
+ Iteration  2 RMS(Cart)=  0.02646118 RMS(Int)=  0.00050034
+ Iteration  3 RMS(Cart)=  0.00003286 RMS(Int)=  0.00049974
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049974
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 1.56D-09 for atom     4.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.82307  -0.00051  -0.01411   0.03487   0.02076   2.84383
+    R2        2.45881  -0.14858  -0.22869  -0.14908  -0.37777   2.08104
+    R3        2.56748  -0.04596  -0.09555   0.01366  -0.08190   2.48558
+    R4        2.76997   0.06367   0.15235  -0.06702   0.08533   2.85530
+    R5        1.95437   0.04039   0.07920  -0.00594   0.07326   2.02763
+    R6        1.95437   0.04039   0.07920  -0.00594   0.07326   2.02763
+    R7        1.95552   0.04019   0.08068  -0.01033   0.07034   2.02587
+    R8        1.95427   0.04070   0.07913  -0.00436   0.07477   2.02904
+    R9        1.95427   0.04070   0.07913  -0.00436   0.07477   2.02904
+   R10        1.85054  -0.02745  -0.04798  -0.00990  -0.05787   1.79267
+    A1        2.11101   0.00782   0.02033   0.00435   0.02468   2.13568
+    A2        2.12030  -0.02212  -0.04132  -0.06091  -0.10223   2.01807
+    A3        2.05188   0.01430   0.02099   0.05656   0.07755   2.12943
+    A4        2.07506  -0.00805  -0.02369   0.00470  -0.01847   2.05659
+    A5        1.87263  -0.00561  -0.02901   0.01960  -0.00907   1.86356
+    A6        1.87263  -0.00561  -0.02901   0.01960  -0.00907   1.86356
+    A7        1.87500   0.01214   0.05061  -0.02196   0.02799   1.90300
+    A8        1.87500   0.01214   0.05061  -0.02196   0.02799   1.90300
+    A9        1.88687  -0.00530  -0.01902  -0.00022  -0.02167   1.86520
+   A10        1.93008   0.00741   0.03385  -0.02986   0.00366   1.93374
+   A11        1.92043   0.00477   0.02201  -0.02071   0.00104   1.92147
+   A12        1.92043   0.00477   0.02201  -0.02071   0.00104   1.92147
+   A13        1.89621  -0.00611  -0.02761   0.02709  -0.00085   1.89536
+   A14        1.89621  -0.00611  -0.02761   0.02709  -0.00085   1.89536
+   A15        1.89992  -0.00519  -0.02305   0.01900  -0.00424   1.89568
+   A16        1.86887  -0.00806  -0.04106   0.05027   0.00921   1.87808
+    D1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D2       -1.01203   0.00587   0.02663  -0.00964   0.01683  -0.99520
+    D3        1.01203  -0.00587  -0.02663   0.00964  -0.01683   0.99520
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.12956   0.00587   0.02663  -0.00964   0.01683   2.14639
+    D6       -2.12956  -0.00587  -0.02663   0.00964  -0.01683  -2.14639
+    D7        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000   0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.09490   0.00020   0.00062   0.00130   0.00196   2.09686
+   D11       -2.09490  -0.00020  -0.00062  -0.00130  -0.00196  -2.09686
+   D12       -2.12837   0.00303   0.01254  -0.01118   0.00205  -2.12632
+   D13       -0.03347   0.00323   0.01316  -0.00988   0.00401  -0.02946
+   D14        2.05991   0.00283   0.01192  -0.01249   0.00009   2.06000
+   D15        2.12837  -0.00303  -0.01254   0.01118  -0.00205   2.12632
+   D16       -2.05991  -0.00283  -0.01192   0.01249  -0.00009  -2.06000
+   D17        0.03347  -0.00323  -0.01316   0.00988  -0.00401   0.02946
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.148580     0.000450     NO
+ RMS     Force            0.030414     0.000300     NO
+ Maximum Displacement     0.215350     0.001800     NO
+ RMS     Displacement     0.080466     0.001200     NO
+ Predicted change in Energy=-4.949367D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.052233   -0.091330    0.000000
+      2          6           0       -1.452618   -0.080274    0.000000
+      3          6           0       -2.148267    1.261018    0.000000
+      4          8           0        0.634901   -1.025798    0.000000
+      5          8           0        0.629817    1.090381    0.000000
+      6          1           0       -1.766381   -0.637192   -0.861785
+      7          1           0       -1.766381   -0.637192    0.861785
+      8          1           0       -1.433830    2.060302    0.000000
+      9          1           0       -2.767576    1.355335   -0.872031
+     10          1           0       -2.767576    1.355335    0.872031
+     11          1           0        1.568177    0.951115    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.504892   0.000000
+     3  C    2.582836   1.510957   0.000000
+     4  O    1.101241   2.291670   3.602159   0.000000
+     5  O    1.315311   2.388926   2.783319   2.116185   0.000000
+     6  H    2.085186   1.072976   2.119365   2.580668   3.077165
+     7  H    2.085186   1.072976   2.119365   2.580668   3.077165
+     8  H    2.614938   2.140658   1.072042   3.715327   2.280216
+     9  H    3.287035   2.133196   1.073721   4.243475   3.517515
+    10  H    3.287035   2.133196   1.073721   4.243475   3.517515
+    11  H    1.839776   3.192016   3.729342   2.186136   0.948639
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.723570   0.000000
+     8  H    2.851269   2.851269   0.000000
+     9  H    2.229945   2.824654   1.742496   0.000000
+    10  H    2.824654   2.229945   1.742496   1.744062   0.000000
+    11  H    3.792713   3.792713   3.200366   4.441011   4.441011
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.671917    0.000000
+      2          6           0        0.839360    0.577153    0.000000
+      3          6           0        0.123837    1.907949    0.000000
+      4          8           0        0.443235   -1.680021    0.000000
+      5          8           0       -1.301622   -0.482643    0.000000
+      6          1           0        1.476221    0.522276    0.861785
+      7          1           0        1.476221    0.522276   -0.861785
+      8          1           0       -0.939106    1.768572    0.000000
+      9          1           0        0.395131    2.472608    0.872031
+     10          1           0        0.395131    2.472608   -0.872031
+     11          1           0       -1.715686   -1.336145    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.3451177           4.0795325           3.0321399
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       183.8819318335 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.26D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999721    0.000000    0.000000    0.023620 Ang=   2.71 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A") (A') (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A") (A') (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.818259841     A.U. after   13 cycles
+            NFock= 13  Conv=0.43D-08     -V/T= 1.9990
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.119387735    0.157895784   -0.000000000
+      2        6          -0.005211283    0.006858331    0.000000000
+      3        6          -0.000138759    0.006131613    0.000000000
+      4        8           0.123700820   -0.200915641    0.000000000
+      5        8           0.004716629    0.031962406    0.000000000
+      6        1           0.001811094   -0.009380715   -0.004750941
+      7        1           0.001811094   -0.009380715    0.004750941
+      8        1           0.000654987    0.007699117   -0.000000000
+      9        1          -0.005709268    0.004364099   -0.004590999
+     10        1          -0.005709268    0.004364099    0.004590999
+     11        1           0.003461688    0.000401622   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.200915641 RMS     0.054063413
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.235938974 RMS     0.036821337
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    2    3
+ DE= -1.68D-02 DEPred=-4.95D-02 R= 3.40D-01
+ Trust test= 3.40D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01
+ ITU=  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00896   0.01693   0.02089   0.03515   0.06142
+     Eigenvalues ---    0.06753   0.06822   0.10733   0.12635   0.15972
+     Eigenvalues ---    0.16000   0.16000   0.16515   0.22123   0.23478
+     Eigenvalues ---    0.25030   0.32154   0.45066   0.45946   0.47613
+     Eigenvalues ---    0.47691   0.47692   0.47694   0.47695   0.51762
+     Eigenvalues ---    1.027711000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.50277311D-02 EMin= 8.96017015D-03
+ Quartic linear search produced a step of -0.36310.
+ Iteration  1 RMS(Cart)=  0.06290002 RMS(Int)=  0.00119826
+ Iteration  2 RMS(Cart)=  0.00147315 RMS(Int)=  0.00052334
+ Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00052334
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.15D-10 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84383   0.01257  -0.00754   0.03801   0.03047   2.87431
+    R2        2.08104   0.23594   0.13717   0.05118   0.18835   2.26939
+    R3        2.48558   0.03267   0.02974  -0.01315   0.01658   2.50216
+    R4        2.85530   0.02505  -0.03098   0.09116   0.06018   2.91548
+    R5        2.02763   0.00816  -0.02660   0.05938   0.03278   2.06041
+    R6        2.02763   0.00816  -0.02660   0.05938   0.03278   2.06041
+    R7        2.02587   0.00618  -0.02554   0.05492   0.02938   2.05524
+    R8        2.02904   0.00740  -0.02715   0.05945   0.03230   2.06134
+    R9        2.02904   0.00740  -0.02715   0.05945   0.03230   2.06134
+   R10        1.79267   0.00337   0.02101  -0.03463  -0.01362   1.77905
+    A1        2.13568   0.00437  -0.00896   0.03213   0.02317   2.15886
+    A2        2.01807  -0.01153   0.03712  -0.11495  -0.07783   1.94024
+    A3        2.12943   0.00716  -0.02816   0.08282   0.05466   2.18409
+    A4        2.05659   0.00457   0.00671  -0.00187   0.00501   2.06161
+    A5        1.86356  -0.00540   0.00329  -0.04384  -0.04107   1.82249
+    A6        1.86356  -0.00540   0.00329  -0.04384  -0.04107   1.82249
+    A7        1.90300   0.00368  -0.01016   0.06535   0.05495   1.95795
+    A8        1.90300   0.00368  -0.01016   0.06535   0.05495   1.95795
+    A9        1.86520  -0.00201   0.00787  -0.05096  -0.04576   1.81945
+   A10        1.93374   0.00485  -0.00133   0.02655   0.02496   1.95870
+   A11        1.92147   0.00400  -0.00038   0.01737   0.01682   1.93829
+   A12        1.92147   0.00400  -0.00038   0.01737   0.01682   1.93829
+   A13        1.89536  -0.00442   0.00031  -0.01898  -0.01891   1.87645
+   A14        1.89536  -0.00442   0.00031  -0.01898  -0.01891   1.87645
+   A15        1.89568  -0.00441   0.00154  -0.02530  -0.02384   1.87184
+   A16        1.87808   0.00162  -0.00335   0.00862   0.00528   1.88336
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.99520   0.00365  -0.00611   0.04949   0.04245  -0.95275
+    D3        0.99520  -0.00365   0.00611  -0.04949  -0.04245   0.95275
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.14639   0.00365  -0.00611   0.04949   0.04245   2.18884
+    D6       -2.14639  -0.00365   0.00611  -0.04949  -0.04245  -2.18884
+    D7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.09686   0.00021  -0.00071   0.00471   0.00404   2.10091
+   D11       -2.09686  -0.00021   0.00071  -0.00471  -0.00404  -2.10091
+   D12       -2.12632   0.00085  -0.00075   0.00587   0.00533  -2.12099
+   D13       -0.02946   0.00105  -0.00146   0.01058   0.00937  -0.02008
+   D14        2.06000   0.00064  -0.00003   0.00116   0.00129   2.06129
+   D15        2.12632  -0.00085   0.00075  -0.00587  -0.00533   2.12099
+   D16       -2.06000  -0.00064   0.00003  -0.00116  -0.00129  -2.06129
+   D17        0.02946  -0.00105   0.00146  -0.01058  -0.00937   0.02008
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.235939     0.000450     NO
+ RMS     Force            0.037257     0.000300     NO
+ Maximum Displacement     0.223083     0.001800     NO
+ RMS     Displacement     0.063097     0.001200     NO
+ Predicted change in Energy=-2.835667D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.065401   -0.127206    0.000000
+      2          6           0       -1.455071   -0.086522    0.000000
+      3          6           0       -2.145602    1.293118    0.000000
+      4          8           0        0.704641   -1.143848    0.000000
+      5          8           0        0.576384    1.094310    0.000000
+      6          1           0       -1.742882   -0.690911   -0.860628
+      7          1           0       -1.742882   -0.690911    0.860628
+      8          1           0       -1.429420    2.111611    0.000000
+      9          1           0       -2.781297    1.413198   -0.878265
+     10          1           0       -2.781297    1.413198    0.878265
+     11          1           0        1.514525    1.015663    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.521017   0.000000
+     3  C    2.627900   1.542803   0.000000
+     4  O    1.200912   2.404641   3.750026   0.000000
+     5  O    1.324087   2.349718   2.729237   2.241831   0.000000
+     6  H    2.080465   1.090322   2.199827   2.633668   3.050687
+     7  H    2.080465   1.090322   2.199827   2.633668   3.050687
+     8  H    2.691986   2.198283   1.087587   3.892586   2.249033
+     9  H    3.353787   2.186181   1.090815   4.411531   3.485263
+    10  H    3.353787   2.186181   1.090815   4.411531   3.485263
+    11  H    1.845565   3.167541   3.670629   2.306383   0.941432
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721257   0.000000
+     8  H    2.948401   2.948401   0.000000
+     9  H    2.346464   2.920502   1.756901   0.000000
+    10  H    2.920502   2.346464   1.756901   1.756531   0.000000
+    11  H    3.776742   3.776742   3.141323   4.402667   4.402667
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.687353    0.000000
+      2          6           0        0.837099    0.582591    0.000000
+      3          6           0        0.101238    1.938596    0.000000
+      4          8           0        0.467598   -1.793491    0.000000
+      5          8           0       -1.294068   -0.407007    0.000000
+      6          1           0        1.497414    0.472563    0.860628
+      7          1           0        1.497414    0.472563   -0.860628
+      8          1           0       -0.979860    1.819969    0.000000
+      9          1           0        0.366713    2.528554    0.878265
+     10          1           0        0.366713    2.528554   -0.878265
+     11          1           0       -1.766661   -1.221224    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0733091           3.8824145           2.9003770
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.2437475718 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999993    0.000000    0.000000    0.003764 Ang=   0.43 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.836101098     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0020
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.011686092   -0.013648201    0.000000000
+      2        6           0.001759394   -0.011876027    0.000000000
+      3        6          -0.002341274    0.002684880   -0.000000000
+      4        8          -0.007945928    0.028145434   -0.000000000
+      5        8           0.005930126   -0.006208840   -0.000000000
+      6        1          -0.000893370    0.003771494    0.002216301
+      7        1          -0.000893370    0.003771494   -0.002216301
+      8        1          -0.004231352   -0.004895180   -0.000000000
+      9        1           0.002922977   -0.001284937    0.003807141
+     10        1           0.002922977   -0.001284937   -0.003807141
+     11        1           0.014455912    0.000824820    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.028145434 RMS     0.007281048
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.028056341 RMS     0.007476904
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    2    3    4
+ DE= -1.78D-02 DEPred=-2.84D-02 R= 6.29D-01
+ TightC=F SS=  1.41D+00  RLast= 2.77D-01 DXNew= 8.4853D-01 8.3070D-01
+ Trust test= 6.29D-01 RLast= 2.77D-01 DXMaxT set to 8.31D-01
+ ITU=  1  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00901   0.01693   0.02089   0.03462   0.05880
+     Eigenvalues ---    0.06539   0.06663   0.10841   0.12679   0.15747
+     Eigenvalues ---    0.16000   0.16003   0.16621   0.21917   0.24910
+     Eigenvalues ---    0.27613   0.31091   0.41688   0.46209   0.47565
+     Eigenvalues ---    0.47691   0.47693   0.47695   0.47923   0.50215
+     Eigenvalues ---    1.343181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.25059635D-03 EMin= 9.00785292D-03
+ Quartic linear search produced a step of -0.21058.
+ Iteration  1 RMS(Cart)=  0.05618508 RMS(Int)=  0.00144498
+ Iteration  2 RMS(Cart)=  0.00181489 RMS(Int)=  0.00007827
+ Iteration  3 RMS(Cart)=  0.00000150 RMS(Int)=  0.00007827
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007827
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 4.04D-10 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.87431   0.00051  -0.00642  -0.00149  -0.00791   2.86639
+    R2        2.26939  -0.02806  -0.03966   0.02374  -0.01592   2.25347
+    R3        2.50216   0.00290  -0.00349   0.01169   0.00819   2.51036
+    R4        2.91548  -0.00395  -0.01267  -0.00208  -0.01475   2.90072
+    R5        2.06041  -0.00360  -0.00690  -0.00697  -0.01388   2.04653
+    R6        2.06041  -0.00360  -0.00690  -0.00697  -0.01388   2.04653
+    R7        2.05524  -0.00647  -0.00619  -0.01047  -0.01666   2.03859
+    R8        2.06134  -0.00491  -0.00680  -0.00893  -0.01573   2.04561
+    R9        2.06134  -0.00491  -0.00680  -0.00893  -0.01573   2.04561
+   R10        1.77905   0.01434   0.00287   0.02249   0.02535   1.80440
+    A1        2.15886  -0.00373  -0.00488  -0.01127  -0.01615   2.14270
+    A2        1.94024   0.02619   0.01639   0.07738   0.09377   2.03401
+    A3        2.18409  -0.02246  -0.01151  -0.06610  -0.07761   2.10647
+    A4        2.06161   0.00449  -0.00106   0.01212   0.01117   2.07278
+    A5        1.82249   0.00006   0.00865   0.00831   0.01712   1.83961
+    A6        1.82249   0.00006   0.00865   0.00831   0.01712   1.83961
+    A7        1.95795  -0.00306  -0.01157  -0.02212  -0.03382   1.92413
+    A8        1.95795  -0.00306  -0.01157  -0.02212  -0.03382   1.92413
+    A9        1.81945   0.00160   0.00964   0.02014   0.02956   1.84901
+   A10        1.95870   0.00039  -0.00526   0.00352  -0.00169   1.95701
+   A11        1.93829  -0.00093  -0.00354  -0.00151  -0.00502   1.93327
+   A12        1.93829  -0.00093  -0.00354  -0.00151  -0.00502   1.93327
+   A13        1.87645   0.00044   0.00398  -0.00126   0.00277   1.87921
+   A14        1.87645   0.00044   0.00398  -0.00126   0.00277   1.87921
+   A15        1.87184   0.00069   0.00502   0.00197   0.00700   1.87884
+   A16        1.88336   0.00361  -0.00111   0.00666   0.00555   1.88891
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.95275  -0.00089  -0.00894  -0.01403  -0.02289  -0.97564
+    D3        0.95275   0.00089   0.00894   0.01403   0.02289   0.97564
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.18884  -0.00089  -0.00894  -0.01403  -0.02289   2.16595
+    D6       -2.18884   0.00089   0.00894   0.01403   0.02289  -2.16595
+    D7        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000   0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+   D10        2.10091   0.00018  -0.00085  -0.00025  -0.00111   2.09979
+   D11       -2.10091  -0.00018   0.00085   0.00025   0.00111  -2.09979
+   D12       -2.12099  -0.00102  -0.00112  -0.00193  -0.00293  -2.12392
+   D13       -0.02008  -0.00084  -0.00197  -0.00219  -0.00404  -0.02413
+   D14        2.06129  -0.00120  -0.00027  -0.00168  -0.00182   2.05947
+   D15        2.12099   0.00102   0.00112   0.00193   0.00293   2.12392
+   D16       -2.06129   0.00120   0.00027   0.00168   0.00182  -2.05947
+   D17        0.02008   0.00084   0.00197   0.00219   0.00404   0.02413
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.028056     0.000450     NO
+ RMS     Force            0.007565     0.000300     NO
+ Maximum Displacement     0.182219     0.001800     NO
+ RMS     Displacement     0.056346     0.001200     NO
+ Predicted change in Energy=-2.495151D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059585   -0.092109    0.000000
+      2          6           0       -1.457128   -0.073195    0.000000
+      3          6           0       -2.178880    1.281534    0.000000
+      4          8           0        0.692448   -1.102805    0.000000
+      5          8           0        0.667932    1.088831    0.000000
+      6          1           0       -1.752034   -0.654914   -0.864568
+      7          1           0       -1.752034   -0.654914    0.864568
+      8          1           0       -1.487992    2.110041    0.000000
+      9          1           0       -2.810174    1.380117   -0.873805
+     10          1           0       -2.810174    1.380117    0.873805
+     11          1           0        1.610951    0.938996    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.516831   0.000000
+     3  C    2.626331   1.534997   0.000000
+     4  O    1.192486   2.383437   3.732237   0.000000
+     5  O    1.328423   2.422021   2.853326   2.191774   0.000000
+     6  H    2.084752   1.082980   2.163217   2.631268   3.105538
+     7  H    2.084752   1.082980   2.163217   2.631268   3.105538
+     8  H    2.691553   2.183454   1.078773   3.882872   2.385556
+     9  H    3.341632   2.169421   1.082491   4.381415   3.598001
+    10  H    3.341632   2.169421   1.082491   4.381415   3.598001
+    11  H    1.862771   3.230734   3.805279   2.238884   0.954848
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.729136   0.000000
+     8  H    2.908982   2.908982   0.000000
+     9  H    2.293709   2.878012   1.744847   0.000000
+    10  H    2.878012   2.293709   1.744847   1.747610   0.000000
+    11  H    3.820693   3.820693   3.312823   4.528187   4.528187
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.661623    0.000000
+      2          6           0        0.830744    0.607487    0.000000
+      3          6           0        0.109394    1.962429    0.000000
+      4          8           0        0.485482   -1.750810    0.000000
+      5          8           0       -1.319437   -0.507371    0.000000
+      6          1           0        1.478029    0.527555    0.864568
+      7          1           0        1.478029    0.527555   -0.864568
+      8          1           0       -0.963661    1.851506    0.000000
+      9          1           0        0.379899    2.541289    0.873805
+     10          1           0        0.379899    2.541289   -0.873805
+     11          1           0       -1.721379   -1.373499    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0078395           3.8392960           2.8708156
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.0844286639 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999959   -0.000000   -0.000000   -0.009032 Ang=  -1.03 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838038534     A.U. after   12 cycles
+            NFock= 12  Conv=0.26D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.008304777   -0.006970340   -0.000000000
+      2        6           0.000931271    0.002497141    0.000000000
+      3        6           0.001168186    0.001780847    0.000000000
+      4        8          -0.005488154    0.002150004   -0.000000000
+      5        8          -0.004004540    0.004422892   -0.000000000
+      6        1           0.001399488   -0.002392411    0.000333426
+      7        1           0.001399488   -0.002392411   -0.000333426
+      8        1           0.001141122    0.001460376    0.000000000
+      9        1          -0.000679709    0.000457755   -0.000458212
+     10        1          -0.000679709    0.000457755    0.000458212
+     11        1          -0.003492221   -0.001471608    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008304777 RMS     0.002666745
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008370885 RMS     0.002495471
+ Search for a local minimum.
+ Step number   5 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    2    3    4    5
+ DE= -1.94D-03 DEPred=-2.50D-03 R= 7.76D-01
+ TightC=F SS=  1.41D+00  RLast= 1.54D-01 DXNew= 1.3971D+00 4.6139D-01
+ Trust test= 7.76D-01 RLast= 1.54D-01 DXMaxT set to 8.31D-01
+ ITU=  1  1  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00892   0.01693   0.02089   0.03448   0.05911
+     Eigenvalues ---    0.06571   0.06703   0.10679   0.12741   0.15787
+     Eigenvalues ---    0.16000   0.16011   0.16610   0.21936   0.24840
+     Eigenvalues ---    0.29557   0.38220   0.42224   0.45980   0.47636
+     Eigenvalues ---    0.47691   0.47693   0.47695   0.48437   0.53115
+     Eigenvalues ---    1.356121000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.12079671D-04 EMin= 8.91963585D-03
+ Quartic linear search produced a step of -0.25609.
+ Iteration  1 RMS(Cart)=  0.01811748 RMS(Int)=  0.00010867
+ Iteration  2 RMS(Cart)=  0.00012692 RMS(Int)=  0.00001465
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001465
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 3.88D-10 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86639  -0.00466   0.00203  -0.00851  -0.00648   2.85992
+    R2        2.25347  -0.00473   0.00408  -0.00782  -0.00375   2.24972
+    R3        2.51036  -0.00081  -0.00210   0.00354   0.00144   2.51180
+    R4        2.90072   0.00322   0.00378   0.00178   0.00556   2.90629
+    R5        2.04653   0.00064   0.00355  -0.00168   0.00187   2.04840
+    R6        2.04653   0.00064   0.00355  -0.00168   0.00187   2.04840
+    R7        2.03859   0.00185   0.00427  -0.00157   0.00270   2.04128
+    R8        2.04561   0.00081   0.00403  -0.00217   0.00186   2.04747
+    R9        2.04561   0.00081   0.00403  -0.00217   0.00186   2.04747
+   R10        1.80440  -0.00322  -0.00649   0.00378  -0.00271   1.80169
+    A1        2.14270   0.00023   0.00414  -0.00311   0.00102   2.14373
+    A2        2.03401  -0.00837  -0.02401   0.00245  -0.02156   2.01245
+    A3        2.10647   0.00814   0.01988   0.00066   0.02053   2.12701
+    A4        2.07278  -0.00416  -0.00286  -0.00665  -0.00949   2.06329
+    A5        1.83961  -0.00015  -0.00438  -0.00395  -0.00830   1.83131
+    A6        1.83961  -0.00015  -0.00438  -0.00395  -0.00830   1.83131
+    A7        1.92413   0.00303   0.00866   0.01013   0.01876   1.94289
+    A8        1.92413   0.00303   0.00866   0.01013   0.01876   1.94289
+    A9        1.84901  -0.00168  -0.00757  -0.00707  -0.01467   1.83434
+   A10        1.95701  -0.00013   0.00043   0.00007   0.00050   1.95751
+   A11        1.93327   0.00055   0.00129   0.00087   0.00216   1.93543
+   A12        1.93327   0.00055   0.00129   0.00087   0.00216   1.93543
+   A13        1.87921  -0.00024  -0.00071  -0.00006  -0.00077   1.87844
+   A14        1.87921  -0.00024  -0.00071  -0.00006  -0.00077   1.87844
+   A15        1.87884  -0.00054  -0.00179  -0.00182  -0.00361   1.87523
+   A16        1.88891  -0.00361  -0.00142  -0.00880  -0.01022   1.87869
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.97564   0.00100   0.00586   0.00554   0.01142  -0.96422
+    D3        0.97564  -0.00100  -0.00586  -0.00554  -0.01142   0.96422
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.16595   0.00100   0.00586   0.00554   0.01142   2.17737
+    D6       -2.16595  -0.00100  -0.00586  -0.00554  -0.01142  -2.17737
+    D7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+   D10        2.09979  -0.00002   0.00028   0.00057   0.00086   2.10065
+   D11       -2.09979   0.00002  -0.00028  -0.00057  -0.00086  -2.10065
+   D12       -2.12392   0.00078   0.00075   0.00173   0.00251  -2.12141
+   D13       -0.02413   0.00076   0.00104   0.00231   0.00337  -0.02076
+   D14        2.05947   0.00080   0.00047   0.00116   0.00165   2.06112
+   D15        2.12392  -0.00078  -0.00075  -0.00173  -0.00251   2.12141
+   D16       -2.05947  -0.00080  -0.00047  -0.00116  -0.00165  -2.06112
+   D17        0.02413  -0.00076  -0.00104  -0.00231  -0.00337   0.02076
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.008371     0.000450     NO
+ RMS     Force            0.002525     0.000300     NO
+ Maximum Displacement     0.054611     0.001800     NO
+ RMS     Displacement     0.018133     0.001200     NO
+ Predicted change in Energy=-3.459250D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.055415   -0.098457    0.000000
+      2          6           0       -1.457861   -0.078908    0.000000
+      3          6           0       -2.167470    1.285538    0.000000
+      4          8           0        0.687807   -1.107108    0.000000
+      5          8           0        0.639033    1.095749    0.000000
+      6          1           0       -1.744757   -0.672323   -0.860544
+      7          1           0       -1.744757   -0.672323    0.860544
+      8          1           0       -1.467869    2.108577    0.000000
+      9          1           0       -2.799626    1.392275   -0.873441
+     10          1           0       -2.799626    1.392275    0.873441
+     11          1           0        1.582210    0.956403    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513402   0.000000
+     3  C    2.618523   1.537940   0.000000
+     4  O    1.190503   2.379304   3.725234   0.000000
+     5  O    1.329187   2.403494   2.812913   2.203397   0.000000
+     6  H    2.076169   1.083969   2.180010   2.616667   3.090157
+     7  H    2.076169   1.083969   2.180010   2.616667   3.090157
+     8  H    2.681678   2.187508   1.080201   3.871379   2.337704
+     9  H    3.337131   2.174308   1.083473   4.378585   3.560225
+    10  H    3.337131   2.174308   1.083473   4.378585   3.560225
+    11  H    1.855757   3.211526   3.764097   2.249008   0.953415
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721089   0.000000
+     8  H    2.924143   2.924143   0.000000
+     9  H    2.318509   2.895172   1.746301   0.000000
+    10  H    2.895172   2.318509   1.746301   1.746883   0.000000
+    11  H    3.802893   3.802893   3.260443   4.489251   4.489251
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.665608    0.000000
+      2          6           0        0.836496    0.595605    0.000000
+      3          6           0        0.109079    1.950641    0.000000
+      4          8           0        0.476983   -1.756381    0.000000
+      5          8           0       -1.315435   -0.474898    0.000000
+      6          1           0        1.488399    0.498269    0.860544
+      7          1           0        1.488399    0.498269   -0.860544
+      8          1           0       -0.965064    1.836400    0.000000
+      9          1           0        0.377083    2.533040    0.873441
+     10          1           0        0.377083    2.533040   -0.873441
+     11          1           0       -1.731741   -1.332621    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9961968           3.8788247           2.8913809
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.3816763981 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.78D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999994    0.000000    0.000000    0.003489 Ang=   0.40 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838402068     A.U. after   10 cycles
+            NFock= 10  Conv=0.74D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001253770   -0.002238548    0.000000000
+      2        6           0.000625739    0.000329409    0.000000000
+      3        6          -0.000245635    0.000227055    0.000000000
+      4        8          -0.000983829    0.002648948   -0.000000000
+      5        8           0.000585907   -0.000728416   -0.000000000
+      6        1          -0.000135493   -0.000098156   -0.000222733
+      7        1          -0.000135493   -0.000098156    0.000222733
+      8        1           0.000306759   -0.000036626   -0.000000000
+      9        1          -0.000142715   -0.000009508   -0.000155436
+     10        1          -0.000142715   -0.000009508    0.000155436
+     11        1          -0.000986294    0.000013507   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002648948 RMS     0.000725437
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002766924 RMS     0.000504053
+ Search for a local minimum.
+ Step number   6 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    2    3    4    5    6
+ DE= -3.64D-04 DEPred=-3.46D-04 R= 1.05D+00
+ TightC=F SS=  1.41D+00  RLast= 5.33D-02 DXNew= 1.3971D+00 1.6000D-01
+ Trust test= 1.05D+00 RLast= 5.33D-02 DXMaxT set to 8.31D-01
+ ITU=  1  1  1  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00895   0.01693   0.02089   0.03471   0.05868
+     Eigenvalues ---    0.06558   0.06695   0.10924   0.12686   0.15807
+     Eigenvalues ---    0.15981   0.16000   0.16778   0.21864   0.24809
+     Eigenvalues ---    0.29519   0.40033   0.42156   0.46244   0.47687
+     Eigenvalues ---    0.47691   0.47695   0.47747   0.48732   0.51288
+     Eigenvalues ---    1.269301000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.49960429D-05 EMin= 8.94552708D-03
+ Quartic linear search produced a step of  0.01948.
+ Iteration  1 RMS(Cart)=  0.00198322 RMS(Int)=  0.00000265
+ Iteration  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00000100
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000100
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.64D-11 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85992  -0.00013  -0.00013   0.00007  -0.00006   2.85986
+    R2        2.24972  -0.00277  -0.00007  -0.00210  -0.00217   2.24755
+    R3        2.51180  -0.00082   0.00003  -0.00100  -0.00097   2.51083
+    R4        2.90629   0.00026   0.00011   0.00058   0.00069   2.90698
+    R5        2.04840   0.00027   0.00004   0.00055   0.00059   2.04899
+    R6        2.04840   0.00027   0.00004   0.00055   0.00059   2.04899
+    R7        2.04128   0.00017   0.00005   0.00027   0.00033   2.04161
+    R8        2.04747   0.00021   0.00004   0.00041   0.00044   2.04791
+    R9        2.04747   0.00021   0.00004   0.00041   0.00044   2.04791
+   R10        1.80169  -0.00098  -0.00005  -0.00186  -0.00191   1.79978
+    A1        2.14373   0.00082   0.00002   0.00338   0.00340   2.14712
+    A2        2.01245  -0.00035  -0.00042  -0.00143  -0.00185   2.01060
+    A3        2.12701  -0.00047   0.00040  -0.00194  -0.00154   2.12546
+    A4        2.06329  -0.00014  -0.00018  -0.00025  -0.00044   2.06285
+    A5        1.83131   0.00010  -0.00016   0.00072   0.00056   1.83187
+    A6        1.83131   0.00010  -0.00016   0.00072   0.00056   1.83187
+    A7        1.94289  -0.00002   0.00037  -0.00059  -0.00022   1.94267
+    A8        1.94289  -0.00002   0.00037  -0.00059  -0.00022   1.94267
+    A9        1.83434   0.00001  -0.00029   0.00015  -0.00014   1.83420
+   A10        1.95751  -0.00036   0.00001  -0.00242  -0.00242   1.95510
+   A11        1.93543   0.00004   0.00004   0.00033   0.00037   1.93580
+   A12        1.93543   0.00004   0.00004   0.00033   0.00037   1.93580
+   A13        1.87844   0.00015  -0.00002   0.00089   0.00088   1.87932
+   A14        1.87844   0.00015  -0.00002   0.00089   0.00088   1.87932
+   A15        1.87523  -0.00001  -0.00007   0.00011   0.00004   1.87527
+   A16        1.87869  -0.00024  -0.00020  -0.00093  -0.00113   1.87756
+    D1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D2       -0.96422  -0.00004   0.00022  -0.00036  -0.00014  -0.96436
+    D3        0.96422   0.00004  -0.00022   0.00036   0.00014   0.96436
+    D4        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.17737  -0.00004   0.00022  -0.00036  -0.00014   2.17723
+    D6       -2.17737   0.00004  -0.00022   0.00036   0.00014  -2.17723
+    D7        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+   D10        2.10065  -0.00002   0.00002  -0.00028  -0.00026   2.10039
+   D11       -2.10065   0.00002  -0.00002   0.00028   0.00026  -2.10039
+   D12       -2.12141  -0.00001   0.00005  -0.00028  -0.00023  -2.12164
+   D13       -0.02076  -0.00003   0.00007  -0.00056  -0.00049  -0.02126
+   D14        2.06112   0.00001   0.00003   0.00000   0.00003   2.06116
+   D15        2.12141   0.00001  -0.00005   0.00028   0.00023   2.12164
+   D16       -2.06112  -0.00001  -0.00003  -0.00000  -0.00003  -2.06116
+   D17        0.02076   0.00003  -0.00007   0.00056   0.00049   0.02126
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002767     0.000450     NO
+ RMS     Force            0.000510     0.000300     NO
+ Maximum Displacement     0.006204     0.001800     NO
+ RMS     Displacement     0.001983     0.001200     NO
+ Predicted change in Energy=-7.631043D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.055316   -0.099296    0.000000
+      2          6           0       -1.457926   -0.079523    0.000000
+      3          6           0       -2.166907    1.285661    0.000000
+      4          8           0        0.690368   -1.104917    0.000000
+      5          8           0        0.636673    1.095442    0.000000
+      6          1           0       -1.745571   -0.672854   -0.860746
+      7          1           0       -1.745571   -0.672854    0.860746
+      8          1           0       -1.464728    2.106729    0.000000
+      9          1           0       -2.799040    1.393263   -0.873642
+     10          1           0       -2.799040    1.393263    0.873642
+     11          1           0        1.578927    0.956783    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513371   0.000000
+     3  C    2.618469   1.538305   0.000000
+     4  O    1.189354   2.380461   3.725437   0.000000
+     5  O    1.328674   2.401643   2.810025   2.201014   0.000000
+     6  H    2.076788   1.084280   2.180410   2.619420   3.089149
+     7  H    2.076788   1.084280   2.180410   2.619420   3.089149
+     8  H    2.679008   2.186263   1.080374   3.867701   2.332078
+     9  H    3.337414   2.175072   1.083707   4.379512   3.557538
+    10  H    3.337414   2.175072   1.083707   4.379512   3.557538
+    11  H    1.853831   3.208801   3.760243   2.245026   0.952401
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721491   0.000000
+     8  H    2.923326   2.923326   0.000000
+     9  H    2.319225   2.895986   1.747190   0.000000
+    10  H    2.895986   2.319225   1.747190   1.747284   0.000000
+    11  H    3.801169   3.801169   3.253646   4.485572   4.485572
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.666022    0.000000
+      2          6           0        0.838056    0.594119    0.000000
+      3          6           0        0.111571    1.950069    0.000000
+      4          8           0        0.471455   -1.757944    0.000000
+      5          8           0       -1.314329   -0.471305    0.000000
+      6          1           0        1.490175    0.496538    0.860746
+      7          1           0        1.490175    0.496538   -0.860746
+      8          1           0       -0.962560    1.834090    0.000000
+      9          1           0        0.379662    2.532562    0.873642
+     10          1           0        0.379662    2.532562   -0.873642
+     11          1           0       -1.731880   -1.327295    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0175336           3.8791478           2.8933895
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4474792209 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000949 Ang=   0.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838409653     A.U. after    8 cycles
+            NFock=  8  Conv=0.91D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000175798   -0.000457224    0.000000000
+      2        6           0.000188920   -0.000182999   -0.000000000
+      3        6          -0.000001510    0.000165124   -0.000000000
+      4        8          -0.000335861    0.000383533    0.000000000
+      5        8          -0.000043705    0.000152544    0.000000000
+      6        1          -0.000059467   -0.000014687   -0.000059751
+      7        1          -0.000059467   -0.000014687    0.000059751
+      8        1          -0.000036713    0.000016965   -0.000000000
+      9        1           0.000004863   -0.000030255   -0.000027988
+     10        1           0.000004863   -0.000030255    0.000027988
+     11        1           0.000162280    0.000011941   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000457224 RMS     0.000142243
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000503617 RMS     0.000095950
+ Search for a local minimum.
+ Step number   7 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    2    3    4    5    6
+                                                      7
+ DE= -7.58D-06 DEPred=-7.63D-06 R= 9.94D-01
+ TightC=F SS=  1.41D+00  RLast= 6.25D-03 DXNew= 1.3971D+00 1.8737D-02
+ Trust test= 9.94D-01 RLast= 6.25D-03 DXMaxT set to 8.31D-01
+ ITU=  1  1  1  1  0  1  0
+     Eigenvalues ---    0.00894   0.01693   0.02089   0.03473   0.05876
+     Eigenvalues ---    0.06570   0.06708   0.11032   0.12685   0.15886
+     Eigenvalues ---    0.16000   0.16370   0.16689   0.21828   0.26342
+     Eigenvalues ---    0.29285   0.39405   0.41273   0.46489   0.47650
+     Eigenvalues ---    0.47691   0.47695   0.47922   0.48644   0.55486
+     Eigenvalues ---    1.129831000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     7    6
+ RFO step:  Lambda=-7.13513274D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.95783    0.04217
+ Iteration  1 RMS(Cart)=  0.00029119 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000003
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 6.05D-11 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85986  -0.00004   0.00000  -0.00012  -0.00012   2.85974
+    R2        2.24755  -0.00050   0.00009  -0.00063  -0.00054   2.24701
+    R3        2.51083   0.00020   0.00004   0.00044   0.00048   2.51131
+    R4        2.90698   0.00012  -0.00003   0.00042   0.00039   2.90736
+    R5        2.04899   0.00007  -0.00002   0.00023   0.00021   2.04920
+    R6        2.04899   0.00007  -0.00002   0.00023   0.00021   2.04920
+    R7        2.04161  -0.00001  -0.00001   0.00004   0.00003   2.04164
+    R8        2.04791   0.00002  -0.00002   0.00010   0.00009   2.04800
+    R9        2.04791   0.00002  -0.00002   0.00010   0.00009   2.04800
+   R10        1.79978   0.00016   0.00008   0.00014   0.00022   1.80000
+    A1        2.14712  -0.00013  -0.00014  -0.00018  -0.00033   2.14680
+    A2        2.01060   0.00007   0.00008  -0.00000   0.00007   2.01067
+    A3        2.12546   0.00005   0.00007   0.00019   0.00025   2.12571
+    A4        2.06285  -0.00000   0.00002  -0.00006  -0.00004   2.06281
+    A5        1.83187   0.00003  -0.00002   0.00034   0.00032   1.83219
+    A6        1.83187   0.00003  -0.00002   0.00034   0.00032   1.83219
+    A7        1.94267  -0.00003   0.00001  -0.00031  -0.00030   1.94237
+    A8        1.94267  -0.00003   0.00001  -0.00031  -0.00030   1.94237
+    A9        1.83420   0.00001   0.00001   0.00007   0.00007   1.83427
+   A10        1.95510   0.00008   0.00010   0.00031   0.00042   1.95551
+   A11        1.93580  -0.00006  -0.00002  -0.00031  -0.00033   1.93547
+   A12        1.93580  -0.00006  -0.00002  -0.00031  -0.00033   1.93547
+   A13        1.87932  -0.00000  -0.00004   0.00008   0.00004   1.87937
+   A14        1.87932  -0.00000  -0.00004   0.00008   0.00004   1.87937
+   A15        1.87527   0.00004  -0.00000   0.00016   0.00016   1.87543
+   A16        1.87756   0.00006   0.00005   0.00026   0.00031   1.87786
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.96436  -0.00002   0.00001  -0.00017  -0.00016  -0.96452
+    D3        0.96436   0.00002  -0.00001   0.00017   0.00016   0.96452
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.17723  -0.00002   0.00001  -0.00017  -0.00016   2.17707
+    D6       -2.17723   0.00002  -0.00001   0.00017   0.00016  -2.17707
+    D7        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.10039   0.00001   0.00001   0.00010   0.00011   2.10050
+   D11       -2.10039  -0.00001  -0.00001  -0.00010  -0.00011  -2.10050
+   D12       -2.12164  -0.00001   0.00001  -0.00016  -0.00015  -2.12179
+   D13       -0.02126  -0.00001   0.00002  -0.00006  -0.00004  -0.02129
+   D14        2.06116  -0.00002  -0.00000  -0.00026  -0.00026   2.06090
+   D15        2.12164   0.00001  -0.00001   0.00016   0.00015   2.12179
+   D16       -2.06116   0.00002   0.00000   0.00026   0.00026  -2.06090
+   D17        0.02126   0.00001  -0.00002   0.00006   0.00004   0.02129
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000504     0.000450     NO
+ RMS     Force            0.000097     0.000300     YES
+ Maximum Displacement     0.000776     0.001800     YES
+ RMS     Displacement     0.000291     0.001200     YES
+ Predicted change in Energy=-3.567547D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.055382   -0.099410    0.000000
+      2          6           0       -1.457797   -0.079644    0.000000
+      3          6           0       -2.166823    1.285747    0.000000
+      4          8           0        0.689957   -1.104993    0.000000
+      5          8           0        0.636934    1.095514    0.000000
+      6          1           0       -1.745801   -0.672841   -0.860856
+      7          1           0       -1.745801   -0.672841    0.860856
+      8          1           0       -1.464947    2.107092    0.000000
+      9          1           0       -2.798970    1.393008   -0.873730
+     10          1           0       -2.798970    1.393008    0.873730
+     11          1           0        1.579337    0.957059    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513308   0.000000
+     3  C    2.618560   1.538510   0.000000
+     4  O    1.189068   2.379955   3.725162   0.000000
+     5  O    1.328926   2.401852   2.810203   2.201146   0.000000
+     6  H    2.077055   1.084390   2.180458   2.619303   3.089592
+     7  H    2.077055   1.084390   2.180458   2.619303   3.089592
+     8  H    2.679562   2.186748   1.080387   3.867959   2.332637
+     9  H    3.337371   2.175053   1.083753   4.379045   3.557716
+    10  H    3.337371   2.175053   1.083753   4.379045   3.557716
+    11  H    1.854337   3.209196   3.760552   2.245675   0.952520
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721712   0.000000
+     8  H    2.923692   2.923692   0.000000
+     9  H    2.318849   2.895805   1.747266   0.000000
+    10  H    2.895805   2.318849   1.747266   1.747460   0.000000
+    11  H    3.801867   3.801867   3.254265   4.485870   4.485870
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.666122    0.000000
+      2          6           0        0.838113    0.593904    0.000000
+      3          6           0        0.111575    1.950059    0.000000
+      4          8           0        0.471617   -1.757663    0.000000
+      5          8           0       -1.314579   -0.471371    0.000000
+      6          1           0        1.490317    0.496650    0.860856
+      7          1           0        1.490317    0.496650   -0.860856
+      8          1           0       -0.962620    1.834560    0.000000
+      9          1           0        0.379996    2.532352    0.873730
+     10          1           0        0.379996    2.532352   -0.873730
+     11          1           0       -1.732443   -1.327341    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0140661           3.8796051           2.8933776
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4435567879 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000004 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838410009     A.U. after    8 cycles
+            NFock=  8  Conv=0.61D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000003917    0.000008085   -0.000000000
+      2        6           0.000033357   -0.000043755    0.000000000
+      3        6          -0.000032618    0.000055866    0.000000000
+      4        8           0.000008059   -0.000001577    0.000000000
+      5        8          -0.000020898   -0.000007987    0.000000000
+      6        1           0.000000265    0.000014901    0.000008357
+      7        1           0.000000265    0.000014901   -0.000008357
+      8        1          -0.000015482   -0.000021004   -0.000000000
+      9        1           0.000009310   -0.000004993    0.000013066
+     10        1           0.000009310   -0.000004993   -0.000013066
+     11        1           0.000012349   -0.000009444   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000055866 RMS     0.000017348
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000035663 RMS     0.000010965
+ Search for a local minimum.
+ Step number   8 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    2    3    4    5    6
+                                                      7    8
+ DE= -3.56D-07 DEPred=-3.57D-07 R= 9.99D-01
+ Trust test= 9.99D-01 RLast= 1.49D-03 DXMaxT set to 8.31D-01
+ ITU=  0  1  1  1  1  0  1  0
+     Eigenvalues ---    0.00894   0.01693   0.02089   0.03473   0.05875
+     Eigenvalues ---    0.06569   0.06698   0.10687   0.12685   0.15788
+     Eigenvalues ---    0.16000   0.16537   0.16681   0.21877   0.26133
+     Eigenvalues ---    0.29493   0.40110   0.41175   0.45947   0.47690
+     Eigenvalues ---    0.47691   0.47695   0.47841   0.48997   0.55699
+     Eigenvalues ---    1.121371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     8    7    6
+ RFO step:  Lambda=-1.36678415D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.05178   -0.04528   -0.00650
+ Iteration  1 RMS(Cart)=  0.00010209 RMS(Int)=  0.00000001
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 4.70D-12 for atom    10.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85974  -0.00000  -0.00001  -0.00002  -0.00003   2.85971
+    R2        2.24701   0.00001  -0.00004   0.00004  -0.00000   2.24701
+    R3        2.51131  -0.00002   0.00002  -0.00005  -0.00003   2.51127
+    R4        2.90736   0.00004   0.00002   0.00006   0.00008   2.90745
+    R5        2.04920  -0.00001   0.00001  -0.00004  -0.00003   2.04917
+    R6        2.04920  -0.00001   0.00001  -0.00004  -0.00003   2.04917
+    R7        2.04164  -0.00003   0.00000  -0.00006  -0.00006   2.04158
+    R8        2.04800  -0.00002   0.00001  -0.00004  -0.00004   2.04796
+    R9        2.04800  -0.00002   0.00001  -0.00004  -0.00004   2.04796
+   R10        1.80000   0.00001  -0.00000   0.00003   0.00003   1.80003
+    A1        2.14680   0.00000   0.00001   0.00000   0.00001   2.14681
+    A2        2.01067   0.00000  -0.00001   0.00002   0.00001   2.01068
+    A3        2.12571  -0.00001   0.00000  -0.00002  -0.00002   2.12570
+    A4        2.06281   0.00003  -0.00000   0.00012   0.00011   2.06293
+    A5        1.83219  -0.00001   0.00002  -0.00001   0.00001   1.83220
+    A6        1.83219  -0.00001   0.00002  -0.00001   0.00001   1.83220
+    A7        1.94237  -0.00001  -0.00002  -0.00007  -0.00009   1.94228
+    A8        1.94237  -0.00001  -0.00002  -0.00007  -0.00009   1.94228
+    A9        1.83427   0.00001   0.00000   0.00004   0.00005   1.83431
+   A10        1.95551  -0.00000   0.00001   0.00000   0.00001   1.95552
+   A11        1.93547  -0.00000  -0.00001  -0.00001  -0.00003   1.93544
+   A12        1.93547  -0.00000  -0.00001  -0.00001  -0.00003   1.93544
+   A13        1.87937   0.00000   0.00001   0.00001   0.00002   1.87939
+   A14        1.87937   0.00000   0.00001   0.00001   0.00002   1.87939
+   A15        1.87543   0.00000   0.00001   0.00000   0.00001   1.87544
+   A16        1.87786  -0.00001   0.00001  -0.00010  -0.00010   1.87777
+    D1        3.14159  -0.00000  -0.00000  -0.00000   0.00000   3.14159
+    D2       -0.96452  -0.00000  -0.00001  -0.00002  -0.00003  -0.96455
+    D3        0.96452   0.00000   0.00001   0.00002   0.00003   0.96455
+    D4        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.17707  -0.00000  -0.00001  -0.00002  -0.00003   2.17704
+    D6       -2.17707   0.00000   0.00001   0.00002   0.00003  -2.17704
+    D7        3.14159   0.00000  -0.00000   0.00000   0.00000   3.14159
+    D8        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.10050   0.00000   0.00000   0.00001   0.00001   2.10051
+   D11       -2.10050  -0.00000  -0.00000  -0.00001  -0.00001  -2.10051
+   D12       -2.12179  -0.00000  -0.00001  -0.00002  -0.00003  -2.12182
+   D13       -0.02129  -0.00000  -0.00001  -0.00001  -0.00001  -0.02130
+   D14        2.06090  -0.00000  -0.00001  -0.00002  -0.00004   2.06086
+   D15        2.12179   0.00000   0.00001   0.00002   0.00003   2.12182
+   D16       -2.06090   0.00000   0.00001   0.00002   0.00004  -2.06086
+   D17        0.02129   0.00000   0.00001   0.00001   0.00001   0.02130
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000036     0.000450     YES
+ RMS     Force            0.000011     0.000300     YES
+ Maximum Displacement     0.000319     0.001800     YES
+ RMS     Displacement     0.000102     0.001200     YES
+ Predicted change in Energy=-7.963301D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5133         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1891         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3289         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5385         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0844         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0804         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0838         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0838         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.0024         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              115.2031         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              121.7944         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              118.1905         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              104.9766         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              104.9766         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.2895         -DE/DX =    0.0                 !
+ ! A8    A(3,2,7)              111.2895         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              105.0958         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              112.0425         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.8945         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.8945         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.6798         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.6798         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.4542         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.5936         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            180.0            -DE/DX =    0.0                 !
+ ! D2    D(4,1,2,6)            -55.263          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             55.263          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)              0.0            -DE/DX =    0.0                 !
+ ! D5    D(5,1,2,6)            124.737          -DE/DX =    0.0                 !
+ ! D6    D(5,1,2,7)           -124.737          -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)           180.0            -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0            -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)              0.0            -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            120.3497         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)          -120.3497         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)           -121.5696         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             -1.2199         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           118.0806         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            121.5696         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)           -118.0806         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)             1.2199         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02205871 RMS(Int)=  0.02015299
+ Iteration  2 RMS(Cart)=  0.00052304 RMS(Int)=  0.02014939
+ Iteration  3 RMS(Cart)=  0.00000121 RMS(Int)=  0.02014939
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02014939
+ Iteration  1 RMS(Cart)=  0.01264696 RMS(Int)=  0.01154917
+ Iteration  2 RMS(Cart)=  0.00725647 RMS(Int)=  0.01288348
+ Iteration  3 RMS(Cart)=  0.00416227 RMS(Int)=  0.01463249
+ Iteration  4 RMS(Cart)=  0.00238710 RMS(Int)=  0.01585495
+ Iteration  5 RMS(Cart)=  0.00136892 RMS(Int)=  0.01661116
+ Iteration  6 RMS(Cart)=  0.00078500 RMS(Int)=  0.01706031
+ Iteration  7 RMS(Cart)=  0.00045014 RMS(Int)=  0.01732252
+ Iteration  8 RMS(Cart)=  0.00025812 RMS(Int)=  0.01747434
+ Iteration  9 RMS(Cart)=  0.00014801 RMS(Int)=  0.01756186
+ Iteration 10 RMS(Cart)=  0.00008487 RMS(Int)=  0.01761219
+ Iteration 11 RMS(Cart)=  0.00004867 RMS(Int)=  0.01764110
+ Iteration 12 RMS(Cart)=  0.00002791 RMS(Int)=  0.01765770
+ Iteration 13 RMS(Cart)=  0.00001600 RMS(Int)=  0.01766722
+ Iteration 14 RMS(Cart)=  0.00000918 RMS(Int)=  0.01767268
+ Iteration 15 RMS(Cart)=  0.00000526 RMS(Int)=  0.01767581
+ Iteration 16 RMS(Cart)=  0.00000302 RMS(Int)=  0.01767761
+ Iteration 17 RMS(Cart)=  0.00000173 RMS(Int)=  0.01767864
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01767923
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054741   -0.096645   -0.041418
+      2          6           0       -1.456921   -0.078319    0.029603
+      3          6           0       -2.167947    1.285431   -0.014587
+      4          8           0        0.689393   -1.101292   -0.085660
+      5          8           0        0.638765    1.092110    0.072308
+      6          1           0       -1.787408   -0.649048   -0.831279
+      7          1           0       -1.701241   -0.693472    0.888658
+      8          1           0       -1.467440    2.106729   -0.060638
+      9          1           0       -2.815199    1.355900   -0.881030
+     10          1           0       -2.785124    1.428143    0.864810
+     11          1           0        1.580882    0.952163    0.059234
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513441   0.000000
+     3  C    2.617479   1.538611   0.000000
+     4  O    1.189140   2.380425   3.723692   0.000000
+     5  O    1.329345   2.400756   2.814703   2.199666   0.000000
+     6  H    2.079073   1.084468   2.134012   2.625836   3.120003
+     7  H    2.074782   1.084473   2.224798   2.613569   3.054564
+     8  H    2.678108   2.186936   1.080445   3.865740   2.341628
+     9  H    3.324364   2.175122   1.083801   4.353455   3.592813
+    10  H    3.348293   2.175114   1.083796   4.401556   3.530438
+    11  H    1.854517   3.207962   3.764337   2.243306   0.952544
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722667   0.000000
+     8  H    2.879336   2.965966   0.000000
+     9  H    2.253586   2.927905   1.747353   0.000000
+    10  H    2.861272   2.382566   1.747348   1.747593   0.000000
+    11  H    3.834353   3.764093   3.261848   4.513605   4.465145
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=CS   [SG(C3H2O2),X(H4)]
+ New FWG=C01  [X(C3H6O2)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.657613   -0.096799    0.025864
+      2          6           0        0.709831   -0.739357   -0.062009
+      3          6           0        1.946050    0.171686    0.033319
+      4          8           0       -1.668613   -0.722795    0.033655
+      5          8           0       -0.660798    1.231409   -0.029016
+      6          1           0        0.749462   -1.434753    0.769209
+      7          1           0        0.667320   -1.360586   -0.949899
+      8          1           0        1.675800    1.213903    0.123381
+      9          1           0        2.551282   -0.087005    0.894363
+     10          1           0        2.570896    0.068492   -0.846187
+     11          1           0       -1.569073    1.517857   -0.011017
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0127793           3.8762230           2.8951714
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4371741679 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.82D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.756932   -0.004512   -0.004838    0.653460 Ang= -81.61 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522761.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.837111624     A.U. after   12 cycles
+            NFock= 12  Conv=0.70D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000820693   -0.000837984    0.016345522
+      2        6          -0.000316688   -0.000102929   -0.016861548
+      3        6          -0.000095846    0.000583504    0.007039398
+      4        8          -0.000319114   -0.000069020   -0.006134543
+      5        8          -0.000323941    0.000701156   -0.004713868
+      6        1           0.002248560   -0.004989964    0.001698806
+      7        1          -0.002094817    0.004577417    0.001681316
+      8        1           0.000061676   -0.000003126    0.000430193
+      9        1           0.000289698   -0.000711252    0.000265484
+     10        1          -0.000231721    0.000860499    0.000070675
+     11        1          -0.000038499   -0.000008301    0.000178566
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016861548 RMS     0.004690819
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006364390 RMS     0.002146257
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00912   0.01693   0.02089   0.03463   0.05893
+     Eigenvalues ---    0.06569   0.06698   0.10672   0.12693   0.15788
+     Eigenvalues ---    0.16000   0.16537   0.16681   0.21863   0.26087
+     Eigenvalues ---    0.29480   0.40096   0.41155   0.45946   0.47690
+     Eigenvalues ---    0.47691   0.47695   0.47840   0.48989   0.55699
+     Eigenvalues ---    1.121371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.70707352D-03 EMin= 9.12471539D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04693007 RMS(Int)=  0.01651873
+ Iteration  2 RMS(Cart)=  0.01331657 RMS(Int)=  0.00206586
+ Iteration  3 RMS(Cart)=  0.00032122 RMS(Int)=  0.00204507
+ Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.00204507
+ Iteration  1 RMS(Cart)=  0.00002780 RMS(Int)=  0.00002516
+ Iteration  2 RMS(Cart)=  0.00001594 RMS(Int)=  0.00002807
+ Iteration  3 RMS(Cart)=  0.00000913 RMS(Int)=  0.00003188
+ Iteration  4 RMS(Cart)=  0.00000524 RMS(Int)=  0.00003454
+ Iteration  5 RMS(Cart)=  0.00000300 RMS(Int)=  0.00003619
+ Iteration  6 RMS(Cart)=  0.00000172 RMS(Int)=  0.00003717
+ Iteration  7 RMS(Cart)=  0.00000099 RMS(Int)=  0.00003774
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85999  -0.00012   0.00000   0.00004   0.00004   2.86003
+    R2        2.24715   0.00012   0.00000  -0.00003  -0.00003   2.24712
+    R3        2.51210   0.00007   0.00000   0.00019   0.00019   2.51229
+    R4        2.90755   0.00041   0.00000   0.00080   0.00080   2.90835
+    R5        2.04935   0.00059   0.00000   0.00131   0.00131   2.05065
+    R6        2.04936  -0.00079   0.00000  -0.00157  -0.00157   2.04778
+    R7        2.04175   0.00002   0.00000   0.00001   0.00001   2.04175
+    R8        2.04809  -0.00043   0.00000  -0.00085  -0.00085   2.04724
+    R9        2.04808   0.00030   0.00000   0.00068   0.00068   2.04875
+   R10        1.80005  -0.00004   0.00000  -0.00000  -0.00000   1.80004
+    A1        2.14725  -0.00001   0.00000   0.00653  -0.00116   2.14609
+    A2        2.00862  -0.00010   0.00000   0.00652  -0.00117   2.00745
+    A3        2.12258   0.00061   0.00000   0.00789   0.00014   2.12273
+    A4        2.06118   0.00010   0.00000   0.00041  -0.00000   2.06118
+    A5        1.83461  -0.00258   0.00000  -0.00693  -0.00735   1.82726
+    A6        1.82898   0.00270   0.00000   0.00749   0.00704   1.83603
+    A7        1.87846   0.00603   0.00000   0.04509   0.04532   1.92379
+    A8        2.00580  -0.00587   0.00000  -0.04266  -0.04261   1.96319
+    A9        1.83552  -0.00033   0.00000  -0.00163  -0.00113   1.83439
+   A10        1.95559  -0.00012   0.00000  -0.00095  -0.00096   1.95463
+   A11        1.93539  -0.00108   0.00000  -0.00680  -0.00679   1.92860
+   A12        1.93539   0.00130   0.00000   0.00806   0.00807   1.94346
+   A13        1.87937   0.00058   0.00000   0.00321   0.00321   1.88258
+   A14        1.87937  -0.00061   0.00000  -0.00339  -0.00339   1.87597
+   A15        1.87552  -0.00008   0.00000  -0.00015  -0.00013   1.87539
+   A16        1.87755   0.00001   0.00000   0.00067   0.00067   1.87822
+    D1       -3.07000  -0.00089   0.00000   0.22773   0.22739  -2.84262
+    D2       -0.97584   0.00497   0.00000   0.28089   0.28058  -0.69526
+    D3        0.95428   0.00466   0.00000   0.27933   0.27921   1.23349
+    D4        0.17453  -0.00636   0.00000   0.00000   0.00001   0.17454
+    D5        2.26869  -0.00050   0.00000   0.05316   0.05320   2.32189
+    D6       -2.08437  -0.00081   0.00000   0.05160   0.05183  -2.03254
+    D7        3.09092   0.00252   0.00000   0.10463   0.10455  -3.08772
+    D8        0.05067  -0.00283   0.00000  -0.11948  -0.11940  -0.06873
+    D9       -0.03424   0.00105   0.00000   0.01925   0.01928  -0.01496
+   D10        2.06626   0.00096   0.00000   0.01799   0.01803   2.08429
+   D11       -2.13473   0.00101   0.00000   0.01864   0.01866  -2.11607
+   D12       -2.10547  -0.00036   0.00000  -0.00722  -0.00751  -2.11298
+   D13       -0.00497  -0.00045   0.00000  -0.00848  -0.00876  -0.01373
+   D14        2.07722  -0.00040   0.00000  -0.00783  -0.00813   2.06909
+   D15        2.13972  -0.00058   0.00000  -0.01069  -0.01043   2.12929
+   D16       -2.04297  -0.00067   0.00000  -0.01195  -0.01168  -2.05464
+   D17        0.03923  -0.00062   0.00000  -0.01130  -0.01105   0.02818
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004548     0.000450     NO
+ RMS     Force            0.001567     0.000300     NO
+ Maximum Displacement     0.287465     0.001800     NO
+ RMS     Displacement     0.059065     0.001200     NO
+ Predicted change in Energy=-2.321347D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054789   -0.103081    0.012434
+      2          6           0       -1.458210   -0.081204    0.042835
+      3          6           0       -2.164822    1.284467   -0.022463
+      4          8           0        0.682793   -1.081356   -0.237780
+      5          8           0        0.636951    1.085282    0.140151
+      6          1           0       -1.759366   -0.699914   -0.796257
+      7          1           0       -1.732833   -0.648124    0.924571
+      8          1           0       -1.460623    2.102512   -0.070174
+      9          1           0       -2.800190    1.341425   -0.898083
+     10          1           0       -2.793125    1.445757    0.846218
+     11          1           0        1.577135    0.955936    0.058549
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513462   0.000000
+     3  C    2.617858   1.539032   0.000000
+     4  O    1.189124   2.379693   3.708421   0.000000
+     5  O    1.329448   2.399970   2.813548   2.199830   0.000000
+     6  H    2.073969   1.085160   2.168160   2.534074   3.131472
+     7  H    2.079582   1.083640   2.195084   2.715511   3.039060
+     8  H    2.677301   2.186639   1.080449   3.841788   2.340686
+     9  H    3.326642   2.170279   1.083350   4.293837   3.599650
+    10  H    3.347344   2.181521   1.084153   4.432083   3.520497
+    11  H    1.855043   3.207682   3.757225   2.244598   0.952542
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721812   0.000000
+     8  H    2.910332   2.937620   0.000000
+     9  H    2.293632   2.901659   1.749036   0.000000
+    10  H    2.893145   2.348339   1.745470   1.747433   0.000000
+    11  H    3.821619   3.778743   3.249489   4.497191   4.467608
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.660309   -0.099119   -0.055327
+      2          6           0        0.712123   -0.734689   -0.110559
+      3          6           0        1.939603    0.172916    0.084806
+      4          8           0       -1.658024   -0.726621    0.102228
+      5          8           0       -0.664349    1.230298   -0.047220
+      6          1           0        0.689707   -1.504970    0.653466
+      7          1           0        0.739043   -1.271187   -1.051687
+      8          1           0        1.659652    1.206215    0.230722
+      9          1           0        2.510510   -0.142064    0.949965
+     10          1           0        2.600889    0.132652   -0.773370
+     11          1           0       -1.569319    1.515285    0.037321
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9380783           3.8869982           2.9092942
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4796049341 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.83D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999964   -0.008070    0.002297   -0.001293 Ang=  -0.97 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522805.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.837124360     A.U. after   13 cycles
+            NFock= 13  Conv=0.34D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001056146    0.004427660   -0.024028680
+      2        6          -0.000090279   -0.002201400    0.000849398
+      3        6           0.000345037    0.000336437    0.003246169
+      4        8           0.000965229   -0.002123655    0.009219355
+      5        8           0.000488206   -0.000781132    0.007457481
+      6        1           0.001982732   -0.000530473    0.001783170
+      7        1          -0.002678918    0.001156610    0.001871682
+      8        1          -0.000063020   -0.000010985   -0.000203091
+      9        1          -0.000008899    0.000042248   -0.000109286
+     10        1           0.000171824   -0.000306235   -0.000083402
+     11        1          -0.000055764   -0.000009076   -0.000002796
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.024028680 RMS     0.004864671
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006071777 RMS     0.002137147
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.27D-05 DEPred=-2.32D-03 R= 5.49D-03
+ Trust test= 5.49D-03 RLast= 4.95D-01 DXMaxT set to 4.15D-01
+ ITU= -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01691   0.02088   0.02131   0.04422   0.05876
+     Eigenvalues ---    0.06565   0.06699   0.10656   0.11235   0.15789
+     Eigenvalues ---    0.15997   0.16538   0.16681   0.21897   0.26077
+     Eigenvalues ---    0.29475   0.40096   0.41151   0.45945   0.47689
+     Eigenvalues ---    0.47691   0.47810   0.47845   0.48986   0.55699
+     Eigenvalues ---    1.121351000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.28561201D-03 EMin= 1.69106222D-02
+ Quartic linear search produced a step of -0.49858.
+ Iteration  1 RMS(Cart)=  0.03566017 RMS(Int)=  0.00194750
+ Iteration  2 RMS(Cart)=  0.00258394 RMS(Int)=  0.00016478
+ Iteration  3 RMS(Cart)=  0.00000202 RMS(Int)=  0.00016477
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016477
+ Iteration  1 RMS(Cart)=  0.00000107 RMS(Int)=  0.00000097
+ Iteration  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000108
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86003   0.00047  -0.00002   0.00059   0.00057   2.86060
+    R2        2.24712   0.00032   0.00001   0.00014   0.00016   2.24728
+    R3        2.51229   0.00020  -0.00010   0.00034   0.00024   2.51253
+    R4        2.90835  -0.00027  -0.00040   0.00062   0.00022   2.90857
+    R5        2.05065  -0.00163  -0.00065  -0.00046  -0.00112   2.04954
+    R6        2.04778   0.00160   0.00078   0.00022   0.00100   2.04879
+    R7        2.04175  -0.00004  -0.00000  -0.00001  -0.00002   2.04174
+    R8        2.04724   0.00010   0.00042  -0.00068  -0.00025   2.04698
+    R9        2.04875  -0.00021  -0.00034   0.00042   0.00008   2.04883
+   R10        1.80004  -0.00005   0.00000  -0.00003  -0.00003   1.80002
+    A1        2.14609   0.00092   0.00058   0.00197   0.00297   2.14906
+    A2        2.00745   0.00017   0.00058   0.00076   0.00177   2.00922
+    A3        2.12273  -0.00011  -0.00007   0.00150   0.00186   2.12458
+    A4        2.06118  -0.00082   0.00000  -0.00192  -0.00225   2.05892
+    A5        1.82726  -0.00141   0.00366  -0.00372  -0.00033   1.82693
+    A6        1.83603   0.00263  -0.00351   0.00719   0.00330   1.83932
+    A7        1.92379   0.00287  -0.02260   0.06724   0.04468   1.96846
+    A8        1.96319  -0.00312   0.02124  -0.06633  -0.04509   1.91810
+    A9        1.83439  -0.00000   0.00056  -0.00048   0.00038   1.83477
+   A10        1.95463   0.00014   0.00048  -0.00029   0.00019   1.95482
+   A11        1.92860   0.00005   0.00339  -0.00621  -0.00282   1.92578
+   A12        1.94346  -0.00041  -0.00402   0.00631   0.00228   1.94574
+   A13        1.88258  -0.00011  -0.00160   0.00249   0.00090   1.88347
+   A14        1.87597   0.00019   0.00169  -0.00246  -0.00077   1.87521
+   A15        1.87539   0.00015   0.00007   0.00019   0.00025   1.87564
+   A16        1.87822  -0.00003  -0.00033   0.00030  -0.00003   1.87819
+    D1       -2.84262  -0.00607  -0.11337  -0.03792  -0.15130  -2.99392
+    D2       -0.69526  -0.00399  -0.13989   0.04601  -0.09392  -0.78918
+    D3        1.23349  -0.00354  -0.13921   0.04679  -0.09237   1.14112
+    D4        0.17454   0.00273  -0.00000   0.00000  -0.00001   0.17453
+    D5        2.32189   0.00481  -0.02653   0.08393   0.05737   2.37927
+    D6       -2.03254   0.00527  -0.02584   0.08470   0.05892  -1.97362
+    D7       -3.08772  -0.00437  -0.05212  -0.02570  -0.07783   3.11764
+    D8       -0.06873   0.00438   0.05953   0.01169   0.07122   0.00249
+    D9       -0.01496  -0.00006  -0.00961   0.03471   0.02506   0.01010
+   D10        2.08429  -0.00008  -0.00899   0.03342   0.02440   2.10869
+   D11       -2.11607  -0.00012  -0.00930   0.03366   0.02432  -2.09175
+   D12       -2.11298   0.00006   0.00374  -0.01481  -0.01123  -2.12421
+   D13       -0.01373   0.00004   0.00437  -0.01610  -0.01189  -0.02562
+   D14        2.06909   0.00000   0.00405  -0.01586  -0.01197   2.05713
+   D15        2.12929   0.00014   0.00520  -0.01666  -0.01126   2.11803
+   D16       -2.05464   0.00012   0.00582  -0.01794  -0.01193  -2.06657
+   D17        0.02818   0.00008   0.00551  -0.01771  -0.01201   0.01618
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.007192     0.000450     NO
+ RMS     Force            0.002064     0.000300     NO
+ Maximum Displacement     0.123181     0.001800     NO
+ RMS     Displacement     0.035558     0.001200     NO
+ Predicted change in Energy=-1.577589D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054434   -0.097000   -0.038985
+      2          6           0       -1.458612   -0.080884    0.004816
+      3          6           0       -2.166880    1.285433   -0.017895
+      4          8           0        0.690252   -1.093040   -0.172596
+      5          8           0        0.636226    1.088504    0.115505
+      6          1           0       -1.764021   -0.725927   -0.811844
+      7          1           0       -1.726033   -0.620214    0.906501
+      8          1           0       -1.464596    2.104536   -0.074644
+      9          1           0       -2.827394    1.352933   -0.873769
+     10          1           0       -2.769546    1.435075    0.870856
+     11          1           0        1.578672    0.952285    0.092055
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513766   0.000000
+     3  C    2.616448   1.539149   0.000000
+     4  O    1.189207   2.381923   3.720789   0.000000
+     5  O    1.329575   2.401680   2.813180   2.201149   0.000000
+     6  H    2.073557   1.084569   2.199595   2.562591   3.148543
+     7  H    2.082729   1.084171   2.163410   2.688206   3.020870
+     8  H    2.674973   2.186872   1.080441   3.857131   2.341353
+     9  H    3.332282   2.168250   1.083216   4.341459   3.611821
+    10  H    3.339151   2.183278   1.084195   4.410257   3.505703
+    11  H    1.855120   3.209384   3.761946   2.245592   0.952528
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722013   0.000000
+     8  H    2.940177   2.907792   0.000000
+     9  H    2.335863   2.876746   1.749493   0.000000
+    10  H    2.917617   2.305299   1.745005   1.747516   0.000000
+    11  H    3.847990   3.749286   3.258367   4.528438   4.443717
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.657984   -0.097416    0.000165
+      2          6           0        0.710543   -0.740163   -0.073971
+      3          6           0        1.944032    0.171057    0.057036
+      4          8           0       -1.667731   -0.723058    0.056706
+      5          8           0       -0.659935    1.231710   -0.034326
+      6          1           0        0.686533   -1.524727    0.674476
+      7          1           0        0.733858   -1.258138   -1.026118
+      8          1           0        1.669282    1.205828    0.202339
+      9          1           0        2.549909   -0.134543    0.901358
+     10          1           0        2.569615    0.122005   -0.827112
+     11          1           0       -1.567423    1.519489   -0.003358
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9866738           3.8787233           2.8975410
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4144539395 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.78D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.000242   -0.000807    0.001254 Ang=  -0.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522747.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838390653     A.U. after   12 cycles
+            NFock= 12  Conv=0.67D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000345284   -0.000340839    0.002353201
+      2        6           0.000670987    0.000206889    0.001554271
+      3        6          -0.000135775   -0.000251238   -0.002878366
+      4        8          -0.000408248    0.000308873   -0.000870052
+      5        8          -0.000462048   -0.000141395   -0.000119515
+      6        1          -0.001569076    0.002127805    0.000220399
+      7        1           0.001636218   -0.001766910    0.000584922
+      8        1          -0.000031957   -0.000019383   -0.000427239
+      9        1          -0.000501433    0.001013835   -0.000226965
+     10        1           0.000513518   -0.001088327   -0.000151606
+     11        1          -0.000057470   -0.000049310   -0.000039051
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002878366 RMS     0.001022292
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002889284 RMS     0.000966392
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.27D-03 DEPred=-1.58D-03 R= 8.03D-01
+ TightC=F SS=  1.41D+00  RLast= 2.55D-01 DXNew= 6.9853D-01 7.6399D-01
+ Trust test= 8.03D-01 RLast= 2.55D-01 DXMaxT set to 6.99D-01
+ ITU=  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01692   0.02085   0.02244   0.04567   0.05879
+     Eigenvalues ---    0.06568   0.06707   0.10682   0.14198   0.15789
+     Eigenvalues ---    0.16537   0.16681   0.17257   0.21943   0.26136
+     Eigenvalues ---    0.29498   0.40117   0.41216   0.45945   0.47689
+     Eigenvalues ---    0.47703   0.47839   0.47859   0.48993   0.55708
+     Eigenvalues ---    1.121551000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.29769694D-04 EMin= 1.69235520D-02
+ Quartic linear search produced a step of -0.15962.
+ Iteration  1 RMS(Cart)=  0.00705596 RMS(Int)=  0.00014877
+ Iteration  2 RMS(Cart)=  0.00005523 RMS(Int)=  0.00014020
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014020
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000021
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86060  -0.00062  -0.00009  -0.00104  -0.00113   2.85947
+    R2        2.24728  -0.00038  -0.00003  -0.00026  -0.00029   2.24699
+    R3        2.51253  -0.00042  -0.00004  -0.00051  -0.00055   2.51198
+    R4        2.90857  -0.00018  -0.00004  -0.00028  -0.00031   2.90826
+    R5        2.04954  -0.00099   0.00018  -0.00179  -0.00161   2.04793
+    R6        2.04879   0.00096  -0.00016   0.00182   0.00166   2.05044
+    R7        2.04174  -0.00001   0.00000  -0.00006  -0.00005   2.04168
+    R8        2.04698   0.00055   0.00004   0.00085   0.00089   2.04787
+    R9        2.04883  -0.00056  -0.00001  -0.00087  -0.00088   2.04795
+   R10        1.80002  -0.00005   0.00000   0.00002   0.00002   1.80004
+    A1        2.14906  -0.00005  -0.00047  -0.00001   0.00004   2.14910
+    A2        2.00922  -0.00038  -0.00028  -0.00090  -0.00065   2.00857
+    A3        2.12458   0.00044  -0.00030   0.00058   0.00082   2.12540
+    A4        2.05892   0.00029   0.00036   0.00082   0.00123   2.06015
+    A5        1.82693   0.00194   0.00005   0.00883   0.00893   1.83585
+    A6        1.83932  -0.00207  -0.00053  -0.00839  -0.00886   1.83046
+    A7        1.96846  -0.00289  -0.00713  -0.01272  -0.01982   1.94864
+    A8        1.91810   0.00257   0.00720   0.01043   0.01765   1.93575
+    A9        1.83477   0.00013  -0.00006   0.00109   0.00104   1.83581
+   A10        1.95482   0.00004  -0.00003   0.00045   0.00041   1.95523
+   A11        1.92578   0.00168   0.00045   0.00788   0.00834   1.93412
+   A12        1.94574  -0.00176  -0.00036  -0.00863  -0.00899   1.93675
+   A13        1.88347  -0.00074  -0.00014  -0.00250  -0.00266   1.88082
+   A14        1.87521   0.00076   0.00012   0.00264   0.00275   1.87796
+   A15        1.87564   0.00003  -0.00004   0.00017   0.00015   1.87579
+   A16        1.87819  -0.00011   0.00001  -0.00030  -0.00029   1.87790
+    D1       -2.99392   0.00180   0.02415  -0.01361   0.01054  -2.98338
+    D2       -0.78918  -0.00021   0.01499  -0.02254  -0.00754  -0.79672
+    D3        1.14112  -0.00010   0.01475  -0.02108  -0.00634   1.13478
+    D4        0.17453   0.00127   0.00000   0.00000   0.00000   0.17453
+    D5        2.37927  -0.00074  -0.00916  -0.00893  -0.01808   2.36119
+    D6       -1.97362  -0.00062  -0.00940  -0.00747  -0.01688  -1.99050
+    D7        3.11764   0.00028   0.01242  -0.00548   0.00694   3.12458
+    D8        0.00249  -0.00023  -0.01137   0.00793  -0.00343  -0.00094
+    D9        0.01010   0.00016  -0.00400   0.00094  -0.00306   0.00704
+   D10        2.10869   0.00039  -0.00389   0.00346  -0.00043   2.10826
+   D11       -2.09175   0.00039  -0.00388   0.00329  -0.00060  -2.09235
+   D12       -2.12421  -0.00023   0.00179  -0.00078   0.00102  -2.12318
+   D13       -0.02562   0.00001   0.00190   0.00174   0.00365  -0.02197
+   D14        2.05713   0.00000   0.00191   0.00157   0.00348   2.06061
+   D15        2.11803  -0.00029   0.00180  -0.00110   0.00069   2.11872
+   D16       -2.06657  -0.00005   0.00190   0.00142   0.00332  -2.06325
+   D17        0.01618  -0.00005   0.00192   0.00125   0.00315   0.01933
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002422     0.000450     NO
+ RMS     Force            0.000930     0.000300     NO
+ Maximum Displacement     0.024800     0.001800     NO
+ RMS     Displacement     0.007057     0.001200     NO
+ Predicted change in Energy=-1.121812D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054663   -0.097685   -0.032138
+      2          6           0       -1.457822   -0.080399    0.009837
+      3          6           0       -2.166816    1.285189   -0.021353
+      4          8           0        0.689697   -1.093496   -0.169773
+      5          8           0        0.636109    1.088434    0.116319
+      6          1           0       -1.771890   -0.712803   -0.812275
+      7          1           0       -1.717923   -0.631370    0.907671
+      8          1           0       -1.465210    2.104779   -0.078899
+      9          1           0       -2.828776    1.356000   -0.876438
+     10          1           0       -2.768043    1.430406    0.868536
+     11          1           0        1.578511    0.952645    0.088514
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513166   0.000000
+     3  C    2.616758   1.538985   0.000000
+     4  O    1.189055   2.381274   3.720192   0.000000
+     5  O    1.329285   2.400428   2.813192   2.201259   0.000000
+     6  H    2.079249   1.083717   2.184833   2.572381   3.147253
+     7  H    2.076083   1.085047   2.176646   2.677887   3.020832
+     8  H    2.676387   2.186991   1.080412   3.857570   2.342351
+     9  H    3.337703   2.174452   1.083687   4.345004   3.614220
+    10  H    3.333758   2.176367   1.083727   4.405012   3.503002
+    11  H    1.854688   3.208223   3.761666   2.245751   0.952541
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722718   0.000000
+     8  H    2.927570   2.919537   0.000000
+     9  H    2.324021   2.892521   1.748157   0.000000
+    10  H    2.900137   2.314131   1.746364   1.747616   0.000000
+    11  H    3.848419   3.747880   3.258785   4.529681   4.441759
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658304   -0.097390   -0.003554
+      2          6           0        0.710099   -0.739117   -0.076560
+      3          6           0        1.943942    0.170806    0.058142
+      4          8           0       -1.667175   -0.723432    0.060503
+      5          8           0       -0.659938    1.231509   -0.035504
+      6          1           0        0.700718   -1.514647    0.680346
+      7          1           0        0.719963   -1.267170   -1.024395
+      8          1           0        1.670198    1.206012    0.202030
+      9          1           0        2.554145   -0.130121    0.901630
+     10          1           0        2.564702    0.116220   -0.828504
+     11          1           0       -1.567241    1.519298    0.000738
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9882600           3.8791997           2.8986585
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4376415701 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000790   -0.000423   -0.000049 Ang=   0.10 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522747.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838504701     A.U. after   11 cycles
+            NFock= 11  Conv=0.46D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000058231    0.000025638   -0.000670709
+      2        6           0.000118405    0.000030995    0.000039052
+      3        6           0.000019681   -0.000099784   -0.000111765
+      4        8          -0.000092934    0.000030617   -0.000002714
+      5        8          -0.000150143   -0.000121259    0.000405090
+      6        1           0.000039286    0.000269343    0.000227412
+      7        1           0.000024015   -0.000159598    0.000259654
+      8        1           0.000009128    0.000017019   -0.000061363
+      9        1          -0.000035295   -0.000087884   -0.000045053
+     10        1           0.000045359    0.000087314   -0.000078982
+     11        1          -0.000035732    0.000007599    0.000039377
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000670709 RMS     0.000170328
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000456174 RMS     0.000150950
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -1.14D-04 DEPred=-1.12D-04 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 4.45D-02 DXNew= 1.1748D+00 1.3343D-01
+ Trust test= 1.02D+00 RLast= 4.45D-02 DXMaxT set to 6.99D-01
+ ITU=  1  1 -1  0
+     Eigenvalues ---    0.01694   0.02078   0.02249   0.04572   0.05880
+     Eigenvalues ---    0.06609   0.06698   0.10681   0.13517   0.15788
+     Eigenvalues ---    0.16526   0.16677   0.18036   0.21886   0.26144
+     Eigenvalues ---    0.29490   0.40111   0.40953   0.45945   0.47108
+     Eigenvalues ---    0.47690   0.47731   0.47842   0.48992   0.55664
+     Eigenvalues ---    1.121271000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
+ RFO step:  Lambda=-2.35174313D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99602    0.00398
+ Iteration  1 RMS(Cart)=  0.00140924 RMS(Int)=  0.00000132
+ Iteration  2 RMS(Cart)=  0.00000134 RMS(Int)=  0.00000019
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000019
+ Iteration  1 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000009
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85947  -0.00021   0.00000  -0.00055  -0.00055   2.85892
+    R2        2.24699  -0.00007   0.00000  -0.00009  -0.00009   2.24690
+    R3        2.51198  -0.00013   0.00000  -0.00028  -0.00028   2.51171
+    R4        2.90826  -0.00009   0.00000  -0.00020  -0.00020   2.90806
+    R5        2.04793  -0.00034   0.00001  -0.00074  -0.00074   2.04719
+    R6        2.05044   0.00029  -0.00001   0.00066   0.00066   2.05110
+    R7        2.04168   0.00002   0.00000   0.00003   0.00003   2.04171
+    R8        2.04787   0.00005  -0.00000   0.00013   0.00013   2.04800
+    R9        2.04795  -0.00008   0.00000  -0.00018  -0.00017   2.04777
+   R10        1.80004  -0.00004  -0.00000  -0.00002  -0.00002   1.80003
+    A1        2.14910   0.00004  -0.00000   0.00017   0.00017   2.14927
+    A2        2.00857  -0.00022   0.00000  -0.00067  -0.00067   2.00790
+    A3        2.12540   0.00018  -0.00000   0.00049   0.00049   2.12589
+    A4        2.06015  -0.00001  -0.00000   0.00011   0.00010   2.06025
+    A5        1.83585   0.00012  -0.00004   0.00121   0.00118   1.83703
+    A6        1.83046  -0.00012   0.00004  -0.00134  -0.00130   1.82916
+    A7        1.94864  -0.00025   0.00008  -0.00062  -0.00054   1.94810
+    A8        1.93575   0.00024  -0.00007   0.00032   0.00025   1.93600
+    A9        1.83581   0.00002  -0.00000   0.00035   0.00034   1.83616
+   A10        1.95523   0.00000  -0.00000   0.00010   0.00010   1.95533
+   A11        1.93412  -0.00015  -0.00003  -0.00102  -0.00105   1.93306
+   A12        1.93675   0.00016   0.00004   0.00102   0.00106   1.93781
+   A13        1.88082   0.00004   0.00001  -0.00007  -0.00006   1.88076
+   A14        1.87796  -0.00005  -0.00001   0.00000  -0.00001   1.87794
+   A15        1.87579  -0.00000  -0.00000  -0.00004  -0.00004   1.87575
+   A16        1.87790   0.00001   0.00000   0.00030   0.00030   1.87820
+    D1       -2.98338   0.00019  -0.00004  -0.00035  -0.00039  -2.98377
+    D2       -0.79672  -0.00005   0.00003  -0.00008  -0.00004  -0.79677
+    D3        1.13478  -0.00002   0.00003   0.00026   0.00028   1.13506
+    D4        0.17453   0.00046  -0.00000   0.00000   0.00000   0.17453
+    D5        2.36119   0.00022   0.00007   0.00028   0.00035   2.36154
+    D6       -1.99050   0.00024   0.00007   0.00061   0.00068  -1.98983
+    D7        3.12458  -0.00017  -0.00003  -0.00212  -0.00215   3.12243
+    D8       -0.00094   0.00010   0.00001  -0.00177  -0.00175  -0.00270
+    D9        0.00704   0.00003   0.00001   0.00278   0.00279   0.00983
+   D10        2.10826  -0.00002   0.00000   0.00205   0.00205   2.11031
+   D11       -2.09235  -0.00002   0.00000   0.00200   0.00200  -2.09035
+   D12       -2.12318   0.00009  -0.00000   0.00155   0.00154  -2.12164
+   D13       -0.02197   0.00004  -0.00001   0.00082   0.00081  -0.02116
+   D14        2.06061   0.00004  -0.00001   0.00077   0.00076   2.06137
+   D15        2.11872   0.00006  -0.00000   0.00130   0.00129   2.12001
+   D16       -2.06325   0.00001  -0.00001   0.00057   0.00056  -2.06270
+   D17        0.01933   0.00001  -0.00001   0.00052   0.00051   0.01983
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000341     0.000450     YES
+ RMS     Force            0.000108     0.000300     YES
+ Maximum Displacement     0.004547     0.001800     NO
+ RMS     Displacement     0.001409     0.001200     NO
+ Predicted change in Energy=-1.176264D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054554   -0.097912   -0.032650
+      2          6           0       -1.457642   -0.080419    0.009169
+      3          6           0       -2.166511    1.285130   -0.021245
+      4          8           0        0.689604   -1.093635   -0.170429
+      5          8           0        0.635308    1.088276    0.116658
+      6          1           0       -1.772825   -0.712113   -0.812549
+      7          1           0       -1.716615   -0.631686    0.907567
+      8          1           0       -1.465026    2.104685   -0.081001
+      9          1           0       -2.829677    1.354673   -0.875584
+     10          1           0       -2.766506    1.431692    0.869144
+     11          1           0        1.577836    0.953009    0.090920
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512875   0.000000
+     3  C    2.616498   1.538878   0.000000
+     4  O    1.189007   2.381077   3.719970   0.000000
+     5  O    1.329139   2.399551   2.812110   2.201387   0.000000
+     6  H    2.079614   1.083327   2.184063   2.573215   3.147051
+     7  H    2.075081   1.085395   2.176989   2.676819   3.019164
+     8  H    2.676358   2.186976   1.080427   3.857419   2.341700
+     9  H    3.337563   2.173650   1.083753   4.344743   3.614088
+    10  H    3.333362   2.176962   1.083636   4.404848   3.500930
+    11  H    1.854749   3.207614   3.760721   2.246333   0.952533
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722912   0.000000
+     8  H    2.926475   2.920324   0.000000
+     9  H    2.322179   2.892085   1.748186   0.000000
+    10  H    2.900240   2.315443   1.746295   1.747569   0.000000
+    11  H    3.849132   3.745875   3.258055   4.530081   4.439379
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658404   -0.097310   -0.003309
+      2          6           0        0.709604   -0.739168   -0.076534
+      3          6           0        1.943648    0.170330    0.057974
+      4          8           0       -1.667472   -0.722969    0.060499
+      5          8           0       -0.658909    1.231444   -0.035278
+      6          1           0        0.701271   -1.514989    0.679529
+      7          1           0        0.718156   -1.266349   -1.025264
+      8          1           0        1.670315    1.205260    0.204708
+      9          1           0        2.554285   -0.132936    0.900394
+     10          1           0        2.563883    0.117873   -0.829057
+     11          1           0       -1.565957    1.520230   -0.000869
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9909601           3.8802516           2.8994696
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4560170976 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000164   -0.000036    0.000171 Ang=  -0.03 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522747.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838506178     A.U. after    9 cycles
+            NFock=  9  Conv=0.59D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000020926    0.000065651   -0.000787353
+      2        6           0.000011844    0.000003866    0.000598483
+      3        6          -0.000005346   -0.000037375   -0.000336506
+      4        8           0.000004648   -0.000006912    0.000005774
+      5        8           0.000035526   -0.000050092    0.000478689
+      6        1           0.000052291    0.000061608    0.000048082
+      7        1          -0.000052825   -0.000052233    0.000048030
+      8        1          -0.000001968    0.000004510   -0.000060918
+      9        1          -0.000045862   -0.000015084    0.000012182
+     10        1           0.000046894    0.000022627    0.000001380
+     11        1          -0.000024277    0.000003434   -0.000007844
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000787353 RMS     0.000202780
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000446865 RMS     0.000107238
+ Search for a local minimum.
+ Step number   5 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+ DE= -1.48D-06 DEPred=-1.18D-06 R= 1.26D+00
+ TightC=F SS=  1.41D+00  RLast= 6.20D-03 DXNew= 1.1748D+00 1.8587D-02
+ Trust test= 1.26D+00 RLast= 6.20D-03 DXMaxT set to 6.99D-01
+ ITU=  1  1  1 -1  0
+     Eigenvalues ---    0.01342   0.01808   0.02241   0.04541   0.05901
+     Eigenvalues ---    0.06631   0.06699   0.10682   0.14523   0.15781
+     Eigenvalues ---    0.16542   0.16746   0.18292   0.21986   0.26138
+     Eigenvalues ---    0.29538   0.40128   0.42588   0.44735   0.45948
+     Eigenvalues ---    0.47691   0.47730   0.47911   0.48960   0.55922
+     Eigenvalues ---    1.123361000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4    3
+ RFO step:  Lambda=-8.89906146D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.96979   -0.94499   -0.02480
+ Iteration  1 RMS(Cart)=  0.00134387 RMS(Int)=  0.00000153
+ Iteration  2 RMS(Cart)=  0.00000147 RMS(Int)=  0.00000068
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000068
+ Iteration  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000003
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85892   0.00000  -0.00056   0.00041  -0.00016   2.85876
+    R2        2.24690   0.00001  -0.00010   0.00007  -0.00003   2.24687
+    R3        2.51171   0.00002  -0.00028   0.00023  -0.00005   2.51166
+    R4        2.90806  -0.00001  -0.00020   0.00011  -0.00010   2.90796
+    R5        2.04719  -0.00009  -0.00075   0.00029  -0.00047   2.04672
+    R6        2.05110   0.00008   0.00068  -0.00026   0.00042   2.05152
+    R7        2.04171   0.00001   0.00003  -0.00000   0.00002   2.04173
+    R8        2.04800   0.00002   0.00014  -0.00005   0.00009   2.04809
+    R9        2.04777  -0.00002  -0.00019   0.00007  -0.00012   2.04766
+   R10        1.80003  -0.00002  -0.00001  -0.00005  -0.00007   1.79996
+    A1        2.14927   0.00001   0.00017  -0.00008   0.00009   2.14936
+    A2        2.00790  -0.00002  -0.00066   0.00040  -0.00026   2.00764
+    A3        2.12589   0.00000   0.00049  -0.00032   0.00017   2.12606
+    A4        2.06025   0.00000   0.00013  -0.00008   0.00005   2.06030
+    A5        1.83703   0.00002   0.00136  -0.00070   0.00066   1.83769
+    A6        1.82916  -0.00001  -0.00148   0.00083  -0.00066   1.82850
+    A7        1.94810  -0.00016  -0.00101   0.00099  -0.00002   1.94809
+    A8        1.93600   0.00016   0.00068  -0.00080  -0.00012   1.93588
+    A9        1.83616  -0.00000   0.00036  -0.00028   0.00009   1.83624
+   A10        1.95533   0.00000   0.00010  -0.00003   0.00007   1.95540
+   A11        1.93306  -0.00000  -0.00082   0.00054  -0.00028   1.93279
+   A12        1.93781   0.00001   0.00081  -0.00047   0.00033   1.93814
+   A13        1.88076  -0.00001  -0.00012  -0.00002  -0.00014   1.88062
+   A14        1.87794  -0.00000   0.00006  -0.00001   0.00005   1.87799
+   A15        1.87575  -0.00000  -0.00004  -0.00001  -0.00004   1.87570
+   A16        1.87820  -0.00000   0.00028  -0.00020   0.00008   1.87828
+    D1       -2.98377   0.00018  -0.00012  -0.00008  -0.00020  -2.98397
+    D2       -0.79677  -0.00002  -0.00023   0.00060   0.00037  -0.79640
+    D3        1.13506  -0.00002   0.00011   0.00034   0.00046   1.13552
+    D4        0.17453   0.00045   0.00000   0.00000   0.00000   0.17453
+    D5        2.36154   0.00025  -0.00011   0.00068   0.00057   2.36211
+    D6       -1.98983   0.00025   0.00024   0.00043   0.00066  -1.98916
+    D7        3.12243  -0.00013  -0.00191   0.00177  -0.00014   3.12230
+    D8       -0.00270   0.00014  -0.00179   0.00185   0.00007  -0.00263
+    D9        0.00983  -0.00004   0.00263   0.00063   0.00325   0.01309
+   D10        2.11031  -0.00005   0.00198   0.00095   0.00293   2.11324
+   D11       -2.09035  -0.00005   0.00193   0.00099   0.00291  -2.08743
+   D12       -2.12164   0.00008   0.00152   0.00079   0.00231  -2.11933
+   D13       -0.02116   0.00007   0.00087   0.00112   0.00199  -0.01917
+   D14        2.06137   0.00007   0.00082   0.00116   0.00197   2.06334
+   D15        2.12001   0.00008   0.00127   0.00102   0.00229   2.12230
+   D16       -2.06270   0.00007   0.00062   0.00135   0.00197  -2.06072
+   D17        0.01983   0.00007   0.00057   0.00138   0.00195   0.02179
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000088     0.000450     YES
+ RMS     Force            0.000025     0.000300     YES
+ Maximum Displacement     0.004725     0.001800     NO
+ RMS     Displacement     0.001344     0.001200     NO
+ Predicted change in Energy=-4.444939D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054549   -0.098010   -0.032707
+      2          6           0       -1.457581   -0.080441    0.008471
+      3          6           0       -2.166388    1.285096   -0.021337
+      4          8           0        0.689675   -1.093642   -0.170666
+      5          8           0        0.634996    1.088167    0.117666
+      6          1           0       -1.773059   -0.711774   -0.813083
+      7          1           0       -1.716323   -0.631915    0.907079
+      8          1           0       -1.465036    2.104602   -0.083501
+      9          1           0       -2.831356    1.353831   -0.874402
+     10          1           0       -2.764517    1.432622    0.870071
+     11          1           0        1.577539    0.953164    0.092410
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512793   0.000000
+     3  C    2.616424   1.538826   0.000000
+     4  O    1.188992   2.381045   3.719918   0.000000
+     5  O    1.329115   2.399259   2.811735   2.201458   0.000000
+     6  H    2.079867   1.083078   2.183818   2.573632   3.147191
+     7  H    2.074667   1.085619   2.177027   2.676482   3.018370
+     8  H    2.676419   2.186990   1.080439   3.857349   2.341738
+     9  H    3.338374   2.173443   1.083802   4.345460   3.615296
+    10  H    3.332413   2.177107   1.083573   4.404155   3.498778
+    11  H    1.854756   3.207388   3.760333   2.246537   0.952498
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722949   0.000000
+     8  H    2.925601   2.921116   0.000000
+     9  H    2.321740   2.891394   1.748145   0.000000
+    10  H    2.900764   2.315683   1.746284   1.747530   0.000000
+    11  H    3.849473   3.745089   3.257916   4.531403   4.437126
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658456   -0.097295   -0.003200
+      2          6           0        0.709440   -0.739198   -0.076445
+      3          6           0        1.943545    0.170150    0.057928
+      4          8           0       -1.667607   -0.722800    0.060500
+      5          8           0       -0.658539    1.231433   -0.035280
+      6          1           0        0.701569   -1.515353    0.678923
+      7          1           0        0.717502   -1.265762   -1.025778
+      8          1           0        1.670391    1.204685    0.207840
+      9          1           0        2.555570   -0.135181    0.898658
+     10          1           0        2.562404    0.120039   -0.830122
+     11          1           0       -1.565443    1.520570   -0.000983
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9918147           3.8805584           2.8997104
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4613613734 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000155   -0.000041    0.000059 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522775.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838506926     A.U. after    8 cycles
+            NFock=  8  Conv=0.56D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000052519    0.000093028   -0.000838558
+      2        6          -0.000009174   -0.000003639    0.000958458
+      3        6          -0.000017148    0.000000761   -0.000457778
+      4        8           0.000032190   -0.000009237    0.000001277
+      5        8           0.000054691   -0.000042184    0.000480108
+      6        1           0.000054493   -0.000042816   -0.000086309
+      7        1          -0.000075590    0.000006910   -0.000087930
+      8        1          -0.000003466   -0.000004874   -0.000057822
+      9        1          -0.000044172   -0.000011606    0.000045955
+     10        1           0.000044785    0.000016537    0.000048593
+     11        1           0.000015911   -0.000002880   -0.000005995
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000958458 RMS     0.000253332
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000454498 RMS     0.000110772
+ Search for a local minimum.
+ Step number   6 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6
+ DE= -7.48D-07 DEPred=-4.44D-07 R= 1.68D+00
+ Trust test= 1.68D+00 RLast= 7.53D-03 DXMaxT set to 6.99D-01
+ ITU=  0  1  1  1 -1  0
+     Eigenvalues ---    0.00187   0.01776   0.02341   0.04917   0.05904
+     Eigenvalues ---    0.06699   0.06901   0.10702   0.15603   0.16127
+     Eigenvalues ---    0.16675   0.17086   0.18759   0.22491   0.26279
+     Eigenvalues ---    0.29538   0.40131   0.43243   0.45945   0.47690
+     Eigenvalues ---    0.47728   0.47893   0.48932   0.54975   0.84314
+     Eigenvalues ---    1.131321000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5    4    3
+ RFO step:  Lambda=-4.85895088D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    3.00000   -1.54686   -0.43942   -0.01372
+ Iteration  1 RMS(Cart)=  0.00664242 RMS(Int)=  0.00003397
+ Iteration  2 RMS(Cart)=  0.00003606 RMS(Int)=  0.00000105
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000105
+ Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85876   0.00006  -0.00058  -0.00008  -0.00066   2.85810
+    R2        2.24687   0.00002  -0.00010  -0.00001  -0.00011   2.24676
+    R3        2.51166   0.00004  -0.00022   0.00002  -0.00020   2.51146
+    R4        2.90796   0.00002  -0.00029  -0.00010  -0.00039   2.90757
+    R5        2.04672   0.00007  -0.00130  -0.00049  -0.00178   2.04494
+    R6        2.05152  -0.00006   0.00117   0.00046   0.00163   2.05315
+    R7        2.04173  -0.00000   0.00006   0.00003   0.00009   2.04182
+    R8        2.04809  -0.00001   0.00025   0.00010   0.00036   2.04844
+    R9        2.04766   0.00002  -0.00033  -0.00012  -0.00045   2.04721
+   R10        1.79996   0.00002  -0.00014  -0.00004  -0.00018   1.79978
+    A1        2.14936  -0.00000   0.00025   0.00013   0.00038   2.14974
+    A2        2.00764   0.00006  -0.00084  -0.00022  -0.00106   2.00658
+    A3        2.12606  -0.00006   0.00058   0.00008   0.00066   2.12672
+    A4        2.06030  -0.00000   0.00016  -0.00002   0.00014   2.06045
+    A5        1.83769  -0.00003   0.00197   0.00053   0.00250   1.84019
+    A6        1.82850   0.00003  -0.00203  -0.00047  -0.00250   1.82601
+    A7        1.94809  -0.00013  -0.00055   0.00050  -0.00005   1.94804
+    A8        1.93588   0.00014   0.00012  -0.00056  -0.00044   1.93544
+    A9        1.83624  -0.00001   0.00034   0.00001   0.00036   1.83660
+   A10        1.95540  -0.00000   0.00019   0.00006   0.00025   1.95565
+   A11        1.93279   0.00002  -0.00091  -0.00034  -0.00126   1.93153
+   A12        1.93814  -0.00002   0.00102   0.00043   0.00145   1.93959
+   A13        1.88062  -0.00001  -0.00034  -0.00015  -0.00049   1.88012
+   A14        1.87799   0.00001   0.00013   0.00003   0.00015   1.87814
+   A15        1.87570   0.00000  -0.00010  -0.00003  -0.00014   1.87557
+   A16        1.87828  -0.00000   0.00030   0.00005   0.00035   1.87863
+    D1       -2.98397   0.00018  -0.00044  -0.00032  -0.00076  -2.98473
+    D2       -0.79640  -0.00002   0.00061   0.00078   0.00140  -0.79500
+    D3        1.13552  -0.00003   0.00096   0.00082   0.00178   1.13729
+    D4        0.17453   0.00045   0.00000   0.00000   0.00000   0.17453
+    D5        2.36211   0.00025   0.00105   0.00110   0.00216   2.36426
+    D6       -1.98916   0.00024   0.00140   0.00114   0.00253  -1.98663
+    D7        3.12230  -0.00013  -0.00115  -0.00043  -0.00157   3.12072
+    D8       -0.00263   0.00014  -0.00071  -0.00011  -0.00082  -0.00346
+    D9        0.01309  -0.00007   0.00773   0.00794   0.01567   0.02875
+   D10        2.11324  -0.00006   0.00679   0.00755   0.01434   2.12759
+   D11       -2.08743  -0.00006   0.00673   0.00757   0.01429  -2.07314
+   D12       -2.11933   0.00008   0.00534   0.00678   0.01212  -2.10720
+   D13       -0.01917   0.00009   0.00440   0.00640   0.01080  -0.00837
+   D14        2.06334   0.00009   0.00434   0.00641   0.01075   2.07409
+   D15        2.12230   0.00009   0.00518   0.00681   0.01199   2.13429
+   D16       -2.06072   0.00010   0.00424   0.00642   0.01067  -2.05006
+   D17        0.02179   0.00010   0.00418   0.00644   0.01061   0.03240
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000075     0.000450     YES
+ RMS     Force            0.000032     0.000300     YES
+ Maximum Displacement     0.023346     0.001800     NO
+ RMS     Displacement     0.006642     0.001200     NO
+ Predicted change in Energy=-2.137764D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054503   -0.098361   -0.032930
+      2          6           0       -1.457351   -0.080543    0.005378
+      3          6           0       -2.165866    1.284969   -0.021782
+      4          8           0        0.690021   -1.093544   -0.171805
+      5          8           0        0.633634    1.087735    0.122139
+      6          1           0       -1.773697   -0.710166   -0.815910
+      7          1           0       -1.715468   -0.633160    0.904504
+      8          1           0       -1.465182    2.104119   -0.095855
+      9          1           0       -2.839757    1.349583   -0.868381
+     10          1           0       -2.754633    1.437354    0.874740
+     11          1           0        1.576295    0.953713    0.099902
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512444   0.000000
+     3  C    2.616059   1.538621   0.000000
+     4  O    1.188932   2.380918   3.719667   0.000000
+     5  O    1.329008   2.398066   2.810127   2.201717   0.000000
+     6  H    2.080788   1.082135   2.182889   2.575220   3.147638
+     7  H    2.073063   1.086479   2.177173   2.675215   3.015270
+     8  H    2.676625   2.187021   1.080487   3.856905   2.342133
+     9  H    3.342344   2.172501   1.083990   4.348956   3.621345
+    10  H    3.327691   2.177784   1.083336   4.400721   3.488408
+    11  H    1.854820   3.206498   3.758765   2.247347   0.952401
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.723121   0.000000
+     8  H    2.921278   2.925074   0.000000
+     9  H    2.319871   2.887631   1.748022   0.000000
+    10  H    2.903855   2.316846   1.746229   1.747403   0.000000
+    11  H    3.850929   3.741825   3.257659   4.538260   4.426197
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658636   -0.097242   -0.002760
+      2          6           0        0.708772   -0.739343   -0.076158
+      3          6           0        1.943092    0.169437    0.057748
+      4          8           0       -1.668157   -0.722080    0.060522
+      5          8           0       -0.657001    1.231369   -0.035176
+      6          1           0        0.702647   -1.516806    0.676523
+      7          1           0        0.714941   -1.263479   -1.027830
+      8          1           0        1.670665    1.201866    0.223060
+      9          1           0        2.561897   -0.145890    0.890024
+     10          1           0        2.555138    0.130933   -0.835300
+     11          1           0       -1.563393    1.521946   -0.002227
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9954069           3.8819079           2.9007597
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4838765939 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000731   -0.000191    0.000240 Ang=  -0.09 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522817.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838509670     A.U. after    9 cycles
+            NFock=  9  Conv=0.71D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000156424    0.000197363   -0.001033397
+      2        6          -0.000097173   -0.000037828    0.002328103
+      3        6          -0.000069237    0.000140882   -0.000937359
+      4        8           0.000137812   -0.000029452   -0.000004101
+      5        8           0.000175574   -0.000003145    0.000527162
+      6        1           0.000061950   -0.000436216   -0.000602117
+      7        1          -0.000170868    0.000227850   -0.000613081
+      8        1          -0.000012590   -0.000039771   -0.000060873
+      9        1          -0.000047685    0.000010899    0.000186634
+     10        1           0.000051327   -0.000009850    0.000235866
+     11        1           0.000127313   -0.000020731   -0.000026837
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002328103 RMS     0.000520087
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000692673 RMS     0.000219145
+ Search for a local minimum.
+ Step number   7 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6    7
+ DE= -2.74D-06 DEPred=-2.14D-06 R= 1.28D+00
+ TightC=F SS=  1.41D+00  RLast= 3.81D-02 DXNew= 1.1748D+00 1.1424D-01
+ Trust test= 1.28D+00 RLast= 3.81D-02 DXMaxT set to 6.99D-01
+ ITU=  1  0  1  1  1 -1  0
+     Eigenvalues ---    0.00056   0.01785   0.02417   0.05019   0.05902
+     Eigenvalues ---    0.06699   0.07054   0.10701   0.15519   0.16098
+     Eigenvalues ---    0.16686   0.16900   0.19365   0.22592   0.26357
+     Eigenvalues ---    0.29545   0.40132   0.43159   0.45946   0.47690
+     Eigenvalues ---    0.47734   0.47896   0.48967   0.55312   1.11205
+     Eigenvalues ---    1.549991000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     7    6    5    4    3
+ RFO step:  Lambda=-1.12453027D-05.
+ DIIS inversion failure, remove point   5.
+ DIIS inversion failure, remove point   4.
+ DIIS inversion failure, remove point   3.
+ RFO-DIIS uses    2 points instead of    5
+ DidBck=F Rises=F RFO-DIIS coefs:    3.00000   -2.00000    0.00000    0.00000    0.00000
+ Iteration  1 RMS(Cart)=  0.02291603 RMS(Int)=  0.00040884
+ Iteration  2 RMS(Cart)=  0.00043289 RMS(Int)=  0.00000749
+ Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000749
+ Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85810   0.00030  -0.00132  -0.00054  -0.00186   2.85625
+    R2        2.24676   0.00010  -0.00023  -0.00008  -0.00031   2.24645
+    R3        2.51146   0.00017  -0.00041  -0.00013  -0.00054   2.51093
+    R4        2.90757   0.00014  -0.00077  -0.00035  -0.00113   2.90645
+    R5        2.04494   0.00069  -0.00357  -0.00148  -0.00505   2.03989
+    R6        2.05315  -0.00058   0.00325   0.00138   0.00463   2.05778
+    R7        2.04182  -0.00003   0.00018   0.00010   0.00028   2.04211
+    R8        2.04844  -0.00012   0.00071   0.00028   0.00099   2.04943
+    R9        2.04721   0.00017  -0.00090  -0.00035  -0.00125   2.04596
+   R10        1.79978   0.00013  -0.00037  -0.00015  -0.00052   1.79926
+    A1        2.14974  -0.00005   0.00076   0.00040   0.00116   2.15090
+    A2        2.00658   0.00033  -0.00211  -0.00095  -0.00306   2.00352
+    A3        2.12672  -0.00028   0.00133   0.00054   0.00187   2.12860
+    A4        2.06045  -0.00002   0.00028  -0.00001   0.00025   2.06069
+    A5        1.84019  -0.00019   0.00500   0.00180   0.00680   1.84698
+    A6        1.82601   0.00020  -0.00499  -0.00175  -0.00675   1.81926
+    A7        1.94804  -0.00003  -0.00010   0.00072   0.00061   1.94865
+    A8        1.93544   0.00007  -0.00089  -0.00101  -0.00191   1.93353
+    A9        1.83660  -0.00004   0.00072   0.00024   0.00098   1.83758
+   A10        1.95565  -0.00002   0.00050   0.00019   0.00068   1.95633
+   A11        1.93153   0.00015  -0.00251  -0.00177  -0.00428   1.92725
+   A12        1.93959  -0.00018   0.00290   0.00198   0.00488   1.94447
+   A13        1.88012  -0.00002  -0.00098  -0.00028  -0.00127   1.87886
+   A14        1.87814   0.00005   0.00030  -0.00005   0.00024   1.87839
+   A15        1.87557   0.00002  -0.00027  -0.00010  -0.00037   1.87520
+   A16        1.87863  -0.00001   0.00070   0.00033   0.00103   1.87966
+    D1       -2.98473   0.00020  -0.00152  -0.00041  -0.00193  -2.98666
+    D2       -0.79500  -0.00001   0.00280   0.00208   0.00489  -0.79011
+    D3        1.13729  -0.00005   0.00355   0.00235   0.00589   1.14318
+    D4        0.17453   0.00049   0.00000   0.00000   0.00000   0.17453
+    D5        2.36426   0.00028   0.00431   0.00249   0.00682   2.37109
+    D6       -1.98663   0.00024   0.00507   0.00276   0.00782  -1.97881
+    D7        3.12072  -0.00012  -0.00315  -0.00128  -0.00442   3.11630
+    D8       -0.00346   0.00016  -0.00165  -0.00087  -0.00251  -0.00597
+    D9        0.02875  -0.00019   0.03133   0.02250   0.05383   0.08258
+   D10        2.12759  -0.00011   0.02868   0.02105   0.04974   2.17732
+   D11       -2.07314  -0.00011   0.02858   0.02105   0.04963  -2.02351
+   D12       -2.10720   0.00012   0.02425   0.01936   0.04361  -2.06359
+   D13       -0.00837   0.00019   0.02160   0.01792   0.03952   0.03115
+   D14        2.07409   0.00019   0.02150   0.01792   0.03941   2.11350
+   D15        2.13429   0.00014   0.02398   0.01925   0.04323   2.17752
+   D16       -2.05006   0.00021   0.02133   0.01780   0.03914  -2.01092
+   D17        0.03240   0.00021   0.02123   0.01781   0.03903   0.07143
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000693     0.000450     NO
+ RMS     Force            0.000190     0.000300     YES
+ Maximum Displacement     0.080302     0.001800     NO
+ RMS     Displacement     0.022914     0.001200     NO
+ Predicted change in Energy=-5.725739D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054391   -0.099322   -0.033204
+      2          6           0       -1.456689   -0.080837   -0.004744
+      3          6           0       -2.164211    1.284665   -0.023221
+      4          8           0        0.691292   -1.092927   -0.175596
+      5          8           0        0.629443    1.086283    0.137571
+      6          1           0       -1.774228   -0.705037   -0.826197
+      7          1           0       -1.714402   -0.637394    0.895032
+      8          1           0       -1.466889    2.102138   -0.138349
+      9          1           0       -2.868537    1.334847   -0.846370
+     10          1           0       -2.720076    1.454164    0.890273
+     11          1           0        1.572406    0.955121    0.124804
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511461   0.000000
+     3  C    2.614902   1.538026   0.000000
+     4  O    1.188768   2.380618   3.718879   0.000000
+     5  O    1.328724   2.394655   2.805301   2.202466   0.000000
+     6  H    2.083164   1.079463   2.180773   2.579250   3.148859
+     7  H    2.068761   1.088930   2.177114   2.672288   3.006397
+     8  H    2.678016   2.187083   1.080636   3.855849   2.345784
+     9  H    3.355829   2.169288   1.084512   4.360781   3.642223
+    10  H    3.311162   2.180236   1.082676   4.388756   3.452705
+    11  H    1.855043   3.203967   3.754040   2.249689   0.952126
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.723596   0.000000
+     8  H    2.906513   2.938396   0.000000
+     9  H    2.314962   2.873020   1.747754   0.000000
+    10  H    2.915998   2.320779   1.745970   1.747056   0.000000
+    11  H    3.854929   3.732621   3.259173   4.561725   4.388665
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.659140   -0.097109   -0.001600
+      2          6           0        0.706862   -0.739845   -0.075397
+      3          6           0        1.941681    0.167421    0.057324
+      4          8           0       -1.669783   -0.719923    0.060629
+      5          8           0       -0.652471    1.231182   -0.034893
+      6          1           0        0.705046   -1.521405    0.669184
+      7          1           0        0.708261   -1.256536   -1.033936
+      8          1           0        1.672354    1.190986    0.275390
+      9          1           0        2.583388   -0.181670    0.858893
+     10          1           0        2.529911    0.169775   -0.851613
+     11          1           0       -1.557343    1.525974   -0.005765
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0055681           3.8859485           2.9038612
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.5477205276 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999996   -0.002493   -0.000619    0.000695 Ang=  -0.30 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522803.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838522848     A.U. after   10 cycles
+            NFock= 10  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000424540    0.000503690   -0.001549946
+      2        6          -0.000299349   -0.000117581    0.006340656
+      3        6          -0.000271889    0.000481715   -0.002425833
+      4        8           0.000425639   -0.000081619   -0.000010913
+      5        8           0.000480930    0.000104930    0.000679474
+      6        1           0.000024455   -0.001477938   -0.002120056
+      7        1          -0.000419427    0.000800829   -0.002103478
+      8        1          -0.000027723   -0.000138467   -0.000118949
+      9        1          -0.000079398    0.000121466    0.000600536
+     10        1           0.000148773   -0.000125628    0.000793636
+     11        1           0.000442530   -0.000071396   -0.000085126
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006340656 RMS     0.001386508
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002460750 RMS     0.000652525
+ Search for a local minimum.
+ Step number   8 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6    7    8
+ DE= -1.32D-05 DEPred=-5.73D-06 R= 2.30D+00
+ TightC=F SS=  1.41D+00  RLast= 1.35D-01 DXNew= 1.1748D+00 4.0453D-01
+ Trust test= 2.30D+00 RLast= 1.35D-01 DXMaxT set to 6.99D-01
+ ITU=  1  1  0  1  1  1 -1  0
+     Eigenvalues ---   -1.27411   0.00014   0.01791   0.02453   0.05120
+     Eigenvalues ---    0.05902   0.06700   0.07242   0.10693   0.15660
+     Eigenvalues ---    0.16332   0.16675   0.17449   0.19766   0.23226
+     Eigenvalues ---    0.26468   0.29575   0.40133   0.43078   0.45944
+     Eigenvalues ---    0.47687   0.47740   0.47898   0.49003   0.55469
+     Eigenvalues ---    1.120051000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ Use linear search instead of GDIIS.
+ RFO step:  Lambda=-1.27412197D+00 EMin=-1.27410844D+00
+ I=     1 Eig=   -1.27D+00 Dot1=  2.49D-03
+ I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
+ Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.49D-03.
+ RFO eigenvector is Hessian eigenvector with negative curvature.
+ Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -4.65D-04.
+ Skip linear search -- no minimum in search direction.
+ Iteration  1 RMS(Cart)=  0.12002089 RMS(Int)=  0.02510861
+ Iteration  2 RMS(Cart)=  0.02287516 RMS(Int)=  0.00132219
+ Iteration  3 RMS(Cart)=  0.00028061 RMS(Int)=  0.00130102
+ Iteration  4 RMS(Cart)=  0.00000063 RMS(Int)=  0.00130102
+ Iteration  1 RMS(Cart)=  0.00010695 RMS(Int)=  0.00010261
+ Iteration  2 RMS(Cart)=  0.00006079 RMS(Int)=  0.00011451
+ Iteration  3 RMS(Cart)=  0.00003456 RMS(Int)=  0.00012993
+ Iteration  4 RMS(Cart)=  0.00001964 RMS(Int)=  0.00014061
+ Iteration  5 RMS(Cart)=  0.00001117 RMS(Int)=  0.00014715
+ Iteration  6 RMS(Cart)=  0.00000635 RMS(Int)=  0.00015100
+ Iteration  7 RMS(Cart)=  0.00000361 RMS(Int)=  0.00015322
+ Iteration  8 RMS(Cart)=  0.00000205 RMS(Int)=  0.00015450
+ Iteration  9 RMS(Cart)=  0.00000117 RMS(Int)=  0.00015523
+ Iteration 10 RMS(Cart)=  0.00000066 RMS(Int)=  0.00015565
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85625   0.00094   0.00000   0.12708   0.12708   2.98333
+    R2        2.24645   0.00030   0.00000   0.03041   0.03041   2.27685
+    R3        2.51093   0.00051   0.00000   0.06159   0.06159   2.57251
+    R4        2.90645   0.00042   0.00000   0.05893   0.05893   2.96538
+    R5        2.03989   0.00246   0.00000   0.33981   0.33981   2.37970
+    R6        2.05778  -0.00205   0.00000  -0.28531  -0.28531   1.77247
+    R7        2.04211  -0.00011   0.00000  -0.01308  -0.01308   2.02902
+    R8        2.04943  -0.00040   0.00000  -0.05715  -0.05715   1.99228
+    R9        2.04596   0.00057   0.00000   0.08063   0.08063   2.12659
+   R10        1.79926   0.00045   0.00000   0.05510   0.05510   1.85436
+    A1        2.15090  -0.00018   0.00000  -0.02917  -0.02918   2.12172
+    A2        2.00352   0.00108   0.00000   0.15227   0.15225   2.15577
+    A3        2.12860  -0.00090   0.00000  -0.12295  -0.12296   2.00563
+    A4        2.06069  -0.00009   0.00000  -0.02318  -0.02332   2.03737
+    A5        1.84698  -0.00055   0.00000  -0.10092  -0.09921   1.74777
+    A6        1.81926   0.00064   0.00000   0.11762   0.11862   1.93788
+    A7        1.94865   0.00018   0.00000   0.07632   0.07452   2.02317
+    A8        1.93353  -0.00003   0.00000  -0.04749  -0.04743   1.88610
+    A9        1.83758  -0.00014   0.00000  -0.02274  -0.01940   1.81818
+   A10        1.95633  -0.00007   0.00000  -0.01440  -0.01628   1.94005
+   A11        1.92725   0.00060   0.00000   0.09198   0.09279   2.02004
+   A12        1.94447  -0.00072   0.00000  -0.11189  -0.11175   1.83273
+   A13        1.87886  -0.00007   0.00000  -0.00561  -0.00654   1.87231
+   A14        1.87839   0.00022   0.00000   0.03067   0.02762   1.90600
+   A15        1.87520   0.00007   0.00000   0.01200   0.01491   1.89011
+   A16        1.87966  -0.00004   0.00000  -0.01271  -0.01271   1.86695
+    D1       -2.98666   0.00031   0.00000   0.00732   0.00692  -2.97975
+    D2       -0.79011   0.00000   0.00000   0.00632   0.00882  -0.78129
+    D3        1.14318  -0.00010   0.00000  -0.01010  -0.01177   1.13141
+    D4        0.17453   0.00062   0.00000   0.00000  -0.00000   0.17453
+    D5        2.37109   0.00032   0.00000  -0.00100   0.00190   2.37299
+    D6       -1.97881   0.00021   0.00000  -0.01742  -0.01869  -1.99750
+    D7        3.11630  -0.00008   0.00000   0.01580   0.01534   3.13164
+    D8       -0.00597   0.00022   0.00000   0.00747   0.00793   0.00196
+    D9        0.08258  -0.00048   0.00000  -0.06979  -0.06968   0.01291
+   D10        2.17732  -0.00021   0.00000  -0.02357  -0.02307   2.15425
+   D11       -2.02351  -0.00020   0.00000  -0.02034  -0.02248  -2.04599
+   D12       -2.06359   0.00021   0.00000   0.02213   0.02327  -2.04032
+   D13        0.03115   0.00048   0.00000   0.06836   0.06987   0.10102
+   D14        2.11350   0.00049   0.00000   0.07159   0.07047   2.18397
+   D15        2.17752   0.00029   0.00000   0.03286   0.03349   2.21102
+   D16       -2.01092   0.00056   0.00000   0.07909   0.08010  -1.93083
+   D17        0.07143   0.00057   0.00000   0.08232   0.08069   0.15212
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002461     0.000450     NO
+ RMS     Force            0.000644     0.000300     NO
+ Maximum Displacement     0.332557     0.001800     NO
+ RMS     Displacement     0.128239     0.001200     NO
+ Predicted change in Energy=-2.317545D-01
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.074397   -0.040437    0.005876
+      2          6           0       -1.503421   -0.077221    0.044084
+      3          6           0       -2.243746    1.304284   -0.032016
+      4          8           0        0.726204   -1.047455   -0.107034
+      5          8           0        0.802324    1.105192    0.109955
+      6          1           0       -1.729559   -0.875796   -0.902983
+      7          1           0       -1.811239   -0.530623    0.805286
+      8          1           0       -1.544330    2.114681   -0.115288
+      9          1           0       -2.938800    1.408595   -0.817831
+     10          1           0       -2.797718    1.392156    0.943581
+     11          1           0        1.748387    0.848323    0.066369
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.578709   0.000000
+     3  C    2.680204   1.569213   0.000000
+     4  O    1.204859   2.436271   3.789051   0.000000
+     5  O    1.361314   2.592084   3.055869   2.164894   0.000000
+     6  H    2.185888   1.259284   2.403273   2.587232   3.370577
+     7  H    2.105934   0.937952   2.062771   2.745552   3.160710
+     8  H    2.698053   2.198068   1.073713   3.892877   2.564486
+     9  H    3.443478   2.238495   1.054270   4.468743   3.866374
+    10  H    3.343748   2.154847   1.125342   4.412881   3.706424
+    11  H    1.896259   3.381033   4.019292   2.160764   0.981283
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744706   0.000000
+     8  H    3.098019   2.813597   0.000000
+     9  H    2.586109   2.768840   1.713671   0.000000
+    10  H    3.113578   2.165490   1.792826   1.767129   0.000000
+    11  H    4.001042   3.888242   3.532513   4.802649   4.661794
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633128   -0.111339   -0.014751
+      2          6           0        0.818747   -0.726557   -0.091473
+      3          6           0        2.018152    0.273005    0.065786
+      4          8           0       -1.612450   -0.810980    0.041090
+      5          8           0       -0.883813    1.226682   -0.020440
+      6          1           0        0.727727   -1.620302    0.790985
+      7          1           0        0.940451   -1.203611   -0.889823
+      8          1           0        1.668669    1.276092    0.222429
+      9          1           0        2.698242    0.053774    0.840965
+     10          1           0        2.570278    0.222030   -0.913476
+     11          1           0       -1.857893    1.335748    0.026341
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5819980           3.6053007           2.7101477
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       175.1921176549 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  4.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999335    0.001497    0.001301   -0.036402 Ang=   4.18 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522245.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.788141495     A.U. after   14 cycles
+            NFock= 14  Conv=0.30D-08     -V/T= 2.0026
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.035371528   -0.021617609    0.005227902
+      2        6           0.060811524    0.055985310   -0.194527404
+      3        6           0.008950850   -0.019150575    0.041567108
+      4        8          -0.029072365    0.009902551    0.001333642
+      5        8          -0.015877950   -0.006802871   -0.000956004
+      6        1           0.009413045    0.053832678    0.054435752
+      7        1          -0.039139229   -0.080788222    0.131186167
+      8        1           0.004010723    0.004673086    0.002388208
+      9        1          -0.013878619   -0.005186291   -0.017180942
+     10        1           0.010983672    0.006105252   -0.024047805
+     11        1          -0.031573178    0.003046690    0.000573376
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.194527404 RMS     0.050259143
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.158362582 RMS     0.031001231
+ Search for a local minimum.
+ Step number   9 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6    7    9    8
+ ITU=  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00022   0.01789   0.02480   0.05050   0.05851
+     Eigenvalues ---    0.06540   0.07513   0.10580   0.14047   0.15748
+     Eigenvalues ---    0.16499   0.16734   0.19566   0.22056   0.25978
+     Eigenvalues ---    0.28898   0.32307   0.41371   0.43186   0.46292
+     Eigenvalues ---    0.47740   0.47865   0.48871   0.55431   0.59961
+     Eigenvalues ---    1.125921000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.19389410D-04 EMin= 2.22543990D-04
+ Quartic linear search produced a step of -0.97615.
+ Iteration  1 RMS(Cart)=  0.15860829 RMS(Int)=  0.03799596
+ Iteration  2 RMS(Cart)=  0.03879206 RMS(Int)=  0.00131611
+ Iteration  3 RMS(Cart)=  0.00115502 RMS(Int)=  0.00076549
+ Iteration  4 RMS(Cart)=  0.00000245 RMS(Int)=  0.00076549
+ Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00076549
+ Iteration  1 RMS(Cart)=  0.00001232 RMS(Int)=  0.00001111
+ Iteration  2 RMS(Cart)=  0.00000705 RMS(Int)=  0.00001240
+ Iteration  3 RMS(Cart)=  0.00000404 RMS(Int)=  0.00001408
+ Iteration  4 RMS(Cart)=  0.00000231 RMS(Int)=  0.00001525
+ Iteration  5 RMS(Cart)=  0.00000132 RMS(Int)=  0.00001598
+ Iteration  6 RMS(Cart)=  0.00000076 RMS(Int)=  0.00001640
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.98333  -0.04164  -0.12405   0.00299  -0.12106   2.86226
+    R2        2.27685  -0.02413  -0.02968   0.00153  -0.02815   2.24870
+    R3        2.57251  -0.02856  -0.06012   0.00376  -0.05636   2.51615
+    R4        2.96538  -0.01682  -0.05753  -0.00015  -0.05768   2.90770
+    R5        2.37970  -0.07677  -0.33171   0.00634  -0.32536   2.05434
+    R6        1.77247   0.15836   0.27850   0.00173   0.28023   2.05271
+    R7        2.02902   0.00595   0.01277   0.00046   0.01324   2.04226
+    R8        1.99228   0.02144   0.05579   0.00008   0.05586   2.04815
+    R9        2.12659  -0.02578  -0.07871   0.00119  -0.07752   2.04907
+   R10        1.85436  -0.03126  -0.05378   0.00196  -0.05183   1.80253
+    A1        2.12172   0.00040   0.02849   0.00336   0.03181   2.15353
+    A2        2.15577  -0.04416  -0.14862  -0.00213  -0.15079   2.00498
+    A3        2.00563   0.04376   0.12003  -0.00132   0.11867   2.12430
+    A4        2.03737  -0.00144   0.02277  -0.00039   0.02128   2.05865
+    A5        1.74777   0.00727   0.09685   0.02424   0.12104   1.86881
+    A6        1.93788  -0.00989  -0.11580  -0.02312  -0.13863   1.79925
+    A7        2.02317  -0.00850  -0.07275   0.01509  -0.05939   1.96378
+    A8        1.88610   0.01051   0.04630  -0.01669   0.02815   1.91425
+    A9        1.81818   0.00107   0.01894   0.00238   0.02241   1.84059
+   A10        1.94005   0.00054   0.01589   0.00345   0.01806   1.95811
+   A11        2.02004  -0.01218  -0.09058  -0.02018  -0.11045   1.90960
+   A12        1.83273   0.01384   0.10908   0.02306   0.13191   1.96464
+   A13        1.87231   0.00522   0.00639  -0.00670  -0.00106   1.87125
+   A14        1.90600  -0.00592  -0.02696   0.00353  -0.02503   1.88098
+   A15        1.89011  -0.00168  -0.01456  -0.00173  -0.01497   1.87513
+   A16        1.86695  -0.00999   0.01241   0.00412   0.01653   1.88348
+    D1       -2.97975   0.00372  -0.00675  -0.00943  -0.01615  -2.99589
+    D2       -0.78129  -0.00240  -0.00861   0.02764   0.02048  -0.76081
+    D3        1.13141  -0.00100   0.01149   0.03419   0.04436   1.17577
+    D4        0.17453   0.00294   0.00000   0.00000  -0.00000   0.17453
+    D5        2.37299  -0.00317  -0.00186   0.03707   0.03663   2.40961
+    D6       -1.99750  -0.00178   0.01824   0.04361   0.06051  -1.93699
+    D7        3.13164   0.00052  -0.01497  -0.02013  -0.03527   3.09637
+    D8        0.00196   0.00003  -0.00774  -0.01130  -0.01888  -0.01692
+    D9        0.01291   0.00362   0.06801   0.28778   0.35598   0.36889
+   D10        2.15425   0.00175   0.02252   0.26604   0.28910   2.44335
+   D11       -2.04599   0.00234   0.02194   0.26844   0.28962  -1.75637
+   D12       -2.04032   0.00172  -0.02271   0.24214   0.21993  -1.82039
+   D13        0.10102  -0.00015  -0.06821   0.22041   0.15305   0.25407
+   D14        2.18397   0.00044  -0.06879   0.22280   0.15357   2.33753
+   D15        2.21102  -0.00189  -0.03269   0.24175   0.20898   2.41999
+   D16       -1.93083  -0.00376  -0.07819   0.22002   0.14209  -1.78873
+   D17        0.15212  -0.00317  -0.07876   0.22242   0.14261   0.29473
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.158363     0.000450     NO
+ RMS     Force            0.031361     0.000300     NO
+ Maximum Displacement     0.500004     0.001800     NO
+ RMS     Displacement     0.182572     0.001200     NO
+ Predicted change in Energy=-6.003777D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.057186   -0.098447   -0.030728
+      2          6           0       -1.457184   -0.080800   -0.053595
+      3          6           0       -2.162974    1.286263   -0.029781
+      4          8           0        0.703059   -1.085081   -0.190127
+      5          8           0        0.627376    1.078838    0.217762
+      6          1           0       -1.770950   -0.696742   -0.892625
+      7          1           0       -1.723236   -0.645350    0.835465
+      8          1           0       -1.515414    2.085786   -0.360506
+      9          1           0       -3.013751    1.264154   -0.700885
+     10          1           0       -2.533127    1.546326    0.955667
+     11          1           0        1.571515    0.946753    0.249354
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.514645   0.000000
+     3  C    2.616587   1.538690   0.000000
+     4  O    1.189961   2.386183   3.723321   0.000000
+     5  O    1.331490   2.400789   2.808977   2.203326   0.000000
+     6  H    2.107820   1.087108   2.197838   2.600967   3.183962
+     7  H    2.054092   1.086245   2.161747   2.670600   2.979893
+     8  H    2.711586   2.188991   1.080717   3.873635   2.437189
+     9  H    3.425849   2.156568   1.083832   4.426562   3.759795
+    10  H    3.223038   2.196316   1.084322   4.325511   3.278998
+    11  H    1.861204   3.212578   3.760264   2.252933   0.953856
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.729512   0.000000
+     8  H    2.844453   2.988753   0.000000
+     9  H    2.329470   2.769839   1.742398   0.000000
+    10  H    3.004738   2.339619   1.749019   1.747794   0.000000
+    11  H    3.895801   3.705901   3.346410   4.693438   4.207903
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.659176   -0.099117    0.002817
+      2          6           0        0.710358   -0.741544   -0.073441
+      3          6           0        1.942957    0.170319    0.056060
+      4          8           0       -1.672068   -0.721144    0.058848
+      5          8           0       -0.656205    1.231919   -0.031778
+      6          1           0        0.719942   -1.558777    0.643388
+      7          1           0        0.706217   -1.214285   -1.051412
+      8          1           0        1.708916    1.106323    0.542958
+      9          1           0        2.695806   -0.325012    0.658189
+     10          1           0        2.393390    0.399810   -0.903209
+     11          1           0       -1.562923    1.527794   -0.019082
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9808212           3.8742020           2.8950961
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.2526211260 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Lowest energy guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999904   -0.013503   -0.003024   -0.000914 Ang=  -1.59 deg.
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999251   -0.014519   -0.004447    0.035602 Ang=  -4.44 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522703.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.839205192     A.U. after   12 cycles
+            NFock= 12  Conv=0.42D-08     -V/T= 2.0018
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002211873    0.000107128   -0.003120023
+      2        6           0.000897799   -0.000069277    0.007625627
+      3        6          -0.000750508   -0.000509585   -0.005953170
+      4        8          -0.001804798    0.001642654    0.000165177
+      5        8          -0.001141421   -0.001108101    0.000823507
+      6        1           0.003047751    0.003239522    0.001206018
+      7        1          -0.002551750   -0.001878715   -0.001251478
+      8        1           0.000799206    0.000013642   -0.000315142
+      9        1          -0.001476564    0.000335399    0.001090648
+     10        1           0.002514978   -0.001383359    0.000277987
+     11        1          -0.001746568   -0.000389310   -0.000549152
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007625627 RMS     0.002255898
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003645934 RMS     0.001551991
+ Search for a local minimum.
+ Step number  10 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    8   10
+ DE= -6.82D-04 DEPred=-6.00D-04 R= 1.14D+00
+ TightC=F SS=  1.41D+00  RLast= 7.41D-01 DXNew= 1.1748D+00 2.2240D+00
+ Trust test= 1.14D+00 RLast= 7.41D-01 DXMaxT set to 1.17D+00
+ ITU=  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---   -0.00984   0.01115   0.01808   0.03647   0.05821
+     Eigenvalues ---    0.05960   0.06517   0.07792   0.10670   0.13655
+     Eigenvalues ---    0.15690   0.16585   0.17032   0.18638   0.21815
+     Eigenvalues ---    0.26309   0.29692   0.41165   0.42969   0.46248
+     Eigenvalues ---    0.47725   0.47866   0.48650   0.54861   0.57566
+     Eigenvalues ---    1.111621000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.24844319D-02 EMin=-9.83552104D-03
+ Skip linear search -- no minimum in search direction.
+ Iteration  1 RMS(Cart)=  0.17396048 RMS(Int)=  0.04791203
+ Iteration  2 RMS(Cart)=  0.03949596 RMS(Int)=  0.00322296
+ Iteration  3 RMS(Cart)=  0.00155059 RMS(Int)=  0.00278137
+ Iteration  4 RMS(Cart)=  0.00000403 RMS(Int)=  0.00278137
+ Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00278137
+ Iteration  1 RMS(Cart)=  0.00010542 RMS(Int)=  0.00008541
+ Iteration  2 RMS(Cart)=  0.00006041 RMS(Int)=  0.00009529
+ Iteration  3 RMS(Cart)=  0.00003461 RMS(Int)=  0.00010822
+ Iteration  4 RMS(Cart)=  0.00001983 RMS(Int)=  0.00011725
+ Iteration  5 RMS(Cart)=  0.00001137 RMS(Int)=  0.00012283
+ Iteration  6 RMS(Cart)=  0.00000651 RMS(Int)=  0.00012615
+ Iteration  7 RMS(Cart)=  0.00000373 RMS(Int)=  0.00012808
+ Iteration  8 RMS(Cart)=  0.00000214 RMS(Int)=  0.00012920
+ Iteration  9 RMS(Cart)=  0.00000123 RMS(Int)=  0.00012984
+ Iteration 10 RMS(Cart)=  0.00000070 RMS(Int)=  0.00013021
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86226  -0.00252   0.00000  -0.14322  -0.14322   2.71905
+    R2        2.24870  -0.00236   0.00000  -0.02937  -0.02937   2.21933
+    R3        2.51615  -0.00251   0.00000  -0.08257  -0.08257   2.43358
+    R4        2.90770  -0.00195   0.00000  -0.10117  -0.10117   2.80654
+    R5        2.05434  -0.00365   0.00000  -0.30539  -0.30539   1.74895
+    R6        2.05271   0.00058   0.00000   0.06902   0.06902   2.12173
+    R7        2.04226   0.00059   0.00000   0.01584   0.01584   2.05810
+    R8        2.04815   0.00048   0.00000   0.03041   0.03041   2.07856
+    R9        2.04907  -0.00094   0.00000  -0.06650  -0.06650   1.98257
+   R10        1.80253  -0.00169   0.00000  -0.04564  -0.04564   1.75688
+    A1        2.15353   0.00032   0.00000   0.05463   0.05389   2.20742
+    A2        2.00498  -0.00203   0.00000  -0.14420  -0.14495   1.86003
+    A3        2.12430   0.00170   0.00000   0.09137   0.09061   2.21491
+    A4        2.05865  -0.00192   0.00000  -0.06092  -0.06726   1.99139
+    A5        1.86881  -0.00052   0.00000  -0.01667  -0.02850   1.84031
+    A6        1.79925   0.00204   0.00000   0.09204   0.09089   1.89014
+    A7        1.96378  -0.00005   0.00000  -0.10275  -0.10833   1.85545
+    A8        1.91425   0.00118   0.00000   0.10995   0.11164   2.02589
+    A9        1.84059  -0.00045   0.00000   0.00045   0.00469   1.84528
+   A10        1.95811  -0.00052   0.00000  -0.00072  -0.00274   1.95538
+   A11        1.90960   0.00223   0.00000   0.03279   0.03227   1.94186
+   A12        1.96464  -0.00350   0.00000  -0.11508  -0.11646   1.84817
+   A13        1.87125   0.00017   0.00000   0.05654   0.05539   1.92664
+   A14        1.88098   0.00119   0.00000   0.00958   0.00652   1.88749
+   A15        1.87513   0.00061   0.00000   0.02572   0.02605   1.90118
+   A16        1.88348  -0.00128   0.00000  -0.01160  -0.01160   1.87188
+    D1       -2.99589   0.00152   0.00000   0.07093   0.07009  -2.92581
+    D2       -0.76081  -0.00057   0.00000  -0.13615  -0.13558  -0.89639
+    D3        1.17577  -0.00041   0.00000  -0.10330  -0.10343   1.07234
+    D4        0.17453   0.00173   0.00000   0.00000   0.00000   0.17453
+    D5        2.40961  -0.00037   0.00000  -0.20709  -0.20567   2.20395
+    D6       -1.93699  -0.00020   0.00000  -0.17423  -0.17352  -2.11051
+    D7        3.09637   0.00020   0.00000   0.08537   0.08575  -3.10107
+    D8       -0.01692   0.00043   0.00000   0.01633   0.01596  -0.00096
+    D9        0.36889  -0.00183   0.00000   0.09326   0.09632   0.46521
+   D10        2.44335  -0.00047   0.00000   0.18506   0.18795   2.63130
+   D11       -1.75637  -0.00043   0.00000   0.16608   0.16765  -1.58872
+   D12       -1.82039   0.00066   0.00000   0.26846   0.26500  -1.55539
+   D13        0.25407   0.00202   0.00000   0.36026   0.35663   0.61070
+   D14        2.33753   0.00206   0.00000   0.34128   0.33633   2.67387
+   D15        2.41999   0.00048   0.00000   0.25966   0.26172   2.68171
+   D16       -1.78873   0.00184   0.00000   0.35146   0.35335  -1.43538
+   D17        0.29473   0.00188   0.00000   0.33248   0.33305   0.62778
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003646     0.000450     NO
+ RMS     Force            0.001517     0.000300     NO
+ Maximum Displacement     0.630443     0.001800     NO
+ RMS     Displacement     0.195950     0.001200     NO
+ Predicted change in Energy=-1.083308D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.009835   -0.125811    0.013554
+      2          6           0       -1.447887   -0.108639   -0.031450
+      3          6           0       -2.037421    1.254178   -0.060859
+      4          8           0        0.683017   -1.058141   -0.159600
+      5          8           0        0.365388    1.086964    0.229899
+      6          1           0       -1.674041   -0.507058   -0.835608
+      7          1           0       -1.833795   -0.796136    0.767945
+      8          1           0       -1.357838    1.983985   -0.498682
+      9          1           0       -3.000639    1.260691   -0.591897
+     10          1           0       -2.199511    1.518764    0.941338
+     11          1           0        1.295061    1.092903    0.225361
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.438858   0.000000
+     3  C    2.453775   1.485155   0.000000
+     4  O    1.174421   2.336392   3.571743   0.000000
+     5  O    1.287797   2.187632   2.426106   2.203196   0.000000
+     6  H    1.906832   0.925502   1.958120   2.513245   2.799193
+     7  H    2.084532   1.122769   2.220849   2.695056   2.944820
+     8  H    2.555530   2.146040   1.089101   3.678939   2.074846
+     9  H    3.351697   2.144809   1.099925   4.374150   3.469247
+    10  H    2.891382   2.039533   1.049131   4.020133   2.696536
+    11  H    1.798021   3.005564   3.348636   2.269314   0.929702
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.637214   0.000000
+     8  H    2.533534   3.091917   0.000000
+     9  H    2.223554   2.727863   1.797398   0.000000
+    10  H    2.745471   2.350017   1.731618   1.749062   0.000000
+    11  H    3.535689   3.694943   2.890698   4.375969   3.592494
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.653421   -0.077300   -0.022000
+      2          6           0        0.596890   -0.787348   -0.075560
+      3          6           0        1.793419    0.079439    0.075053
+      4          8           0       -1.721991   -0.552315    0.086554
+      5          8           0       -0.365574    1.177162   -0.065474
+      6          1           0        0.591143   -1.352131    0.657612
+      7          1           0        0.583284   -1.457654   -0.976179
+      8          1           0        1.574811    0.982603    0.643072
+      9          1           0        2.628358   -0.469612    0.534676
+     10          1           0        2.066874    0.363146   -0.897269
+     11          1           0       -1.165279    1.646121    0.004493
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          11.0286602           4.3494588           3.2489436
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       187.3460408380 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  2.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.998942    0.012178   -0.000870    0.044339 Ang=   5.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523405.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.793230518     A.U. after   14 cycles
+            NFock= 14  Conv=0.43D-08     -V/T= 1.9984
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.017548982   -0.003806712    0.002374121
+      2        6          -0.005919232    0.023672349    0.132879603
+      3        6          -0.022323464    0.017417725   -0.008093949
+      4        8           0.027957099   -0.019935899   -0.001484655
+      5        8           0.040105385    0.029869386    0.011730728
+      6        1          -0.043633704   -0.089733592   -0.154127493
+      7        1           0.004507751    0.019154271   -0.013722512
+      8        1          -0.013743432   -0.005092816   -0.001257151
+      9        1           0.008776831    0.000399052    0.006057449
+     10        1          -0.009250490    0.021064133    0.023271952
+     11        1           0.031072238    0.006992103    0.002371906
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.154127493 RMS     0.042631314
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.183211288 RMS     0.038114190
+ Search for a local minimum.
+ Step number  11 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   11   10
+ DE=  4.60D-02 DEPred=-1.08D-02 R=-4.24D+00
+ Trust test=-4.24D+00 RLast= 1.02D+00 DXMaxT set to 5.87D-01
+ ITU= -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00776   0.01767   0.02160   0.04325   0.06084
+     Eigenvalues ---    0.06449   0.07158   0.10364   0.13124   0.15668
+     Eigenvalues ---    0.16599   0.16746   0.18287   0.21461   0.26293
+     Eigenvalues ---    0.29639   0.40972   0.42814   0.46245   0.47358
+     Eigenvalues ---    0.47842   0.48566   0.51916   0.56822   0.65891
+     Eigenvalues ---    1.121991000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59101304D-03 EMin= 7.75751571D-03
+ Quartic linear search produced a step of -0.91947.
+ Iteration  1 RMS(Cart)=  0.14974245 RMS(Int)=  0.01543250
+ Iteration  2 RMS(Cart)=  0.01436989 RMS(Int)=  0.00127497
+ Iteration  3 RMS(Cart)=  0.00018283 RMS(Int)=  0.00125944
+ Iteration  4 RMS(Cart)=  0.00000096 RMS(Int)=  0.00125944
+ Iteration  1 RMS(Cart)=  0.00007523 RMS(Int)=  0.00006668
+ Iteration  2 RMS(Cart)=  0.00004305 RMS(Int)=  0.00007439
+ Iteration  3 RMS(Cart)=  0.00002463 RMS(Int)=  0.00008447
+ Iteration  4 RMS(Cart)=  0.00001409 RMS(Int)=  0.00009150
+ Iteration  5 RMS(Cart)=  0.00000806 RMS(Int)=  0.00009584
+ Iteration  6 RMS(Cart)=  0.00000461 RMS(Int)=  0.00009841
+ Iteration  7 RMS(Cart)=  0.00000264 RMS(Int)=  0.00009991
+ Iteration  8 RMS(Cart)=  0.00000151 RMS(Int)=  0.00010077
+ Iteration  9 RMS(Cart)=  0.00000086 RMS(Int)=  0.00010127
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.71905   0.08185   0.13168   0.00144   0.13312   2.85217
+    R2        2.21933   0.03254   0.02700  -0.00110   0.02590   2.24523
+    R3        2.43358   0.05782   0.07592  -0.00164   0.07428   2.50786
+    R4        2.80654   0.04511   0.09302  -0.00372   0.08930   2.89584
+    R5        1.74895   0.18321   0.28080   0.02092   0.30172   2.05066
+    R6        2.12173  -0.02305  -0.06346  -0.00463  -0.06809   2.05363
+    R7        2.05810  -0.01148  -0.01457   0.00140  -0.01317   2.04493
+    R8        2.07856  -0.01061  -0.02796  -0.00058  -0.02854   2.05001
+    R9        1.98257   0.02897   0.06114   0.00232   0.06347   2.04604
+   R10        1.75688   0.03110   0.04197  -0.00175   0.04022   1.79710
+    A1        2.20742  -0.02587  -0.04955  -0.00171  -0.05092   2.15650
+    A2        1.86003   0.07618   0.13328   0.00106   0.13468   1.99471
+    A3        2.21491  -0.05006  -0.08331   0.00002  -0.08295   2.13196
+    A4        1.99139   0.04436   0.06184  -0.01465   0.05064   2.04203
+    A5        1.84031  -0.01172   0.02621  -0.03124  -0.00045   1.83986
+    A6        1.89014  -0.01603  -0.08357   0.04038  -0.04279   1.84735
+    A7        1.85545  -0.00127   0.09960  -0.01073   0.09259   1.94804
+    A8        2.02589  -0.02093  -0.10265   0.00946  -0.09356   1.93233
+    A9        1.84528   0.00377  -0.00431   0.00122  -0.00500   1.84028
+   A10        1.95538   0.00486   0.00252  -0.00844  -0.00464   1.95073
+   A11        1.94186  -0.00490  -0.02967   0.01836  -0.01134   1.93052
+   A12        1.84817   0.02181   0.10708  -0.03204   0.07576   1.92393
+   A13        1.92664  -0.00472  -0.05093   0.01119  -0.03922   1.88742
+   A14        1.88749  -0.00861  -0.00599  -0.00063  -0.00470   1.88280
+   A15        1.90118  -0.00798  -0.02395   0.00984  -0.01472   1.88646
+   A16        1.87188   0.01253   0.01067  -0.00984   0.00083   1.87271
+    D1       -2.92581  -0.00790  -0.06444   0.01604  -0.04793  -2.97374
+    D2       -0.89639   0.00657   0.12466  -0.02460   0.09916  -0.79723
+    D3        1.07234  -0.00172   0.09510  -0.02033   0.07523   1.14756
+    D4        0.17453  -0.00249  -0.00000   0.00000   0.00001   0.17454
+    D5        2.20395   0.01199   0.18910  -0.04064   0.14710   2.35104
+    D6       -2.11051   0.00369   0.15954  -0.03636   0.12317  -1.98735
+    D7       -3.10107  -0.00418  -0.07884   0.02331  -0.05557   3.12655
+    D8       -0.00096   0.00203  -0.01468   0.00713  -0.00750  -0.00847
+    D9        0.46521   0.00900  -0.08856   0.08182  -0.00777   0.45744
+   D10        2.63130   0.00274  -0.17281   0.10402  -0.06976   2.56154
+   D11       -1.58872   0.00355  -0.15415   0.10652  -0.04761  -1.63634
+   D12       -1.55539   0.00014  -0.24366   0.13476  -0.10809  -1.66348
+   D13        0.61070  -0.00612  -0.32791   0.15695  -0.17008   0.44063
+   D14        2.67387  -0.00532  -0.30925   0.15946  -0.14793   2.52593
+   D15        2.68171   0.00845  -0.24064   0.13525  -0.10628   2.57542
+   D16       -1.43538   0.00219  -0.32489   0.15744  -0.16827  -1.60366
+   D17        0.62778   0.00299  -0.30623   0.15995  -0.14613   0.48165
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.183211     0.000450     NO
+ RMS     Force            0.038561     0.000300     NO
+ Maximum Displacement     0.456578     0.001800     NO
+ RMS     Displacement     0.152799     0.001200     NO
+ Predicted change in Energy=-7.643411D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.048447   -0.095696   -0.004900
+      2          6           0       -1.460202   -0.087713   -0.048671
+      3          6           0       -2.149125    1.281096   -0.042739
+      4          8           0        0.705126   -1.072020   -0.169833
+      5          8           0        0.593616    1.088458    0.243637
+      6          1           0       -1.726341   -0.665354   -0.927921
+      7          1           0       -1.784811   -0.685090    0.799127
+      8          1           0       -1.511674    2.052996   -0.453634
+      9          1           0       -3.062847    1.251270   -0.626741
+     10          1           0       -2.406361    1.566443    0.969528
+     11          1           0        1.536672    0.967311    0.262148
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509304   0.000000
+     3  C    2.593513   1.532412   0.000000
+     4  O    1.188125   2.381635   3.701359   0.000000
+     5  O    1.327102   2.384741   2.764372   2.202512   0.000000
+     6  H    2.079988   1.085164   2.179670   2.579168   3.135380
+     7  H    2.086787   1.086735   2.169643   2.699701   3.018436
+     8  H    2.692994   2.179284   1.082131   3.841936   2.418423
+     9  H    3.446904   2.166912   1.084820   4.450176   3.762152
+    10  H    3.120624   2.160597   1.082718   4.235680   3.123339
+    11  H    1.848272   3.192324   3.711673   2.244314   0.950985
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.728151   0.000000
+     8  H    2.767753   3.023430   0.000000
+     9  H    2.355930   2.723227   1.754670   0.000000
+    10  H    3.007268   2.341957   1.750025   1.754532   0.000000
+    11  H    3.837852   3.748469   3.314132   4.693222   4.050537
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.656222   -0.097454   -0.007094
+      2          6           0        0.702610   -0.750471   -0.078827
+      3          6           0        1.922993    0.165548    0.062104
+      4          8           0       -1.674343   -0.705790    0.063601
+      5          8           0       -0.626707    1.228972   -0.037448
+      6          1           0        0.692201   -1.522609    0.683586
+      7          1           0        0.727366   -1.280587   -1.027172
+      8          1           0        1.691744    1.057779    0.629074
+      9          1           0        2.733546   -0.352614    0.563450
+     10          1           0        2.274374    0.474070   -0.914433
+     11          1           0       -1.527119    1.532763   -0.000832
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0287641           3.9364362           2.9352764
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0126592388 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.65D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Lowest energy guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999995   -0.000301   -0.000889    0.003031 Ang=  -0.36 deg.
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999063   -0.012733   -0.000101   -0.041358 Ang=  -4.96 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522874.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.840542857     A.U. after   12 cycles
+            NFock= 12  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.002608942   -0.000396711   -0.000015352
+      2        6          -0.002121161   -0.002122102   -0.002475694
+      3        6           0.000536582   -0.000132555    0.000798984
+      4        8           0.001524131   -0.000921839    0.000292473
+      5        8           0.001134808    0.000447328    0.001202268
+      6        1           0.000744843    0.000782468    0.000378129
+      7        1           0.000088832   -0.000150050   -0.001064350
+      8        1          -0.001439803   -0.000387165   -0.000934155
+      9        1          -0.000042944   -0.000710575    0.001565136
+     10        1           0.000034704    0.002760728    0.000076797
+     11        1           0.002148949    0.000830474    0.000175762
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002760728 RMS     0.001239794
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003374234 RMS     0.001273107
+ Search for a local minimum.
+ Step number  12 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   10   12
+ DE= -1.34D-03 DEPred=-7.64D-03 R= 1.75D-01
+ Trust test= 1.75D-01 RLast= 4.91D-01 DXMaxT set to 5.87D-01
+ ITU=  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00198   0.01764   0.02259   0.04800   0.05936
+     Eigenvalues ---    0.06761   0.06966   0.10620   0.14080   0.16046
+     Eigenvalues ---    0.16614   0.16795   0.20936   0.21640   0.26337
+     Eigenvalues ---    0.29682   0.40970   0.43250   0.46252   0.47748
+     Eigenvalues ---    0.47876   0.48764   0.52152   0.58188   0.72274
+     Eigenvalues ---    1.142151000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.33969251D-03 EMin= 1.98454227D-03
+ Quartic linear search produced a step of  0.42384.
+ Iteration  1 RMS(Cart)=  0.09007022 RMS(Int)=  0.01290152
+ Iteration  2 RMS(Cart)=  0.01153699 RMS(Int)=  0.00020834
+ Iteration  3 RMS(Cart)=  0.00011663 RMS(Int)=  0.00017324
+ Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00017324
+ Iteration  1 RMS(Cart)=  0.00001778 RMS(Int)=  0.00001552
+ Iteration  2 RMS(Cart)=  0.00001017 RMS(Int)=  0.00001731
+ Iteration  3 RMS(Cart)=  0.00000581 RMS(Int)=  0.00001966
+ Iteration  4 RMS(Cart)=  0.00000332 RMS(Int)=  0.00002129
+ Iteration  5 RMS(Cart)=  0.00000190 RMS(Int)=  0.00002230
+ Iteration  6 RMS(Cart)=  0.00000109 RMS(Int)=  0.00002290
+ Iteration  7 RMS(Cart)=  0.00000062 RMS(Int)=  0.00002324
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85217   0.00225  -0.00428  -0.00355  -0.00783   2.84434
+    R2        2.24523   0.00156  -0.00147  -0.00128  -0.00275   2.24248
+    R3        2.50786   0.00275  -0.00351  -0.00035  -0.00387   2.50399
+    R4        2.89584   0.00178  -0.00503  -0.00507  -0.01010   2.88574
+    R5        2.05066  -0.00091  -0.00156  -0.01709  -0.01865   2.03201
+    R6        2.05363  -0.00077   0.00039   0.00230   0.00269   2.05632
+    R7        2.04493  -0.00077   0.00113   0.00041   0.00154   2.04647
+    R8        2.05001  -0.00079   0.00079   0.00030   0.00109   2.05110
+    R9        2.04604   0.00079  -0.00128  -0.00227  -0.00355   2.04249
+   R10        1.79710   0.00203  -0.00230  -0.00017  -0.00247   1.79464
+    A1        2.15650  -0.00013   0.00126   0.00355   0.00476   2.16125
+    A2        1.99471   0.00208  -0.00435  -0.00500  -0.00941   1.98530
+    A3        2.13196  -0.00195   0.00325   0.00146   0.00465   2.13661
+    A4        2.04203   0.00150  -0.00704  -0.00727  -0.01470   2.02733
+    A5        1.83986   0.00009  -0.01227   0.00466  -0.00809   1.83177
+    A6        1.84735  -0.00140   0.02039  -0.00217   0.01828   1.86562
+    A7        1.94804  -0.00070  -0.00667   0.00431  -0.00297   1.94507
+    A8        1.93233   0.00025   0.00766  -0.00010   0.00761   1.93994
+    A9        1.84028   0.00011  -0.00013   0.00121   0.00134   1.84162
+   A10        1.95073   0.00046  -0.00313  -0.00277  -0.00610   1.94463
+   A11        1.93052  -0.00130   0.00887  -0.00119   0.00772   1.93825
+   A12        1.92393   0.00337  -0.01725   0.00767  -0.00971   1.91422
+   A13        1.88742  -0.00004   0.00685   0.00095   0.00777   1.89519
+   A14        1.88280  -0.00154   0.00077  -0.00409  -0.00368   1.87912
+   A15        1.88646  -0.00106   0.00480  -0.00072   0.00421   1.89066
+   A16        1.87271   0.00198  -0.00457   0.00651   0.00194   1.87465
+    D1       -2.97374  -0.00010   0.00939   0.00326   0.01256  -2.96118
+    D2       -0.79723   0.00008  -0.01544   0.00771  -0.00749  -0.80473
+    D3        1.14756  -0.00033  -0.01195   0.01010  -0.00196   1.14560
+    D4        0.17454   0.00064   0.00000   0.00000  -0.00001   0.17453
+    D5        2.35104   0.00082  -0.02483   0.00445  -0.02006   2.33098
+    D6       -1.98735   0.00041  -0.02134   0.00685  -0.01452  -2.00187
+    D7        3.12655  -0.00030   0.01279   0.00438   0.01714  -3.13949
+    D8       -0.00847   0.00042   0.00358   0.00116   0.00478  -0.00369
+    D9        0.45744   0.00173   0.03753   0.16019   0.19787   0.65530
+   D10        2.56154   0.00109   0.05009   0.15873   0.20892   2.77046
+   D11       -1.63634   0.00111   0.05088   0.16199   0.21280  -1.42354
+   D12       -1.66348   0.00104   0.06651   0.15585   0.22236  -1.44112
+   D13        0.44063   0.00040   0.07907   0.15439   0.23342   0.67404
+   D14        2.52593   0.00041   0.07985   0.15765   0.23729   2.76322
+   D15        2.57542   0.00118   0.06588   0.15170   0.21769   2.79312
+   D16       -1.60366   0.00054   0.07844   0.15024   0.22875  -1.37490
+   D17        0.48165   0.00055   0.07923   0.15350   0.23263   0.71428
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003374     0.000450     NO
+ RMS     Force            0.001279     0.000300     NO
+ Maximum Displacement     0.354078     0.001800     NO
+ RMS     Displacement     0.098454     0.001200     NO
+ Predicted change in Energy=-1.030117D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039466   -0.097211    0.013000
+      2          6           0       -1.463341   -0.094557   -0.071106
+      3          6           0       -2.136155    1.276190   -0.053362
+      4          8           0        0.709467   -1.060197   -0.165708
+      5          8           0        0.559917    1.086791    0.301164
+      6          1           0       -1.691676   -0.632903   -0.973494
+      7          1           0       -1.826600   -0.720776    0.741286
+      8          1           0       -1.559888    2.006798   -0.607348
+      9          1           0       -3.133184    1.226707   -0.479471
+     10          1           0       -2.218990    1.627785    0.965328
+     11          1           0        1.503485    0.983074    0.329711
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.505161   0.000000
+     3  C    2.573705   1.527069   0.000000
+     4  O    1.186668   2.379602   3.683598   0.000000
+     5  O    1.325055   2.372286   2.725869   2.202248   0.000000
+     6  H    2.063246   1.075294   2.165373   2.569161   3.106730
+     7  H    2.097960   1.088159   2.171443   2.714679   3.025966
+     8  H    2.714704   2.170845   1.082946   3.840766   2.483018
+     9  H    3.472894   2.168150   1.085395   4.482672   3.777295
+    10  H    2.997193   2.147478   1.080838   4.132839   2.907940
+    11  H    1.846802   3.181823   3.671463   2.247413   0.949681
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722323   0.000000
+     8  H    2.668230   3.054441   0.000000
+     9  H    2.404195   2.643880   1.760725   0.000000
+    10  H    3.024533   2.391632   1.746819   1.756148   0.000000
+    11  H    3.810351   3.763239   3.363086   4.713049   3.830990
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.653772   -0.097523   -0.012298
+      2          6           0        0.695945   -0.760128   -0.081038
+      3          6           0        1.905831    0.159967    0.065734
+      4          8           0       -1.678024   -0.691429    0.067485
+      5          8           0       -0.600576    1.226134   -0.041847
+      6          1           0        0.676501   -1.509925    0.689471
+      7          1           0        0.731447   -1.308639   -1.020167
+      8          1           0        1.721519    0.943062    0.790692
+      9          1           0        2.784452   -0.397501    0.374500
+     10          1           0        2.119691    0.633920   -0.881812
+     11          1           0       -1.492832    1.547545    0.007820
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0701702           3.9877387           2.9677169
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.6087400607 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.54D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999973   -0.006474   -0.002079    0.002884 Ang=  -0.85 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522960.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.841909822     A.U. after   12 cycles
+            NFock= 12  Conv=0.54D-08     -V/T= 2.0014
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.003923346    0.000449450    0.000566736
+      2        6          -0.003146682   -0.000645845    0.000540532
+      3        6           0.001089885    0.000418416    0.002014044
+      4        8           0.003550169   -0.003088756    0.000266542
+      5        8           0.001971278    0.002109318    0.001737318
+      6        1          -0.002015198   -0.003257067   -0.005774679
+      7        1           0.000951235    0.001123699   -0.001049518
+      8        1          -0.002162967   -0.000478877   -0.001202307
+      9        1           0.000843280   -0.001222427    0.001204123
+     10        1          -0.000854084    0.003766776    0.001166106
+     11        1           0.003696431    0.000825313    0.000531102
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005774679 RMS     0.002186137
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006904688 RMS     0.002490800
+ Search for a local minimum.
+ Step number  13 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   11   12   13
+ DE= -1.37D-03 DEPred=-1.03D-03 R= 1.33D+00
+ TightC=F SS=  1.41D+00  RLast= 6.67D-01 DXNew= 9.8787D-01 2.0012D+00
+ Trust test= 1.33D+00 RLast= 6.67D-01 DXMaxT set to 9.88D-01
+ ITU=  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00067   0.01773   0.02281   0.04860   0.05959
+     Eigenvalues ---    0.06754   0.07155   0.10593   0.13927   0.15910
+     Eigenvalues ---    0.16590   0.16760   0.19968   0.21661   0.26361
+     Eigenvalues ---    0.29746   0.40904   0.43577   0.46314   0.47662
+     Eigenvalues ---    0.47844   0.48743   0.51112   0.57378   0.66788
+     Eigenvalues ---    1.147701000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.25505262D-03 EMin= 6.70075174D-04
+ Quartic linear search produced a step of  0.73371.
+ Iteration  1 RMS(Cart)=  0.09305987 RMS(Int)=  0.03507813
+ Iteration  2 RMS(Cart)=  0.03602952 RMS(Int)=  0.00104386
+ Iteration  3 RMS(Cart)=  0.00108130 RMS(Int)=  0.00003179
+ Iteration  4 RMS(Cart)=  0.00000077 RMS(Int)=  0.00003178
+ Iteration  1 RMS(Cart)=  0.00000590 RMS(Int)=  0.00000508
+ Iteration  2 RMS(Cart)=  0.00000337 RMS(Int)=  0.00000567
+ Iteration  3 RMS(Cart)=  0.00000192 RMS(Int)=  0.00000644
+ Iteration  4 RMS(Cart)=  0.00000110 RMS(Int)=  0.00000697
+ Iteration  5 RMS(Cart)=  0.00000063 RMS(Int)=  0.00000730
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84434   0.00546  -0.00575   0.00834   0.00260   2.84694
+    R2        2.24248   0.00447  -0.00202   0.00259   0.00057   2.24305
+    R3        2.50399   0.00534  -0.00284   0.00638   0.00354   2.50753
+    R4        2.88574   0.00274  -0.00741   0.00147  -0.00594   2.87980
+    R5        2.03201   0.00690  -0.01368   0.00972  -0.00397   2.02805
+    R6        2.05632  -0.00175   0.00197  -0.00338  -0.00140   2.05492
+    R7        2.04647  -0.00086   0.00113   0.00021   0.00134   2.04781
+    R8        2.05110  -0.00119   0.00080  -0.00187  -0.00107   2.05003
+    R9        2.04249   0.00239  -0.00261   0.00439   0.00178   2.04427
+   R10        1.79464   0.00360  -0.00181   0.00423   0.00242   1.79706
+    A1        2.16125  -0.00060   0.00349   0.00097   0.00444   2.16569
+    A2        1.98530   0.00411  -0.00690   0.00432  -0.00260   1.98271
+    A3        2.13661  -0.00350   0.00341  -0.00524  -0.00184   2.13477
+    A4        2.02733   0.00283  -0.01079  -0.00382  -0.01468   2.01265
+    A5        1.83177   0.00064  -0.00593   0.01393   0.00789   1.83966
+    A6        1.86562  -0.00237   0.01341  -0.01044   0.00295   1.86858
+    A7        1.94507  -0.00124  -0.00218   0.00535   0.00305   1.94812
+    A8        1.93994  -0.00048   0.00559  -0.00665  -0.00103   1.93891
+    A9        1.84162   0.00045   0.00098   0.00271   0.00371   1.84532
+   A10        1.94463   0.00087  -0.00448  -0.00067  -0.00519   1.93945
+   A11        1.93825  -0.00287   0.00567  -0.01102  -0.00535   1.93289
+   A12        1.91422   0.00492  -0.00712   0.01782   0.01068   1.92491
+   A13        1.89519  -0.00008   0.00570  -0.00438   0.00129   1.89648
+   A14        1.87912  -0.00178  -0.00270  -0.00025  -0.00301   1.87611
+   A15        1.89066  -0.00113   0.00309  -0.00140   0.00171   1.89237
+   A16        1.87465   0.00231   0.00142   0.00487   0.00629   1.88094
+    D1       -2.96118  -0.00074   0.00921  -0.00938  -0.00019  -2.96137
+    D2       -0.80473  -0.00002  -0.00550   0.00572   0.00024  -0.80448
+    D3        1.14560  -0.00020  -0.00144   0.01054   0.00910   1.15471
+    D4        0.17453   0.00040  -0.00000   0.00000   0.00000   0.17453
+    D5        2.33098   0.00113  -0.01472   0.01510   0.00043   2.33142
+    D6       -2.00187   0.00095  -0.01066   0.01992   0.00929  -1.99258
+    D7       -3.13949  -0.00069   0.01258  -0.00862   0.00394  -3.13555
+    D8       -0.00369   0.00045   0.00350   0.00063   0.00415   0.00046
+    D9        0.65530   0.00298   0.14518   0.13344   0.27862   0.93393
+   D10        2.77046   0.00149   0.15329   0.11978   0.27308   3.04354
+   D11       -1.42354   0.00147   0.15613   0.12262   0.27873  -1.14481
+   D12       -1.44112   0.00102   0.16315   0.11338   0.27652  -1.16459
+   D13        0.67404  -0.00047   0.17126   0.09972   0.27098   0.94502
+   D14        2.76322  -0.00050   0.17410   0.10256   0.27663   3.03985
+   D15        2.79312   0.00156   0.15972   0.11084   0.27059   3.06371
+   D16       -1.37490   0.00007   0.16784   0.09718   0.26505  -1.10986
+   D17        0.71428   0.00004   0.17068   0.10002   0.27069   0.98497
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.006905     0.000450     NO
+ RMS     Force            0.002518     0.000300     NO
+ Maximum Displacement     0.419647     0.001800     NO
+ RMS     Displacement     0.126990     0.001200     NO
+ Predicted change in Energy=-1.670208D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.033729   -0.098748    0.027789
+      2          6           0       -1.466401   -0.099361   -0.110976
+      3          6           0       -2.125820    1.273675   -0.063123
+      4          8           0        0.719682   -1.048748   -0.161595
+      5          8           0        0.534176    1.078611    0.380088
+      6          1           0       -1.666772   -0.602148   -1.037693
+      7          1           0       -1.858580   -0.749168    0.667754
+      8          1           0       -1.681074    1.945933   -0.787401
+      9          1           0       -3.188457    1.196969   -0.267507
+     10          1           0       -1.996923    1.717837    0.914813
+     11          1           0        1.478938    0.986848    0.437850
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506534   0.000000
+     3  C    2.560364   1.523927   0.000000
+     4  O    1.186971   2.383875   3.674267   0.000000
+     5  O    1.326927   2.372987   2.703713   2.203064   0.000000
+     6  H    2.068905   1.073196   2.163152   2.581117   3.111145
+     7  H    2.100818   1.087416   2.167371   2.724886   3.024699
+     8  H    2.790305   2.164917   1.083655   3.888879   2.650021
+     9  H    3.485479   2.161122   1.084828   4.508660   3.780394
+    10  H    2.865368   2.153115   1.081782   4.024002   2.664770
+    11  H    1.853456   3.186861   3.650688   2.253765   0.950964
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722486   0.000000
+     8  H    2.560384   3.067989   0.000000
+     9  H    2.479019   2.535890   1.761658   0.000000
+    10  H    3.050182   2.483202   1.746231   1.757537   0.000000
+    11  H    3.820685   3.769036   3.522323   4.725066   3.583775
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651400   -0.099663   -0.012571
+      2          6           0        0.696279   -0.769508   -0.081239
+      3          6           0        1.894497    0.160503    0.066093
+      4          8           0       -1.681383   -0.684075    0.068028
+      5          8           0       -0.588249    1.225396   -0.043637
+      6          1           0        0.681240   -1.519609    0.686141
+      7          1           0        0.735366   -1.311898   -1.022918
+      8          1           0        1.816608    0.758059    0.966743
+      9          1           0        2.818574   -0.406467    0.104547
+     10          1           0        1.945976    0.841726   -0.772678
+     11          1           0       -1.476963    1.559633    0.009334
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0565808           4.0133221           2.9808493
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.7214978179 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.51D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999936   -0.010849   -0.003032    0.000782 Ang=  -1.29 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522974.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843365490     A.U. after   13 cycles
+            NFock= 13  Conv=0.85D-08     -V/T= 2.0015
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001931488    0.000347272   -0.000112623
+      2        6          -0.001336802    0.001408286    0.004075706
+      3        6           0.000547026    0.000972294    0.001382157
+      4        8           0.002557242   -0.002573539    0.000184486
+      5        8           0.001756988    0.001520646    0.001352661
+      6        1          -0.002543936   -0.003691938   -0.007202288
+      7        1           0.001168543    0.000886070   -0.000054393
+      8        1          -0.001616538   -0.000127988   -0.000640126
+      9        1           0.000582174   -0.000690772   -0.000035603
+     10        1          -0.001114324    0.001788098    0.000606119
+     11        1           0.001931117    0.000161571    0.000443903
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007202288 RMS     0.002019378
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008423885 RMS     0.002169055
+ Search for a local minimum.
+ Step number  14 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   13   14
+ DE= -1.46D-03 DEPred=-1.67D-03 R= 8.72D-01
+ TightC=F SS=  1.41D+00  RLast= 8.21D-01 DXNew= 1.6614D+00 2.4628D+00
+ Trust test= 8.72D-01 RLast= 8.21D-01 DXMaxT set to 1.66D+00
+ ITU=  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00221   0.01772   0.02246   0.04493   0.05981
+     Eigenvalues ---    0.06643   0.06796   0.10518   0.13266   0.15635
+     Eigenvalues ---    0.16583   0.16656   0.18176   0.21920   0.26355
+     Eigenvalues ---    0.29746   0.39930   0.41577   0.44312   0.46418
+     Eigenvalues ---    0.47872   0.48529   0.48895   0.54933   0.59506
+     Eigenvalues ---    1.116081000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.57168028D-04 EMin= 2.21242138D-03
+ Quartic linear search produced a step of  0.21902.
+ Iteration  1 RMS(Cart)=  0.03529855 RMS(Int)=  0.00077704
+ Iteration  2 RMS(Cart)=  0.00080509 RMS(Int)=  0.00007047
+ Iteration  3 RMS(Cart)=  0.00000050 RMS(Int)=  0.00007047
+ Iteration  1 RMS(Cart)=  0.00000947 RMS(Int)=  0.00000826
+ Iteration  2 RMS(Cart)=  0.00000541 RMS(Int)=  0.00000922
+ Iteration  3 RMS(Cart)=  0.00000309 RMS(Int)=  0.00001047
+ Iteration  4 RMS(Cart)=  0.00000177 RMS(Int)=  0.00001133
+ Iteration  5 RMS(Cart)=  0.00000101 RMS(Int)=  0.00001187
+ Iteration  6 RMS(Cart)=  0.00000058 RMS(Int)=  0.00001219
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84694   0.00447   0.00057   0.01058   0.01114   2.85808
+    R2        2.24305   0.00351   0.00013   0.00268   0.00281   2.24586
+    R3        2.50753   0.00336   0.00077   0.00641   0.00718   2.51471
+    R4        2.87980   0.00248  -0.00130   0.00784   0.00654   2.88634
+    R5        2.02805   0.00842  -0.00087   0.01477   0.01391   2.04195
+    R6        2.05492  -0.00099  -0.00031  -0.00347  -0.00378   2.05114
+    R7        2.04781  -0.00032   0.00029  -0.00050  -0.00021   2.04760
+    R8        2.05003  -0.00051  -0.00023  -0.00168  -0.00191   2.04812
+    R9        2.04427   0.00115   0.00039   0.00278   0.00317   2.04744
+   R10        1.79706   0.00193   0.00053   0.00330   0.00384   1.80090
+    A1        2.16569  -0.00095   0.00097  -0.00337  -0.00244   2.16326
+    A2        1.98271   0.00351  -0.00057   0.00891   0.00831   1.99101
+    A3        2.13477  -0.00256  -0.00040  -0.00546  -0.00590   2.12887
+    A4        2.01265   0.00433  -0.00322   0.01691   0.01361   2.02626
+    A5        1.83966  -0.00014   0.00173   0.01038   0.01201   1.85168
+    A6        1.86858  -0.00258   0.00065  -0.02259  -0.02190   1.84668
+    A7        1.94812  -0.00180   0.00067  -0.00161  -0.00114   1.94698
+    A8        1.93891  -0.00082  -0.00023  -0.00549  -0.00566   1.93325
+    A9        1.84532   0.00076   0.00081   0.00124   0.00211   1.84743
+   A10        1.93945   0.00087  -0.00114   0.00488   0.00359   1.94303
+   A11        1.93289  -0.00204  -0.00117  -0.01368  -0.01483   1.91806
+   A12        1.92491   0.00296   0.00234   0.02252   0.02480   1.94971
+   A13        1.89648  -0.00035   0.00028  -0.00995  -0.00974   1.88675
+   A14        1.87611  -0.00084  -0.00066   0.00209   0.00121   1.87732
+   A15        1.89237  -0.00064   0.00037  -0.00607  -0.00559   1.88678
+   A16        1.88094   0.00076   0.00138   0.00179   0.00317   1.88411
+    D1       -2.96137  -0.00045  -0.00004  -0.01612  -0.01621  -2.97758
+    D2       -0.80448  -0.00007   0.00005   0.00052   0.00065  -0.80383
+    D3        1.15471  -0.00036   0.00199  -0.00304  -0.00107   1.15364
+    D4        0.17453   0.00050   0.00000   0.00000   0.00000   0.17453
+    D5        2.33142   0.00088   0.00009   0.01664   0.01686   2.34828
+    D6       -1.99258   0.00058   0.00204   0.01308   0.01514  -1.97744
+    D7       -3.13555  -0.00066   0.00086  -0.01631  -0.01545   3.13218
+    D8        0.00046   0.00027   0.00091  -0.00050   0.00042   0.00088
+    D9        0.93393   0.00194   0.06102   0.01451   0.07557   1.00950
+   D10        3.04354   0.00070   0.05981  -0.00405   0.05579   3.09934
+   D11       -1.14481   0.00051   0.06105  -0.00580   0.05515  -1.08966
+   D12       -1.16459   0.00035   0.06056  -0.01044   0.05017  -1.11442
+   D13        0.94502  -0.00089   0.05935  -0.02900   0.03040   0.97542
+   D14        3.03985  -0.00107   0.06059  -0.03075   0.02975   3.06961
+   D15        3.06371   0.00108   0.05926  -0.00738   0.05193   3.11563
+   D16       -1.10986  -0.00015   0.05805  -0.02595   0.03215  -1.07771
+   D17        0.98497  -0.00034   0.05929  -0.02770   0.03151   1.01648
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.008424     0.000450     NO
+ RMS     Force            0.002192     0.000300     NO
+ Maximum Displacement     0.120194     0.001800     NO
+ RMS     Displacement     0.035408     0.001200     NO
+ Predicted change in Energy=-4.013401D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042888   -0.099569    0.025060
+      2          6           0       -1.462035   -0.090627   -0.125192
+      3          6           0       -2.135252    1.279009   -0.063700
+      4          8           0        0.722568   -1.056874   -0.159421
+      5          8           0        0.558001    1.068774    0.399852
+      6          1           0       -1.673014   -0.595175   -1.057135
+      7          1           0       -1.841094   -0.741227    0.656578
+      8          1           0       -1.744678    1.944612   -0.824288
+      9          1           0       -3.201889    1.173270   -0.224210
+     10          1           0       -1.985076    1.756627    0.897140
+     11          1           0        1.502082    0.962880    0.475317
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512431   0.000000
+     3  C    2.579273   1.527385   0.000000
+     4  O    1.188458   2.388995   3.692242   0.000000
+     5  O    1.330727   2.387556   2.740929   2.204144   0.000000
+     6  H    2.088322   1.080555   2.170978   2.599591   3.141491
+     7  H    2.088044   1.085417   2.164875   2.708847   3.016234
+     8  H    2.845252   2.170442   1.083545   3.941861   2.750989
+     9  H    3.494400   2.152750   1.083817   4.514323   3.812761
+    10  H    2.884202   2.175105   1.083459   4.045176   2.680984
+    11  H    1.860316   3.202573   3.690620   2.256090   0.952994
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.728118   0.000000
+     8  H    2.551445   3.068548   0.000000
+     9  H    2.481657   2.508555   1.754573   0.000000
+    10  H    3.073686   2.513538   1.748269   1.754528   0.000000
+    11  H    3.854501   3.756815   3.632385   4.760351   3.601144
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654136   -0.101143   -0.006117
+      2          6           0        0.704942   -0.760778   -0.078472
+      3          6           0        1.910290    0.166859    0.061286
+      4          8           0       -1.679040   -0.698798    0.063259
+      5          8           0       -0.614649    1.228586   -0.039263
+      6          1           0        0.705552   -1.529585    0.680826
+      7          1           0        0.729705   -1.283352   -1.029489
+      8          1           0        1.881045    0.712792    0.996793
+      9          1           0        2.826109   -0.412266    0.037821
+     10          1           0        1.951290    0.894297   -0.740609
+     11          1           0       -1.510766    1.550187    0.002504
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0060707           3.9602192           2.9463244
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0312141361 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.56D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999985   -0.004281   -0.001266   -0.003327 Ang=  -0.64 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522900.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843766696     A.U. after   12 cycles
+            NFock= 12  Conv=0.34D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000480780    0.000847756   -0.000355459
+      2        6           0.001602537    0.002189549    0.003035181
+      3        6           0.000583730    0.000257173   -0.000226250
+      4        8          -0.000182423   -0.000235055   -0.000067361
+      5        8          -0.000273455   -0.000498189    0.000155681
+      6        1          -0.000599004   -0.000797024   -0.002318872
+      7        1          -0.000490838   -0.000250116    0.000475614
+      8        1          -0.000257349   -0.000068232   -0.000447385
+      9        1          -0.000517556   -0.000358144   -0.000118080
+     10        1           0.000280899   -0.000771985   -0.000073363
+     11        1          -0.000627321   -0.000315733   -0.000059706
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003035181 RMS     0.000909681
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002489066 RMS     0.000571028
+ Search for a local minimum.
+ Step number  15 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points   14   15
+ DE= -4.01D-04 DEPred=-4.01D-04 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 1.56D-01 DXNew= 2.7941D+00 4.6799D-01
+ Trust test= 1.00D+00 RLast= 1.56D-01 DXMaxT set to 1.66D+00
+ ITU=  1  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00214   0.01767   0.02255   0.04508   0.05962
+     Eigenvalues ---    0.06521   0.06762   0.10585   0.13525   0.16020
+     Eigenvalues ---    0.16555   0.16810   0.18705   0.21624   0.26366
+     Eigenvalues ---    0.29723   0.39470   0.41303   0.44269   0.46410
+     Eigenvalues ---    0.47829   0.47975   0.48842   0.55954   0.58169
+     Eigenvalues ---    1.117651000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.22261200D-05 EMin= 2.14301259D-03
+ Quartic linear search produced a step of  0.05947.
+ Iteration  1 RMS(Cart)=  0.02154620 RMS(Int)=  0.00037221
+ Iteration  2 RMS(Cart)=  0.00038390 RMS(Int)=  0.00000469
+ Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000469
+ Iteration  1 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000074
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85808  -0.00063   0.00066  -0.00250  -0.00184   2.85625
+    R2        2.24586   0.00010   0.00017  -0.00003   0.00014   2.24600
+    R3        2.51471  -0.00104   0.00043  -0.00256  -0.00213   2.51258
+    R4        2.88634  -0.00092   0.00039  -0.00301  -0.00262   2.88372
+    R5        2.04195   0.00249   0.00083   0.00491   0.00574   2.04769
+    R6        2.05114   0.00066  -0.00022   0.00082   0.00059   2.05174
+    R7        2.04760   0.00018  -0.00001   0.00077   0.00076   2.04836
+    R8        2.04812   0.00056  -0.00011   0.00128   0.00116   2.04928
+    R9        2.04744  -0.00037   0.00019  -0.00088  -0.00069   2.04675
+   R10        1.80090  -0.00059   0.00023  -0.00131  -0.00109   1.79981
+    A1        2.16326  -0.00024  -0.00014  -0.00035  -0.00050   2.16276
+    A2        1.99101  -0.00018   0.00049  -0.00160  -0.00111   1.98990
+    A3        2.12887   0.00041  -0.00035   0.00196   0.00160   2.13047
+    A4        2.02626   0.00081   0.00081   0.00242   0.00322   2.02948
+    A5        1.85168  -0.00004   0.00071   0.00040   0.00111   1.85279
+    A6        1.84668  -0.00014  -0.00130   0.00275   0.00145   1.84813
+    A7        1.94698  -0.00066  -0.00007  -0.00424  -0.00433   1.94265
+    A8        1.93325  -0.00022  -0.00034  -0.00260  -0.00293   1.93032
+    A9        1.84743   0.00024   0.00013   0.00167   0.00179   1.84923
+   A10        1.94303   0.00024   0.00021   0.00163   0.00184   1.94488
+   A11        1.91806  -0.00034  -0.00088  -0.00276  -0.00365   1.91442
+   A12        1.94971  -0.00094   0.00147  -0.00731  -0.00584   1.94386
+   A13        1.88675   0.00002  -0.00058   0.00045  -0.00013   1.88662
+   A14        1.87732   0.00055   0.00007   0.00511   0.00517   1.88250
+   A15        1.88678   0.00053  -0.00033   0.00329   0.00295   1.88973
+   A16        1.88411  -0.00067   0.00019  -0.00440  -0.00421   1.87990
+    D1       -2.97758   0.00017  -0.00096  -0.00010  -0.00107  -2.97865
+    D2       -0.80383  -0.00017   0.00004  -0.00368  -0.00364  -0.80747
+    D3        1.15364   0.00003  -0.00006  -0.00046  -0.00053   1.15311
+    D4        0.17453   0.00044   0.00000   0.00000  -0.00000   0.17453
+    D5        2.34828   0.00010   0.00100  -0.00358  -0.00257   2.34571
+    D6       -1.97744   0.00030   0.00090  -0.00036   0.00054  -1.97690
+    D7        3.13218  -0.00021  -0.00092  -0.00431  -0.00523   3.12696
+    D8        0.00088   0.00006   0.00002  -0.00419  -0.00417  -0.00329
+    D9        1.00950   0.00010   0.00449   0.04234   0.04684   1.05633
+   D10        3.09934   0.00006   0.00332   0.04214   0.04546  -3.13839
+   D11       -1.08966  -0.00011   0.00328   0.03970   0.04298  -1.04668
+   D12       -1.11442   0.00008   0.00298   0.04343   0.04642  -1.06801
+   D13        0.97542   0.00004   0.00181   0.04323   0.04504   1.02046
+   D14        3.06961  -0.00013   0.00177   0.04079   0.04256   3.11217
+   D15        3.11563   0.00034   0.00309   0.04571   0.04879  -3.11876
+   D16       -1.07771   0.00029   0.00191   0.04551   0.04741  -1.03029
+   D17        1.01648   0.00012   0.00187   0.04306   0.04494   1.06141
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002489     0.000450     NO
+ RMS     Force            0.000568     0.000300     NO
+ Maximum Displacement     0.068358     0.001800     NO
+ RMS     Displacement     0.021552     0.001200     NO
+ Predicted change in Energy=-4.169133D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043950   -0.098465    0.027718
+      2          6           0       -1.459190   -0.086917   -0.130233
+      3          6           0       -2.134799    1.279889   -0.066471
+      4          8           0        0.722848   -1.056389   -0.156901
+      5          8           0        0.556752    1.067036    0.410439
+      6          1           0       -1.667532   -0.585662   -1.069390
+      7          1           0       -1.844746   -0.740210    0.646534
+      8          1           0       -1.776022    1.936058   -0.851109
+      9          1           0       -3.206137    1.163895   -0.188037
+     10          1           0       -1.951553    1.766890    0.883446
+     11          1           0        1.498928    0.955576    0.494004
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511460   0.000000
+     3  C    2.579860   1.525999   0.000000
+     4  O    1.188530   2.387860   3.692224   0.000000
+     5  O    1.329600   2.384944   2.741751   2.204177   0.000000
+     6  H    2.090496   1.083590   2.168978   2.601563   3.141456
+     7  H    2.088526   1.085732   2.161784   2.708877   3.014809
+     8  H    2.867738   2.170823   1.083945   3.959926   2.790796
+     9  H    3.493303   2.149348   1.084434   4.513042   3.811415
+    10  H    2.862490   2.169462   1.083093   4.025623   2.646720
+    11  H    1.856176   3.197957   3.690974   2.252550   0.952419
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731960   0.000000
+     8  H    2.533474   3.067584   0.000000
+     9  H    2.490991   2.485058   1.755315   0.000000
+    10  H    3.070624   2.520533   1.751602   1.756604   0.000000
+    11  H    3.853061   3.752215   3.673687   4.758804   3.565911
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654474   -0.100438   -0.005558
+      2          6           0        0.704646   -0.757706   -0.078377
+      3          6           0        1.910638    0.166867    0.060978
+      4          8           0       -1.678350   -0.700129    0.062661
+      5          8           0       -0.615419    1.228187   -0.038194
+      6          1           0        0.708537   -1.527544    0.684185
+      7          1           0        0.731670   -1.280013   -1.029839
+      8          1           0        1.909204    0.678444    1.016605
+      9          1           0        2.824903   -0.412015   -0.009807
+     10          1           0        1.923647    0.918908   -0.718353
+     11          1           0       -1.512673    1.545423   -0.000785
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0199113           3.9599308           2.9476511
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0842017603 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001844   -0.000660   -0.000247 Ang=  -0.23 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522915.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843798147     A.U. after   11 cycles
+            NFock= 11  Conv=0.35D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000522547    0.000196857   -0.000720758
+      2        6           0.000359579    0.000432807    0.000482792
+      3        6           0.000245484    0.000142923   -0.000012988
+      4        8           0.000104353   -0.000009364    0.000037300
+      5        8           0.000185693   -0.000328946    0.000338577
+      6        1          -0.000071642   -0.000359726   -0.000221881
+      7        1          -0.000127934   -0.000324383    0.000228764
+      8        1          -0.000037120   -0.000022269    0.000081881
+      9        1          -0.000116606    0.000084799   -0.000051980
+     10        1          -0.000251212   -0.000000112   -0.000199521
+     11        1           0.000231952    0.000187413    0.000037812
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000720758 RMS     0.000264838
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000407974 RMS     0.000184436
+ Search for a local minimum.
+ Step number  16 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points   14   15   16
+ DE= -3.15D-05 DEPred=-4.17D-05 R= 7.54D-01
+ TightC=F SS=  1.41D+00  RLast= 1.38D-01 DXNew= 2.7941D+00 4.1374D-01
+ Trust test= 7.54D-01 RLast= 1.38D-01 DXMaxT set to 1.66D+00
+ ITU=  1  1  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+     Eigenvalues ---    0.00285   0.01775   0.02254   0.04466   0.05897
+     Eigenvalues ---    0.06391   0.06798   0.10708   0.13551   0.16421
+     Eigenvalues ---    0.16522   0.16799   0.18875   0.21104   0.26234
+     Eigenvalues ---    0.29455   0.37048   0.41102   0.44720   0.46483
+     Eigenvalues ---    0.47324   0.47907   0.49190   0.56268   0.56588
+     Eigenvalues ---    1.117501000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    16   15
+ RFO step:  Lambda=-9.51991939D-06.
+ DidBck=T Rises=F RFO-DIIS coefs:    0.68992    0.31008
+ Iteration  1 RMS(Cart)=  0.00685735 RMS(Int)=  0.00003628
+ Iteration  2 RMS(Cart)=  0.00003750 RMS(Int)=  0.00000153
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000153
+ Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000037
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85625  -0.00003   0.00057  -0.00090  -0.00033   2.85592
+    R2        2.24600   0.00006  -0.00004   0.00020   0.00015   2.24615
+    R3        2.51258   0.00015   0.00066  -0.00052   0.00014   2.51272
+    R4        2.88372   0.00025   0.00081  -0.00012   0.00070   2.88442
+    R5        2.04769   0.00037  -0.00178   0.00277   0.00100   2.04868
+    R6        2.05174   0.00040  -0.00018   0.00071   0.00053   2.05226
+    R7        2.04836  -0.00009  -0.00023  -0.00000  -0.00024   2.04812
+    R8        2.04928   0.00011  -0.00036   0.00055   0.00019   2.04947
+    R9        2.04675  -0.00022   0.00021  -0.00054  -0.00033   2.04642
+   R10        1.79981   0.00021   0.00034  -0.00007   0.00026   1.80008
+    A1        2.16276  -0.00010   0.00016  -0.00062  -0.00046   2.16229
+    A2        1.98990   0.00041   0.00035   0.00068   0.00102   1.99092
+    A3        2.13047  -0.00031  -0.00050  -0.00007  -0.00056   2.12990
+    A4        2.02948   0.00028  -0.00100   0.00260   0.00160   2.03109
+    A5        1.85279  -0.00018  -0.00034  -0.00032  -0.00067   1.85212
+    A6        1.84813  -0.00008  -0.00045  -0.00026  -0.00071   1.84742
+    A7        1.94265  -0.00007   0.00134  -0.00080   0.00055   1.94320
+    A8        1.93032   0.00008   0.00091  -0.00077   0.00014   1.93046
+    A9        1.84923  -0.00006  -0.00056  -0.00068  -0.00123   1.84800
+   A10        1.94488  -0.00002  -0.00057   0.00072   0.00015   1.94502
+   A11        1.91442   0.00006   0.00113  -0.00117  -0.00003   1.91438
+   A12        1.94386   0.00026   0.00181  -0.00037   0.00144   1.94530
+   A13        1.88662  -0.00007   0.00004  -0.00077  -0.00073   1.88589
+   A14        1.88250  -0.00009  -0.00160   0.00165   0.00004   1.88254
+   A15        1.88973  -0.00017  -0.00091  -0.00005  -0.00096   1.88877
+   A16        1.87990   0.00038   0.00131   0.00028   0.00159   1.88149
+    D1       -2.97865   0.00012   0.00033  -0.00075  -0.00042  -2.97907
+    D2       -0.80747   0.00007   0.00113  -0.00026   0.00087  -0.80660
+    D3        1.15311  -0.00011   0.00016  -0.00127  -0.00111   1.15200
+    D4        0.17453   0.00032   0.00000   0.00000   0.00000   0.17453
+    D5        2.34571   0.00028   0.00080   0.00049   0.00129   2.34700
+    D6       -1.97690   0.00009  -0.00017  -0.00052  -0.00069  -1.97758
+    D7        3.12696  -0.00006   0.00162  -0.00053   0.00109   3.12805
+    D8       -0.00329   0.00013   0.00129   0.00021   0.00150  -0.00179
+    D9        1.05633  -0.00009  -0.01452   0.00102  -0.01350   1.04283
+   D10       -3.13839  -0.00014  -0.01410  -0.00025  -0.01435   3.13045
+   D11       -1.04668  -0.00014  -0.01333  -0.00132  -0.01465  -1.06133
+   D12       -1.06801   0.00000  -0.01439   0.00012  -0.01427  -1.08228
+   D13        1.02046  -0.00005  -0.01397  -0.00115  -0.01511   1.00535
+   D14        3.11217  -0.00006  -0.01320  -0.00222  -0.01542   3.09675
+   D15       -3.11876   0.00007  -0.01513   0.00196  -0.01317  -3.13193
+   D16       -1.03029   0.00002  -0.01470   0.00068  -0.01402  -1.04431
+   D17        1.06141   0.00001  -0.01393  -0.00038  -0.01432   1.04710
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000409     0.000450     YES
+ RMS     Force            0.000171     0.000300     YES
+ Maximum Displacement     0.024697     0.001800     NO
+ RMS     Displacement     0.006857     0.001200     NO
+ Predicted change in Energy=-4.770211D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.044359   -0.098531    0.027009
+      2          6           0       -1.458878   -0.086290   -0.128279
+      3          6           0       -2.135873    1.280296   -0.065659
+      4          8           0        0.721896   -1.057610   -0.157136
+      5          8           0        0.559829    1.066737    0.407100
+      6          1           0       -1.668656   -0.587812   -1.066244
+      7          1           0       -1.842791   -0.739062    0.650126
+      8          1           0       -1.769320    1.940042   -0.843500
+      9          1           0       -3.205825    1.164455   -0.199810
+     10          1           0       -1.964622    1.763897    0.888029
+     11          1           0        1.502383    0.955578    0.488364
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511286   0.000000
+     3  C    2.581310   1.526368   0.000000
+     4  O    1.188612   2.387482   3.693374   0.000000
+     5  O    1.329673   2.385641   2.745163   2.203969   0.000000
+     6  H    2.090220   1.084117   2.170090   2.600370   3.142359
+     7  H    2.088035   1.086010   2.162418   2.707538   3.015387
+     8  H    2.864088   2.171160   1.083819   3.957672   2.784169
+     9  H    3.494320   2.149721   1.084533   4.512913   3.815500
+    10  H    2.871584   2.170679   1.082920   4.033689   2.662739
+    11  H    1.857372   3.199189   3.694495   2.253610   0.952559
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731799   0.000000
+     8  H    2.539645   3.068211   0.000000
+     9  H    2.486772   2.490709   1.754827   0.000000
+    10  H    3.072021   2.517190   1.751389   1.755935   0.000000
+    11  H    3.854134   3.753421   3.667025   4.762818   3.582351
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654493   -0.100449   -0.005447
+      2          6           0        0.704979   -0.756591   -0.078233
+      3          6           0        1.912045    0.167245    0.060756
+      4          8           0       -1.677715   -0.701450    0.062467
+      5          8           0       -0.617829    1.228315   -0.038161
+      6          1           0        0.708348   -1.527412    0.684088
+      7          1           0        0.731392   -1.279469   -1.029715
+      8          1           0        1.904253    0.689112    1.010628
+      9          1           0        2.825683   -0.414384    0.004308
+     10          1           0        1.934718    0.910570   -0.726435
+     11          1           0       -1.515232    1.545433    0.000226
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0171911           3.9563113           2.9453430
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0439672224 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000498    0.000153   -0.000244 Ang=   0.07 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522915.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843802829     A.U. after    9 cycles
+            NFock=  9  Conv=0.90D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000029211    0.000167548   -0.000567859
+      2        6           0.000057675    0.000174986    0.000420208
+      3        6           0.000173520   -0.000044414   -0.000262554
+      4        8          -0.000032638    0.000025979   -0.000009251
+      5        8          -0.000046694   -0.000109770    0.000310107
+      6        1          -0.000002545   -0.000037805    0.000024636
+      7        1          -0.000122038   -0.000163959    0.000117524
+      8        1           0.000010526   -0.000003980    0.000013999
+      9        1          -0.000060093   -0.000002902    0.000005268
+     10        1          -0.000006434   -0.000014990   -0.000050991
+     11        1          -0.000000490    0.000009307   -0.000001089
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000567859 RMS     0.000159517
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000325435 RMS     0.000090161
+ Search for a local minimum.
+ Step number  17 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points   14   15   16   17
+ DE= -4.68D-06 DEPred=-4.77D-06 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 4.32D-02 DXNew= 2.7941D+00 1.2974D-01
+ Trust test= 9.82D-01 RLast= 4.32D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  1  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+     Eigenvalues ---    0.00294   0.01773   0.02251   0.04521   0.05723
+     Eigenvalues ---    0.06502   0.06800   0.10690   0.13487   0.16298
+     Eigenvalues ---    0.16550   0.16768   0.18746   0.21739   0.26087
+     Eigenvalues ---    0.29121   0.39090   0.41114   0.45016   0.46203
+     Eigenvalues ---    0.46940   0.47920   0.49382   0.54164   0.56105
+     Eigenvalues ---    1.118061000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    17   16   15
+ RFO step:  Lambda=-2.97332721D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.96404    0.03078    0.00518
+ Iteration  1 RMS(Cart)=  0.00039039 RMS(Int)=  0.00000008
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000004
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85592  -0.00008   0.00002  -0.00023  -0.00020   2.85571
+    R2        2.24615  -0.00004  -0.00001   0.00001  -0.00000   2.24615
+    R3        2.51272  -0.00002   0.00001  -0.00005  -0.00004   2.51268
+    R4        2.88442  -0.00012  -0.00001  -0.00026  -0.00028   2.88414
+    R5        2.04868  -0.00000  -0.00007   0.00006  -0.00001   2.04868
+    R6        2.05226   0.00023  -0.00002   0.00043   0.00041   2.05267
+    R7        2.04812  -0.00001   0.00000  -0.00002  -0.00002   2.04810
+    R8        2.04947   0.00006  -0.00001   0.00014   0.00013   2.04960
+    R9        2.04642  -0.00005   0.00002  -0.00014  -0.00013   2.04630
+   R10        1.80008  -0.00000  -0.00000   0.00000  -0.00000   1.80007
+    A1        2.16229  -0.00001   0.00002  -0.00003  -0.00001   2.16228
+    A2        1.99092  -0.00001  -0.00003   0.00003  -0.00000   1.99092
+    A3        2.12990   0.00002   0.00001   0.00000   0.00001   2.12992
+    A4        2.03109  -0.00010  -0.00007  -0.00025  -0.00033   2.03076
+    A5        1.85212   0.00002   0.00002  -0.00007  -0.00005   1.85206
+    A6        1.84742   0.00006   0.00002   0.00044   0.00046   1.84787
+    A7        1.94320  -0.00008   0.00000   0.00022   0.00022   1.94342
+    A8        1.93046   0.00014   0.00001   0.00013   0.00014   1.93060
+    A9        1.84800  -0.00004   0.00003  -0.00050  -0.00046   1.84753
+   A10        1.94502  -0.00001  -0.00001  -0.00008  -0.00009   1.94493
+   A11        1.91438   0.00001   0.00002   0.00009   0.00011   1.91450
+   A12        1.94530   0.00001  -0.00002   0.00007   0.00005   1.94535
+   A13        1.88589   0.00001   0.00003   0.00005   0.00008   1.88597
+   A14        1.88254  -0.00001  -0.00003  -0.00005  -0.00008   1.88246
+   A15        1.88877  -0.00001   0.00002  -0.00009  -0.00007   1.88870
+   A16        1.88149   0.00002  -0.00004   0.00020   0.00017   1.88165
+    D1       -2.97907   0.00014   0.00002   0.00028   0.00030  -2.97877
+    D2       -0.80660  -0.00001  -0.00001   0.00033   0.00032  -0.80628
+    D3        1.15200  -0.00002   0.00004  -0.00007  -0.00003   1.15198
+    D4        0.17453   0.00033  -0.00000   0.00000   0.00000   0.17453
+    D5        2.34700   0.00018  -0.00003   0.00006   0.00002   2.34702
+    D6       -1.97758   0.00016   0.00002  -0.00035  -0.00033  -1.97791
+    D7        3.12805  -0.00009  -0.00001   0.00035   0.00034   3.12839
+    D8       -0.00179   0.00009  -0.00003   0.00008   0.00005  -0.00174
+    D9        1.04283  -0.00008   0.00024  -0.00024   0.00000   1.04283
+   D10        3.13045  -0.00007   0.00028  -0.00016   0.00012   3.13057
+   D11       -1.06133  -0.00007   0.00030  -0.00017   0.00014  -1.06119
+   D12       -1.08228   0.00003   0.00027  -0.00013   0.00014  -1.08213
+   D13        1.00535   0.00004   0.00031  -0.00005   0.00026   1.00561
+   D14        3.09675   0.00004   0.00033  -0.00006   0.00028   3.09703
+   D15       -3.13193   0.00004   0.00022   0.00027   0.00049  -3.13144
+   D16       -1.04431   0.00005   0.00026   0.00035   0.00061  -1.04370
+   D17        1.04710   0.00005   0.00028   0.00034   0.00062   1.04772
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000226     0.000450     YES
+ RMS     Force            0.000049     0.000300     YES
+ Maximum Displacement     0.001030     0.001800     YES
+ RMS     Displacement     0.000390     0.001200     YES
+ Predicted change in Energy=-1.492038D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5113         -DE/DX =   -0.0001              !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3297         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5264         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0841         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0002              !
+ ! R7    R(3,8)                  1.0838         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0829         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.8903         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              114.0715         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0345         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.3727         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.1184         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              105.8493         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.3371         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              110.6069         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              105.8823         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4416         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.686          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4577         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0533         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8615         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2187         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8012         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -170.688          -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)            -46.2148         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             66.005          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)              9.9999         -DE/DX =    0.0003              !
+ ! D5    D(5,1,2,6)            134.4731         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)           -113.3072         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           179.2241         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.1023         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             59.7497         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            179.3616         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -60.8097         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -62.0098         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             57.6021         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           177.4308         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.4464         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.8344         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.9942         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02299818 RMS(Int)=  0.02012289
+ Iteration  2 RMS(Cart)=  0.00054305 RMS(Int)=  0.02011896
+ Iteration  3 RMS(Cart)=  0.00000137 RMS(Int)=  0.02011896
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011896
+ Iteration  1 RMS(Cart)=  0.01316525 RMS(Int)=  0.01149594
+ Iteration  2 RMS(Cart)=  0.00753516 RMS(Int)=  0.01282619
+ Iteration  3 RMS(Cart)=  0.00430996 RMS(Int)=  0.01456238
+ Iteration  4 RMS(Cart)=  0.00246441 RMS(Int)=  0.01577121
+ Iteration  5 RMS(Cart)=  0.00140889 RMS(Int)=  0.01651630
+ Iteration  6 RMS(Cart)=  0.00080538 RMS(Int)=  0.01695733
+ Iteration  7 RMS(Cart)=  0.00046036 RMS(Int)=  0.01721393
+ Iteration  8 RMS(Cart)=  0.00026314 RMS(Int)=  0.01736201
+ Iteration  9 RMS(Cart)=  0.00015041 RMS(Int)=  0.01744709
+ Iteration 10 RMS(Cart)=  0.00008597 RMS(Int)=  0.01749586
+ Iteration 11 RMS(Cart)=  0.00004914 RMS(Int)=  0.01752379
+ Iteration 12 RMS(Cart)=  0.00002809 RMS(Int)=  0.01753976
+ Iteration 13 RMS(Cart)=  0.00001605 RMS(Int)=  0.01754890
+ Iteration 14 RMS(Cart)=  0.00000918 RMS(Int)=  0.01755412
+ Iteration 15 RMS(Cart)=  0.00000524 RMS(Int)=  0.01755711
+ Iteration 16 RMS(Cart)=  0.00000300 RMS(Int)=  0.01755882
+ Iteration 17 RMS(Cart)=  0.00000171 RMS(Int)=  0.01755979
+ Iteration 18 RMS(Cart)=  0.00000098 RMS(Int)=  0.01756035
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.049135   -0.082589   -0.011584
+      2          6           0       -1.459734   -0.084895   -0.097689
+      3          6           0       -2.139148    1.281745   -0.082115
+      4          8           0        0.728004   -1.031172   -0.240298
+      5          8           0        0.559841    1.043303    0.479082
+      6          1           0       -1.709384   -0.564872   -1.037253
+      7          1           0       -1.797784   -0.761988    0.681670
+      8          1           0       -1.787416    1.908308   -0.893634
+      9          1           0       -3.210999    1.158233   -0.192981
+     10          1           0       -1.953096    1.806152    0.846955
+     11          1           0        1.503079    0.929476    0.547847
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511326   0.000000
+     3  C    2.579722   1.526287   0.000000
+     4  O    1.188689   2.387881   3.687163   0.000000
+     5  O    1.330115   2.384152   2.767010   2.202097   0.000000
+     6  H    2.092124   1.084197   2.122964   2.606422   3.167788
+     7  H    2.086455   1.086340   2.208335   2.702238   2.976325
+     8  H    2.848614   2.171120   1.083909   3.923611   2.853454
+     9  H    3.492996   2.149739   1.084625   4.506826   3.831986
+    10  H    2.883290   2.170673   1.082955   4.052262   2.651815
+    11  H    1.857738   3.197487   3.713053   2.250789   0.952566
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.732445   0.000000
+     8  H    2.478575   3.100350   0.000000
+     9  H    2.436541   2.539575   1.755026   0.000000
+    10  H    3.038320   2.578136   1.751439   1.756015   0.000000
+    11  H    3.881434   3.711421   3.723350   4.777414   3.578152
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.650282   -0.101671    0.020020
+      2          6           0        0.710536   -0.738946   -0.141717
+      3          6           0        1.914066    0.169292    0.095290
+      4          8           0       -1.665357   -0.715525    0.096102
+      5          8           0       -0.638266    1.225560   -0.066700
+      6          1           0        0.757638   -1.542490    0.584631
+      7          1           0        0.696646   -1.218828   -1.116219
+      8          1           0        1.894774    0.601255    1.089219
+      9          1           0        2.829543   -0.403720   -0.004558
+     10          1           0        1.943834    0.982230   -0.619578
+     11          1           0       -1.539371    1.529217   -0.010267
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9752672           3.9427660           2.9494983
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9739004385 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999964   -0.007613   -0.000886   -0.003675 Ang=  -0.97 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522901.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842593987     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000783631   -0.005265746    0.015236626
+      2        6           0.001237560    0.002137609   -0.016219272
+      3        6          -0.000765398   -0.000225405    0.008855203
+      4        8           0.000303223    0.001591733   -0.006004096
+      5        8          -0.000113550    0.002051465   -0.004180204
+      6        1           0.002138014   -0.004987270    0.001033389
+      7        1          -0.002017026    0.004616374    0.001711530
+      8        1           0.000639350   -0.001058367   -0.000269992
+      9        1           0.000043761    0.000139772   -0.000063584
+     10        1          -0.000618391    0.001044767   -0.000181803
+     11        1          -0.000063911   -0.000044931    0.000082202
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016219272 RMS     0.004706706
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006290130 RMS     0.002157215
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00294   0.01773   0.02255   0.04556   0.05714
+     Eigenvalues ---    0.06513   0.06800   0.10682   0.13512   0.16302
+     Eigenvalues ---    0.16544   0.16771   0.18726   0.21615   0.26043
+     Eigenvalues ---    0.29089   0.39103   0.41085   0.44992   0.46205
+     Eigenvalues ---    0.46940   0.47919   0.49350   0.54169   0.56094
+     Eigenvalues ---    1.118031000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.51539434D-03 EMin= 2.94317750D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03613614 RMS(Int)=  0.00138721
+ Iteration  2 RMS(Cart)=  0.00158394 RMS(Int)=  0.00047079
+ Iteration  3 RMS(Cart)=  0.00000189 RMS(Int)=  0.00047079
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00047079
+ Iteration  1 RMS(Cart)=  0.00000465 RMS(Int)=  0.00000400
+ Iteration  2 RMS(Cart)=  0.00000266 RMS(Int)=  0.00000447
+ Iteration  3 RMS(Cart)=  0.00000152 RMS(Int)=  0.00000507
+ Iteration  4 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000549
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85599  -0.00037   0.00000  -0.00187  -0.00187   2.85412
+    R2        2.24630   0.00006   0.00000  -0.00020  -0.00020   2.24609
+    R3        2.51355   0.00012   0.00000  -0.00019  -0.00019   2.51336
+    R4        2.88426   0.00031   0.00000   0.00107   0.00107   2.88533
+    R5        2.04883   0.00082   0.00000   0.00016   0.00016   2.04899
+    R6        2.05288  -0.00102   0.00000   0.00072   0.00072   2.05361
+    R7        2.04829  -0.00020   0.00000  -0.00048  -0.00048   2.04781
+    R8        2.04964  -0.00005   0.00000   0.00057   0.00057   2.05021
+    R9        2.04649   0.00024   0.00000  -0.00010  -0.00010   2.04639
+   R10        1.80009  -0.00005   0.00000   0.00043   0.00043   1.80052
+    A1        2.16277   0.00027   0.00000   0.00363   0.00266   2.16543
+    A2        1.98848  -0.00056   0.00000   0.00029  -0.00068   1.98779
+    A3        2.12607   0.00086   0.00000   0.00435   0.00338   2.12945
+    A4        2.02915  -0.00000   0.00000  -0.00123  -0.00222   2.02693
+    A5        1.85453  -0.00251   0.00000  -0.00263  -0.00350   1.85103
+    A6        1.84497   0.00256   0.00000   0.00486   0.00368   1.84866
+    A7        1.87836   0.00590   0.00000   0.06359   0.06384   1.94220
+    A8        1.99571  -0.00572   0.00000  -0.06275  -0.06261   1.93311
+    A9        1.84848  -0.00019   0.00000   0.00139   0.00246   1.85095
+   A10        1.94497  -0.00224   0.00000  -0.01383  -0.01381   1.93116
+   A11        1.91441   0.00019   0.00000   0.00686   0.00684   1.92125
+   A12        1.94536   0.00212   0.00000   0.00589   0.00587   1.95123
+   A13        1.88597   0.00057   0.00000  -0.00099  -0.00097   1.88500
+   A14        1.88246   0.00005   0.00000   0.00257   0.00258   1.88504
+   A15        1.88874  -0.00071   0.00000  -0.00046  -0.00050   1.88823
+   A16        1.88145  -0.00003   0.00000  -0.00012  -0.00012   1.88133
+    D1       -2.90713  -0.00078   0.00000   0.08063   0.08062  -2.82651
+    D2       -0.81790   0.00489   0.00000   0.15899   0.15884  -0.65906
+    D3        1.14122   0.00472   0.00000   0.16153   0.16171   1.30293
+    D4        0.34906  -0.00629   0.00000   0.00000   0.00000   0.34906
+    D5        2.43829  -0.00061   0.00000   0.07835   0.07822   2.51651
+    D6       -1.88577  -0.00078   0.00000   0.08090   0.08108  -1.80469
+    D7        3.07817   0.00258   0.00000   0.03386   0.03387   3.11204
+    D8        0.04847  -0.00275   0.00000  -0.04483  -0.04484   0.00363
+    D9        1.01005   0.00107   0.00000   0.02882   0.02873   1.03878
+   D10        3.09776   0.00049   0.00000   0.02331   0.02320   3.12096
+   D11       -1.09401   0.00108   0.00000   0.03101   0.03093  -1.06308
+   D12       -1.06626  -0.00008   0.00000  -0.01406  -0.01462  -1.08087
+   D13        1.02145  -0.00065   0.00000  -0.01957  -0.02015   1.00131
+   D14        3.11287  -0.00006   0.00000  -0.01187  -0.01241   3.10046
+   D15       -3.11441  -0.00043   0.00000  -0.02150  -0.02085  -3.13526
+   D16       -1.02670  -0.00101   0.00000  -0.02701  -0.02638  -1.05308
+   D17        1.06472  -0.00042   0.00000  -0.01931  -0.01864   1.04607
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004462     0.000450     NO
+ RMS     Force            0.001602     0.000300     NO
+ Maximum Displacement     0.136301     0.001800     NO
+ RMS     Displacement     0.036236     0.001200     NO
+ Predicted change in Energy=-1.367491D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046586   -0.086598   -0.003694
+      2          6           0       -1.459842   -0.087280   -0.112273
+      3          6           0       -2.136837    1.280975   -0.083370
+      4          8           0        0.736826   -1.003647   -0.312425
+      5          8           0        0.548868    1.031013    0.513601
+      6          1           0       -1.694467   -0.623208   -1.025179
+      7          1           0       -1.817158   -0.711108    0.702668
+      8          1           0       -1.783967    1.899235   -0.900406
+      9          1           0       -3.210701    1.167520   -0.188295
+     10          1           0       -1.941406    1.806821    0.842899
+     11          1           0        1.494597    0.927978    0.566475
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510336   0.000000
+     3  C    2.577584   1.526853   0.000000
+     4  O    1.188582   2.388544   3.678302   0.000000
+     5  O    1.330014   2.382691   2.762583   2.203971   0.000000
+     6  H    2.088695   1.084281   2.169933   2.562018   3.183841
+     7  H    2.088661   1.086723   2.165282   2.763844   2.944285
+     8  H    2.845795   2.161585   1.083656   3.889324   2.862752
+     9  H    3.495254   2.155413   1.084927   4.506922   3.826963
+    10  H    2.872954   2.175288   1.082904   4.050485   2.629026
+    11  H    1.857739   3.196898   3.705970   2.253410   0.952793
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734427   0.000000
+     8  H    2.527112   3.063469   0.000000
+     9  H    2.491194   2.503002   1.754445   0.000000
+    10  H    3.075018   2.524890   1.752838   1.755898   0.000000
+    11  H    3.887115   3.697685   3.720761   4.771466   3.557371
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651287   -0.102996   -0.007902
+      2          6           0        0.710724   -0.738618   -0.156314
+      3          6           0        1.909041    0.167187    0.117241
+      4          8           0       -1.661713   -0.715770    0.119661
+      5          8           0       -0.635774    1.225349   -0.072690
+      6          1           0        0.711967   -1.601761    0.499922
+      7          1           0        0.747780   -1.131055   -1.169026
+      8          1           0        1.873653    0.552401    1.129501
+      9          1           0        2.832020   -0.391529    0.003176
+     10          1           0        1.938562    1.010795   -0.561092
+     11          1           0       -1.534955    1.531077    0.003600
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9337813           3.9520803           2.9595608
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0290466588 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.62D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999977   -0.006665    0.001400   -0.000017 Ang=  -0.78 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843950158     A.U. after   11 cycles
+            NFock= 11  Conv=0.79D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000014229   -0.000578957    0.001479944
+      2        6          -0.000612505   -0.000687382   -0.000883543
+      3        6           0.000535225    0.000058276   -0.000524555
+      4        8          -0.000006706    0.000443792   -0.000786634
+      5        8           0.000291226    0.000074079   -0.000085414
+      6        1          -0.000139767    0.000146712    0.000716125
+      7        1          -0.000076359    0.000275581    0.000407048
+      8        1          -0.000434312    0.001177802   -0.000007662
+      9        1           0.000415381   -0.000542028   -0.000106545
+     10        1           0.000296621   -0.000454030   -0.000210766
+     11        1          -0.000283033    0.000086155    0.000002003
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001479944 RMS     0.000519713
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001919424 RMS     0.000451428
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.36D-03 DEPred=-1.37D-03 R= 9.92D-01
+ TightC=F SS=  1.41D+00  RLast= 2.94D-01 DXNew= 2.7941D+00 8.8303D-01
+ Trust test= 9.92D-01 RLast= 2.94D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00294   0.01774   0.02138   0.04460   0.05729
+     Eigenvalues ---    0.06531   0.06818   0.10681   0.13570   0.16345
+     Eigenvalues ---    0.16758   0.17322   0.18824   0.21814   0.26090
+     Eigenvalues ---    0.29121   0.39174   0.41115   0.45017   0.46203
+     Eigenvalues ---    0.46941   0.47943   0.49370   0.54181   0.56104
+     Eigenvalues ---    1.118091000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.32907024D-05 EMin= 2.94238172D-03
+ Quartic linear search produced a step of  0.08552.
+ Iteration  1 RMS(Cart)=  0.00703592 RMS(Int)=  0.00006668
+ Iteration  2 RMS(Cart)=  0.00004701 RMS(Int)=  0.00005171
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005171
+ Iteration  1 RMS(Cart)=  0.00000080 RMS(Int)=  0.00000069
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85412   0.00006  -0.00016   0.00058   0.00042   2.85455
+    R2        2.24609  -0.00014  -0.00002  -0.00020  -0.00022   2.24588
+    R3        2.51336   0.00011  -0.00002  -0.00009  -0.00010   2.51326
+    R4        2.88533  -0.00016   0.00009   0.00002   0.00011   2.88544
+    R5        2.04899  -0.00065   0.00001  -0.00226  -0.00225   2.04674
+    R6        2.05361   0.00017   0.00006   0.00073   0.00079   2.05440
+    R7        2.04781   0.00054  -0.00004   0.00109   0.00105   2.04886
+    R8        2.05021  -0.00034   0.00005  -0.00081  -0.00076   2.04945
+    R9        2.04639  -0.00035  -0.00001  -0.00098  -0.00099   2.04540
+   R10        1.80052  -0.00029   0.00004  -0.00100  -0.00096   1.79955
+    A1        2.16543   0.00010   0.00023   0.00093   0.00104   2.16647
+    A2        1.98779  -0.00015  -0.00006  -0.00048  -0.00066   1.98713
+    A3        2.12945   0.00007   0.00029  -0.00021  -0.00003   2.12942
+    A4        2.02693  -0.00043  -0.00019  -0.00146  -0.00175   2.02518
+    A5        1.85103   0.00037  -0.00030   0.00451   0.00413   1.85515
+    A6        1.84866   0.00014   0.00032  -0.00139  -0.00120   1.84746
+    A7        1.94220   0.00002   0.00546  -0.00003   0.00545   1.94765
+    A8        1.93311  -0.00005  -0.00535  -0.00221  -0.00756   1.92554
+    A9        1.85095   0.00000   0.00021   0.00093   0.00125   1.85219
+   A10        1.93116   0.00192  -0.00118   0.01478   0.01362   1.94478
+   A11        1.92125  -0.00101   0.00059  -0.00716  -0.00659   1.91466
+   A12        1.95123  -0.00081   0.00050  -0.00658  -0.00609   1.94514
+   A13        1.88500  -0.00030  -0.00008  -0.00090  -0.00097   1.88403
+   A14        1.88504  -0.00046   0.00022  -0.00209  -0.00185   1.88319
+   A15        1.88823   0.00066  -0.00004   0.00196   0.00187   1.89010
+   A16        1.88133   0.00010  -0.00001   0.00031   0.00030   1.88163
+    D1       -2.82651   0.00038   0.00690   0.00801   0.01491  -2.81160
+    D2       -0.65906   0.00041   0.01358   0.01054   0.02411  -0.63495
+    D3        1.30293   0.00063   0.01383   0.01292   0.02677   1.32970
+    D4        0.34906  -0.00012   0.00000   0.00000   0.00000   0.34906
+    D5        2.51651  -0.00009   0.00669   0.00253   0.00920   2.52571
+    D6       -1.80469   0.00013   0.00693   0.00491   0.01186  -1.79283
+    D7        3.11204   0.00025   0.00290   0.00416   0.00705   3.11909
+    D8        0.00363  -0.00024  -0.00384  -0.00369  -0.00753  -0.00389
+    D9        1.03878   0.00011   0.00246  -0.00354  -0.00109   1.03768
+   D10        3.12096   0.00031   0.00198   0.00010   0.00205   3.12301
+   D11       -1.06308  -0.00008   0.00265  -0.00660  -0.00395  -1.06703
+   D12       -1.08087  -0.00009  -0.00125  -0.00849  -0.00979  -1.09066
+   D13        1.00131   0.00011  -0.00172  -0.00485  -0.00664   0.99467
+   D14        3.10046  -0.00027  -0.00106  -0.01155  -0.01264   3.08781
+   D15       -3.13526  -0.00007  -0.00178  -0.00822  -0.00993   3.13799
+   D16       -1.05308   0.00013  -0.00226  -0.00458  -0.00679  -1.05987
+   D17        1.04607  -0.00026  -0.00159  -0.01128  -0.01279   1.03328
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001919     0.000450     NO
+ RMS     Force            0.000456     0.000300     NO
+ Maximum Displacement     0.020866     0.001800     NO
+ RMS     Displacement     0.007038     0.001200     NO
+ Predicted change in Energy=-4.512487D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046221   -0.088769   -0.001209
+      2          6           0       -1.460134   -0.088476   -0.113853
+      3          6           0       -2.133911    1.281474   -0.087082
+      4          8           0        0.738625   -1.000253   -0.320942
+      5          8           0        0.547038    1.028994    0.517038
+      6          1           0       -1.697142   -0.631571   -1.020473
+      7          1           0       -1.819515   -0.702184    0.708388
+      8          1           0       -1.785264    1.910277   -0.898605
+      9          1           0       -3.206771    1.163399   -0.193025
+     10          1           0       -1.939357    1.800122    0.842809
+     11          1           0        1.492708    0.928689    0.566954
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510561   0.000000
+     3  C    2.576416   1.526911   0.000000
+     4  O    1.188467   2.389302   3.675926   0.000000
+     5  O    1.329959   2.382331   2.759746   2.203805   0.000000
+     6  H    2.091136   1.083090   2.172954   2.560904   3.187124
+     7  H    2.088247   1.087140   2.160212   2.773526   2.938395
+     8  H    2.855844   2.171764   1.084212   3.895497   2.867114
+     9  H    3.490942   2.150395   1.084525   4.501544   3.822739
+    10  H    2.867542   2.170636   1.082379   4.045739   2.623533
+    11  H    1.857512   3.196466   3.701970   2.253401   0.952283
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734624   0.000000
+     8  H    2.546293   3.067336   0.000000
+     9  H    2.487080   2.493476   1.753953   0.000000
+    10  H    3.073047   2.508777   1.751685   1.756333   0.000000
+    11  H    3.889663   3.694667   3.722429   4.766314   3.551698
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651670   -0.103627   -0.012804
+      2          6           0        0.710809   -0.739419   -0.158453
+      3          6           0        1.906919    0.167375    0.121731
+      4          8           0       -1.661540   -0.714966    0.124607
+      5          8           0       -0.634657    1.224798   -0.074346
+      6          1           0        0.710587   -1.609552    0.486490
+      7          1           0        0.754423   -1.118240   -1.176522
+      8          1           0        1.879254    0.558493    1.132562
+      9          1           0        2.827047   -0.394918    0.006042
+     10          1           0        1.934481    1.007977   -0.559571
+     11          1           0       -1.532566    1.531615    0.006066
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9273296           3.9548726           2.9624400
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0530261826 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000271    0.000026    0.000071 Ang=  -0.03 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843993151     A.U. after   11 cycles
+            NFock= 11  Conv=0.79D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000048195    0.000292278   -0.001401105
+      2        6           0.000179797   -0.000113974    0.000978333
+      3        6          -0.000052193   -0.000090491   -0.000469116
+      4        8           0.000048996   -0.000115661    0.000088566
+      5        8          -0.000271885   -0.000068474    0.000682325
+      6        1           0.000007416    0.000009407   -0.000011324
+      7        1          -0.000167987    0.000109495    0.000042825
+      8        1           0.000090801   -0.000038505   -0.000045891
+      9        1          -0.000032972    0.000010265    0.000043455
+     10        1          -0.000016906    0.000007054    0.000060196
+     11        1           0.000263128   -0.000001394    0.000031736
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001401105 RMS     0.000347437
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000590864 RMS     0.000161249
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.30D-05 DEPred=-4.51D-05 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 5.36D-02 DXNew= 2.7941D+00 1.6089D-01
+ Trust test= 9.53D-01 RLast= 5.36D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01772   0.02128   0.04543   0.05738
+     Eigenvalues ---    0.06519   0.06810   0.10609   0.13487   0.16356
+     Eigenvalues ---    0.16766   0.17781   0.18975   0.21925   0.26138
+     Eigenvalues ---    0.29139   0.39140   0.41119   0.45036   0.46211
+     Eigenvalues ---    0.46978   0.47898   0.49328   0.54167   0.56242
+     Eigenvalues ---    1.118551000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.41854981D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00087   -0.00087
+ Iteration  1 RMS(Cart)=  0.00062938 RMS(Int)=  0.00000037
+ Iteration  2 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000036
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85455  -0.00005   0.00000  -0.00022  -0.00022   2.85432
+    R2        2.24588   0.00009  -0.00000  -0.00000  -0.00001   2.24587
+    R3        2.51326   0.00022  -0.00000   0.00036   0.00036   2.51362
+    R4        2.88544  -0.00010   0.00000  -0.00006  -0.00006   2.88539
+    R5        2.04674   0.00000  -0.00000   0.00004   0.00004   2.04678
+    R6        2.05440   0.00003   0.00000   0.00009   0.00009   2.05449
+    R7        2.04886   0.00004   0.00000   0.00012   0.00012   2.04898
+    R8        2.04945   0.00003  -0.00000   0.00008   0.00008   2.04953
+    R9        2.04540   0.00005  -0.00000   0.00013   0.00013   2.04552
+   R10        1.79955   0.00026  -0.00000   0.00051   0.00050   1.80006
+    A1        2.16647   0.00006   0.00000   0.00024   0.00025   2.16672
+    A2        1.98713  -0.00012  -0.00000  -0.00042  -0.00042   1.98671
+    A3        2.12942   0.00005  -0.00000   0.00015   0.00015   2.12957
+    A4        2.02518   0.00002  -0.00000   0.00008   0.00008   2.02526
+    A5        1.85515  -0.00002   0.00000   0.00011   0.00011   1.85527
+    A6        1.84746   0.00014  -0.00000   0.00089   0.00089   1.84834
+    A7        1.94765  -0.00019   0.00000   0.00016   0.00016   1.94782
+    A8        1.92554   0.00004  -0.00001  -0.00142  -0.00142   1.92412
+    A9        1.85219   0.00003   0.00000   0.00028   0.00028   1.85247
+   A10        1.94478  -0.00014   0.00001  -0.00059  -0.00057   1.94420
+   A11        1.91466   0.00005  -0.00001   0.00041   0.00040   1.91507
+   A12        1.94514   0.00001  -0.00001  -0.00018  -0.00018   1.94496
+   A13        1.88403   0.00006  -0.00000   0.00041   0.00041   1.88444
+   A14        1.88319   0.00006  -0.00000   0.00019   0.00019   1.88338
+   A15        1.89010  -0.00003   0.00000  -0.00023  -0.00023   1.88987
+   A16        1.88163   0.00006   0.00000   0.00025   0.00025   1.88188
+    D1       -2.81160   0.00013   0.00001  -0.00149  -0.00148  -2.81307
+    D2       -0.63495  -0.00012   0.00002  -0.00114  -0.00112  -0.63607
+    D3        1.32970  -0.00003   0.00002  -0.00039  -0.00037   1.32933
+    D4        0.34906   0.00059   0.00000   0.00000   0.00000   0.34906
+    D5        2.52571   0.00034   0.00001   0.00035   0.00036   2.52607
+    D6       -1.79283   0.00043   0.00001   0.00110   0.00111  -1.79172
+    D7        3.11909  -0.00023   0.00001  -0.00098  -0.00098   3.11811
+    D8       -0.00389   0.00022  -0.00001   0.00047   0.00047  -0.00343
+    D9        1.03768  -0.00015  -0.00000  -0.00099  -0.00099   1.03669
+   D10        3.12301  -0.00013   0.00000  -0.00058  -0.00057   3.12244
+   D11       -1.06703  -0.00013  -0.00000  -0.00070  -0.00071  -1.06774
+   D12       -1.09066   0.00002  -0.00001  -0.00133  -0.00134  -1.09200
+   D13        0.99467   0.00004  -0.00001  -0.00092  -0.00092   0.99374
+   D14        3.08781   0.00004  -0.00001  -0.00105  -0.00106   3.08675
+   D15        3.13799   0.00008  -0.00001  -0.00087  -0.00088   3.13711
+   D16       -1.05987   0.00010  -0.00001  -0.00045  -0.00046  -1.06032
+   D17        1.03328   0.00009  -0.00001  -0.00058  -0.00059   1.03269
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000263     0.000450     YES
+ RMS     Force            0.000085     0.000300     YES
+ Maximum Displacement     0.001611     0.001800     YES
+ RMS     Displacement     0.000629     0.001200     YES
+ Predicted change in Energy=-7.111564D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5106         -DE/DX =   -0.0001              !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.33           -DE/DX =    0.0002              !
+ ! R4    R(2,3)                  1.5269         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0831         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0871         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0842         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0824         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0003              !
+ ! A1    A(2,1,4)              124.1296         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.8543         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.0068         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              116.0341         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.2925         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              105.8514         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.5924         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              110.3255         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              106.1229         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4275         -DE/DX =   -0.0001              !
+ ! A11   A(2,3,9)              109.702          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4484         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9468         -DE/DX =    0.0001              !
+ ! A14   A(8,3,10)             107.8989         -DE/DX =    0.0001              !
+ ! A15   A(9,3,10)             108.2948         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8093         -DE/DX =    0.0001              !
+ ! D1    D(4,1,2,3)           -161.0925         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)            -36.3798         -DE/DX =   -0.0001              !
+ ! D3    D(4,1,2,7)             76.186          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             19.9998         -DE/DX =    0.0006              !
+ ! D5    D(5,1,2,6)            144.7125         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)           -102.7217         -DE/DX =    0.0004              !
+ ! D7    D(2,1,5,11)           178.7106         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.2231         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             59.4549         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.9354         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.1361         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -62.4904         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             56.9902         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           176.9186         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.7936         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.7258         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.2026         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02342494 RMS(Int)=  0.02011651
+ Iteration  2 RMS(Cart)=  0.00054363 RMS(Int)=  0.02011250
+ Iteration  3 RMS(Cart)=  0.00000148 RMS(Int)=  0.02011250
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011250
+ Iteration  1 RMS(Cart)=  0.01341717 RMS(Int)=  0.01148404
+ Iteration  2 RMS(Cart)=  0.00767813 RMS(Int)=  0.01281348
+ Iteration  3 RMS(Cart)=  0.00438951 RMS(Int)=  0.01454679
+ Iteration  4 RMS(Cart)=  0.00250824 RMS(Int)=  0.01575243
+ Iteration  5 RMS(Cart)=  0.00143290 RMS(Int)=  0.01649490
+ Iteration  6 RMS(Cart)=  0.00081848 RMS(Int)=  0.01693398
+ Iteration  7 RMS(Cart)=  0.00046749 RMS(Int)=  0.01718924
+ Iteration  8 RMS(Cart)=  0.00026700 RMS(Int)=  0.01733642
+ Iteration  9 RMS(Cart)=  0.00015249 RMS(Int)=  0.01742092
+ Iteration 10 RMS(Cart)=  0.00008709 RMS(Int)=  0.01746932
+ Iteration 11 RMS(Cart)=  0.00004974 RMS(Int)=  0.01749701
+ Iteration 12 RMS(Cart)=  0.00002841 RMS(Int)=  0.01751284
+ Iteration 13 RMS(Cart)=  0.00001622 RMS(Int)=  0.01752188
+ Iteration 14 RMS(Cart)=  0.00000927 RMS(Int)=  0.01752705
+ Iteration 15 RMS(Cart)=  0.00000529 RMS(Int)=  0.01753000
+ Iteration 16 RMS(Cart)=  0.00000302 RMS(Int)=  0.01753169
+ Iteration 17 RMS(Cart)=  0.00000173 RMS(Int)=  0.01753265
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01753320
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.051328   -0.065885   -0.037473
+      2          6           0       -1.458484   -0.082818   -0.082678
+      3          6           0       -2.141804    1.282536   -0.104327
+      4          8           0        0.740161   -0.964356   -0.399262
+      5          8           0        0.555310    0.995947    0.586294
+      6          1           0       -1.732263   -0.605855   -0.990842
+      7          1           0       -1.771193   -0.720776    0.740400
+      8          1           0       -1.808984    1.878187   -0.947117
+      9          1           0       -3.215313    1.153224   -0.189126
+     10          1           0       -1.937439    1.841645    0.799852
+     11          1           0        1.501180    0.889851    0.624279
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510584   0.000000
+     3  C    2.575371   1.526953   0.000000
+     4  O    1.188541   2.389849   3.666229   0.000000
+     5  O    1.330628   2.380467   2.798841   2.201880   0.000000
+     6  H    2.093245   1.083182   2.125948   2.567366   3.207198
+     7  H    2.086996   1.087306   2.205487   2.768584   2.895427
+     8  H    2.840358   2.171554   1.084373   3.857245   2.952895
+     9  H    3.490010   2.150716   1.084589   4.491556   3.852740
+    10  H    2.880101   2.170671   1.082546   4.059687   2.640949
+    11  H    1.858337   3.194603   3.735826   2.250526   0.952559
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.735488   0.000000
+     8  H    2.485612   3.098992   0.000000
+     9  H    2.436503   2.541924   1.754389   0.000000
+    10  H    3.039562   2.568496   1.752067   1.756406   0.000000
+    11  H    3.911637   3.649113   3.795166   4.793360   3.572232
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.645211   -0.105307    0.013320
+      2          6           0        0.719955   -0.707700   -0.221862
+      3          6           0        1.911527    0.169988    0.154176
+      4          8           0       -1.639859   -0.740444    0.154414
+      5          8           0       -0.670474    1.220469   -0.097364
+      6          1           0        0.766324   -1.606799    0.380428
+      7          1           0        0.722733   -1.036736   -1.258183
+      8          1           0        1.873156    0.463408    1.197391
+      9          1           0        2.834129   -0.377333   -0.005757
+     10          1           0        1.943353    1.071528   -0.444255
+     11          1           0       -1.574661    1.503844    0.000173
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8553211           3.9295639           2.9670015
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9038273051 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999932   -0.009710   -0.001240   -0.006407 Ang=  -1.34 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522930.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842857999     A.U. after   12 cycles
+            NFock= 12  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000310747   -0.007270242    0.014120020
+      2        6           0.000560361    0.001850735   -0.015459789
+      3        6          -0.000440489    0.000119671    0.008519900
+      4        8           0.000180419    0.002307364   -0.005811366
+      5        8          -0.000487855    0.002702535   -0.003675050
+      6        1           0.002357504   -0.004747174    0.001096371
+      7        1          -0.001858016    0.004875393    0.001471242
+      8        1           0.000608244   -0.001097465   -0.000260185
+      9        1           0.000081248    0.000178110    0.000002543
+     10        1          -0.000584247    0.001098644   -0.000052925
+     11        1          -0.000106421   -0.000017572    0.000049239
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015459789 RMS     0.004572556
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006209173 RMS     0.002155964
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01772   0.02136   0.04582   0.05729
+     Eigenvalues ---    0.06533   0.06810   0.10602   0.13494   0.16358
+     Eigenvalues ---    0.16771   0.17771   0.18978   0.21797   0.26088
+     Eigenvalues ---    0.29103   0.39153   0.41086   0.45010   0.46212
+     Eigenvalues ---    0.46977   0.47898   0.49299   0.54173   0.56231
+     Eigenvalues ---    1.118531000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.57486815D-03 EMin= 2.93279710D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03821695 RMS(Int)=  0.00153366
+ Iteration  2 RMS(Cart)=  0.00173867 RMS(Int)=  0.00052080
+ Iteration  3 RMS(Cart)=  0.00000210 RMS(Int)=  0.00052080
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00052080
+ Iteration  1 RMS(Cart)=  0.00001258 RMS(Int)=  0.00001050
+ Iteration  2 RMS(Cart)=  0.00000718 RMS(Int)=  0.00001172
+ Iteration  3 RMS(Cart)=  0.00000409 RMS(Int)=  0.00001330
+ Iteration  4 RMS(Cart)=  0.00000234 RMS(Int)=  0.00001440
+ Iteration  5 RMS(Cart)=  0.00000133 RMS(Int)=  0.00001508
+ Iteration  6 RMS(Cart)=  0.00000076 RMS(Int)=  0.00001548
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85459  -0.00061   0.00000  -0.00226  -0.00226   2.85233
+    R2        2.24602   0.00013   0.00000  -0.00054  -0.00054   2.24548
+    R3        2.51452   0.00022   0.00000   0.00142   0.00142   2.51594
+    R4        2.88552   0.00030   0.00000   0.00098   0.00098   2.88650
+    R5        2.04692   0.00078   0.00000  -0.00140  -0.00140   2.04552
+    R6        2.05471  -0.00121   0.00000   0.00099   0.00099   2.05570
+    R7        2.04917  -0.00021   0.00000   0.00103   0.00103   2.05020
+    R8        2.04958  -0.00010   0.00000  -0.00012  -0.00012   2.04945
+    R9        2.04572   0.00041   0.00000  -0.00013  -0.00013   2.04559
+   R10        1.80008  -0.00010   0.00000   0.00125   0.00125   1.80133
+    A1        2.16721   0.00060   0.00000   0.00700   0.00596   2.17318
+    A2        1.98399  -0.00115   0.00000  -0.00305  -0.00408   1.97991
+    A3        2.12518   0.00115   0.00000   0.00524   0.00420   2.12939
+    A4        2.02381  -0.00029   0.00000  -0.00448  -0.00554   2.01827
+    A5        1.85785  -0.00247   0.00000  -0.00133  -0.00212   1.85573
+    A6        1.84562   0.00260   0.00000   0.00831   0.00683   1.85245
+    A7        1.88260   0.00591   0.00000   0.06411   0.06445   1.94704
+    A8        1.98960  -0.00561   0.00000  -0.06891  -0.06877   1.92083
+    A9        1.85320  -0.00009   0.00000   0.00617   0.00734   1.86054
+   A10        1.94426  -0.00225   0.00000  -0.00213  -0.00213   1.94213
+   A11        1.91498   0.00025   0.00000   0.00147   0.00147   1.91645
+   A12        1.94496   0.00207   0.00000  -0.00081  -0.00081   1.94415
+   A13        1.88442   0.00057   0.00000  -0.00020  -0.00020   1.88423
+   A14        1.88337   0.00009   0.00000   0.00145   0.00145   1.88482
+   A15        1.88992  -0.00074   0.00000   0.00029   0.00029   1.89021
+   A16        1.88169  -0.00000   0.00000   0.00198   0.00198   1.88367
+    D1       -2.74149  -0.00072   0.00000   0.08336   0.08335  -2.65814
+    D2       -0.64773   0.00482   0.00000   0.16128   0.16115  -0.48659
+    D3        1.31840   0.00479   0.00000   0.17129   0.17152   1.48992
+    D4        0.52359  -0.00621   0.00000   0.00000   0.00000   0.52360
+    D5        2.61735  -0.00067   0.00000   0.07792   0.07779   2.69514
+    D6       -1.69970  -0.00069   0.00000   0.08793   0.08817  -1.61153
+    D7        3.06805   0.00260   0.00000   0.03730   0.03725   3.10530
+    D8        0.04661  -0.00270   0.00000  -0.04396  -0.04390   0.00271
+    D9        1.00421   0.00104   0.00000   0.02960   0.02938   1.03359
+   D10        3.08992   0.00048   0.00000   0.02897   0.02875   3.11866
+   D11       -1.10025   0.00105   0.00000   0.02978   0.02956  -1.07069
+   D12       -1.07608   0.00003   0.00000  -0.01311  -0.01367  -1.08975
+   D13        1.00962  -0.00052   0.00000  -0.01374  -0.01430   0.99532
+   D14        3.10264   0.00005   0.00000  -0.01293  -0.01349   3.08915
+   D15       -3.12934  -0.00047   0.00000  -0.02270  -0.02192   3.13193
+   D16       -1.04363  -0.00102   0.00000  -0.02333  -0.02255  -1.06618
+   D17        1.04939  -0.00046   0.00000  -0.02252  -0.02174   1.02764
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004418     0.000450     NO
+ RMS     Force            0.001618     0.000300     NO
+ Maximum Displacement     0.130174     0.001800     NO
+ RMS     Displacement     0.038424     0.001200     NO
+ Predicted change in Energy=-1.408996D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047829   -0.074591   -0.030953
+      2          6           0       -1.459966   -0.089390   -0.098690
+      3          6           0       -2.134616    1.280985   -0.108043
+      4          8           0        0.749829   -0.927828   -0.468147
+      5          8           0        0.538483    0.979003    0.618483
+      6          1           0       -1.719439   -0.666445   -0.976965
+      7          1           0       -1.795636   -0.664585    0.761452
+      8          1           0       -1.806067    1.875764   -0.953824
+      9          1           0       -3.209943    1.160667   -0.181441
+     10          1           0       -1.915487    1.835113    0.795661
+     11          1           0        1.487513    0.893007    0.642468
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509388   0.000000
+     3  C    2.570330   1.527472   0.000000
+     4  O    1.188258   2.392210   3.650829   0.000000
+     5  O    1.331378   2.376888   2.786484   2.204866   0.000000
+     6  H    2.090088   1.082444   2.172529   2.534660   3.217322
+     7  H    2.091498   1.087828   2.157817   2.839120   2.858310
+     8  H    2.844733   2.170915   1.084921   3.824737   2.961966
+     9  H    3.487347   2.152188   1.084524   4.485957   3.837131
+    10  H    2.860921   2.170502   1.082477   4.041654   2.605050
+    11  H    1.860761   3.194065   3.719357   2.256786   0.953220
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740087   0.000000
+     8  H    2.543789   3.065234   0.000000
+     9  H    2.488534   2.494165   1.754653   0.000000
+    10  H    3.072203   2.502804   1.753376   1.756480   0.000000
+    11  H    3.916503   3.635838   3.789674   4.776669   3.534324
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.647259   -0.108578   -0.015381
+      2          6           0        0.719779   -0.708734   -0.237356
+      3          6           0        1.901026    0.166070    0.178027
+      4          8           0       -1.635897   -0.738767    0.178045
+      5          8           0       -0.663139    1.219789   -0.103439
+      6          1           0        0.724187   -1.656996    0.284626
+      7          1           0        0.780553   -0.938063   -1.298998
+      8          1           0        1.854725    0.415051    1.232976
+      9          1           0        2.830752   -0.363131   -0.000154
+     10          1           0        1.923658    1.091398   -0.383232
+     11          1           0       -1.562863    1.511022    0.016186
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7925508           3.9477281           2.9856502
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0071633504 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999976   -0.006734    0.001497    0.000417 Ang=  -0.79 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844244184     A.U. after   12 cycles
+            NFock= 12  Conv=0.84D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000212333   -0.000256832    0.001650108
+      2        6          -0.000182097   -0.000327139   -0.000205635
+      3        6           0.000316232    0.000435836   -0.000308210
+      4        8          -0.000033925    0.000511038   -0.000829876
+      5        8           0.000699068   -0.000216507   -0.000126838
+      6        1          -0.000274719   -0.000184649    0.000176033
+      7        1           0.000281036    0.000190138   -0.000149996
+      8        1          -0.000185262   -0.000026714    0.000155995
+      9        1           0.000097193   -0.000053064   -0.000095283
+     10        1          -0.000043759   -0.000035975   -0.000153303
+     11        1          -0.000886100   -0.000036132   -0.000112995
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001650108 RMS     0.000429547
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000881789 RMS     0.000253147
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.39D-03 DEPred=-1.41D-03 R= 9.84D-01
+ TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.7941D+00 9.1581D-01
+ Trust test= 9.84D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01774   0.02164   0.04449   0.05759
+     Eigenvalues ---    0.06533   0.06801   0.10560   0.13709   0.16358
+     Eigenvalues ---    0.16758   0.17811   0.19039   0.22001   0.26172
+     Eigenvalues ---    0.29136   0.39132   0.41112   0.45042   0.46205
+     Eigenvalues ---    0.47001   0.47895   0.49313   0.54146   0.56253
+     Eigenvalues ---    1.118631000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.87791426D-05 EMin= 2.93341490D-03
+ Quartic linear search produced a step of  0.08196.
+ Iteration  1 RMS(Cart)=  0.00418173 RMS(Int)=  0.00005336
+ Iteration  2 RMS(Cart)=  0.00002784 RMS(Int)=  0.00004823
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004823
+ Iteration  1 RMS(Cart)=  0.00000102 RMS(Int)=  0.00000085
+ Iteration  2 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000095
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85233   0.00002  -0.00019   0.00036   0.00018   2.85251
+    R2        2.24548  -0.00008  -0.00004   0.00008   0.00003   2.24552
+    R3        2.51594  -0.00039   0.00012  -0.00061  -0.00050   2.51544
+    R4        2.88650   0.00021   0.00008   0.00037   0.00045   2.88695
+    R5        2.04552   0.00002  -0.00011  -0.00033  -0.00044   2.04508
+    R6        2.05570  -0.00031   0.00008  -0.00044  -0.00036   2.05534
+    R7        2.05020  -0.00019   0.00008  -0.00051  -0.00043   2.04978
+    R8        2.04945  -0.00008  -0.00001  -0.00022  -0.00023   2.04922
+    R9        2.04559  -0.00016  -0.00001  -0.00042  -0.00043   2.04516
+   R10        1.80133  -0.00088   0.00010  -0.00176  -0.00166   1.79967
+    A1        2.17318  -0.00008   0.00049  -0.00043  -0.00006   2.17312
+    A2        1.97991   0.00011  -0.00033   0.00112   0.00067   1.98057
+    A3        2.12939  -0.00002   0.00034  -0.00043  -0.00020   2.12919
+    A4        2.01827  -0.00035  -0.00045  -0.00140  -0.00194   2.01633
+    A5        1.85573   0.00035  -0.00017   0.00309   0.00285   1.85859
+    A6        1.85245  -0.00011   0.00056  -0.00135  -0.00092   1.85153
+    A7        1.94704  -0.00014   0.00528  -0.00254   0.00277   1.94981
+    A8        1.92083   0.00037  -0.00564   0.00312  -0.00251   1.91832
+    A9        1.86054  -0.00011   0.00060  -0.00089  -0.00019   1.86035
+   A10        1.94213   0.00019  -0.00017   0.00186   0.00169   1.94382
+   A11        1.91645  -0.00015   0.00012  -0.00146  -0.00134   1.91512
+   A12        1.94415   0.00007  -0.00007   0.00023   0.00017   1.94431
+   A13        1.88423  -0.00008  -0.00002  -0.00077  -0.00078   1.88344
+   A14        1.88482  -0.00009   0.00012  -0.00024  -0.00013   1.88469
+   A15        1.89021   0.00005   0.00002   0.00033   0.00035   1.89056
+   A16        1.88367  -0.00026   0.00016  -0.00158  -0.00142   1.88225
+    D1       -2.65814   0.00063   0.00683   0.00736   0.01420  -2.64394
+    D2       -0.48659   0.00048   0.01321   0.00551   0.01871  -0.46788
+    D3        1.48992   0.00047   0.01406   0.00527   0.01934   1.50926
+    D4        0.52360   0.00013   0.00000   0.00000   0.00000   0.52360
+    D5        2.69514  -0.00002   0.00638  -0.00185   0.00451   2.69966
+    D6       -1.61153  -0.00004   0.00723  -0.00210   0.00515  -1.60639
+    D7        3.10530   0.00026   0.00305   0.00470   0.00775   3.11305
+    D8        0.00271  -0.00023  -0.00360  -0.00246  -0.00605  -0.00334
+    D9        1.03359   0.00011   0.00241  -0.00184   0.00055   1.03414
+   D10        3.11866   0.00004   0.00236  -0.00257  -0.00023   3.11843
+   D11       -1.07069   0.00004   0.00242  -0.00297  -0.00056  -1.07126
+   D12       -1.08975   0.00002  -0.00112  -0.00289  -0.00405  -1.09380
+   D13        0.99532  -0.00006  -0.00117  -0.00361  -0.00483   0.99049
+   D14        3.08915  -0.00005  -0.00111  -0.00401  -0.00516   3.08398
+   D15        3.13193  -0.00000  -0.00180  -0.00219  -0.00392   3.12800
+   D16       -1.06618  -0.00007  -0.00185  -0.00292  -0.00470  -1.07089
+   D17        1.02764  -0.00007  -0.00178  -0.00332  -0.00503   1.02261
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000882     0.000450     NO
+ RMS     Force            0.000254     0.000300     YES
+ Maximum Displacement     0.014852     0.001800     NO
+ RMS     Displacement     0.004187     0.001200     NO
+ Predicted change in Energy=-1.751381D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047201   -0.075755   -0.027850
+      2          6           0       -1.460552   -0.090850   -0.098497
+      3          6           0       -2.132909    1.280912   -0.108782
+      4          8           0        0.750674   -0.922089   -0.476007
+      5          8           0        0.537121    0.977325    0.622430
+      6          1           0       -1.721242   -0.671134   -0.973991
+      7          1           0       -1.796938   -0.661788    0.763958
+      8          1           0       -1.803288    1.876376   -0.953373
+      9          1           0       -3.208003    1.161059   -0.184502
+     10          1           0       -1.915137    1.834229    0.795475
+     11          1           0        1.485574    0.893416    0.641139
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509482   0.000000
+     3  C    2.569041   1.527710   0.000000
+     4  O    1.188276   2.392277   3.647344   0.000000
+     5  O    1.331114   2.377273   2.784940   2.204528   0.000000
+     6  H    2.092140   1.082210   2.174520   2.534035   3.219655
+     7  H    2.090751   1.087637   2.156069   2.845275   2.855618
+     8  H    2.844595   2.172155   1.084694   3.818640   2.961243
+     9  H    3.485771   2.151338   1.084401   4.482811   3.835472
+    10  H    2.859488   2.170659   1.082250   4.039864   2.603420
+    11  H    1.858967   3.193039   3.715636   2.254806   0.952342
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.739621   0.000000
+     8  H    2.548914   3.064563   0.000000
+     9  H    2.488108   2.492680   1.753871   0.000000
+    10  H    3.073345   2.499013   1.752928   1.756421   0.000000
+    11  H    3.916648   3.634367   3.784877   4.773152   3.531825
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.647285   -0.108914   -0.020404
+      2          6           0        0.720261   -0.708905   -0.240325
+      3          6           0        1.898938    0.166727    0.181441
+      4          8           0       -1.634179   -0.738919    0.182408
+      5          8           0       -0.663439    1.219422   -0.104830
+      6          1           0        0.724378   -1.660929    0.274274
+      7          1           0        0.784874   -0.930163   -1.303256
+      8          1           0        1.850484    0.413382    1.236607
+      9          1           0        2.829210   -0.361789    0.004832
+     10          1           0        1.922577    1.093140   -0.377545
+     11          1           0       -1.562067    1.508888    0.020195
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7806317           3.9514631           2.9892553
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0375968586 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.63D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000418    0.000141   -0.000232 Ang=  -0.06 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844262131     A.U. after   11 cycles
+            NFock= 11  Conv=0.48D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000014962    0.000488810   -0.000946541
+      2        6           0.000077352   -0.000190167    0.001221136
+      3        6           0.000023466    0.000163158   -0.000598824
+      4        8           0.000043154    0.000041547   -0.000041195
+      5        8          -0.000207489   -0.000437203    0.000491470
+      6        1          -0.000049577   -0.000015648   -0.000043933
+      7        1           0.000025908   -0.000005911   -0.000052717
+      8        1          -0.000011490   -0.000046361   -0.000001643
+      9        1          -0.000038167    0.000028214   -0.000026937
+     10        1          -0.000002136   -0.000028202   -0.000018532
+     11        1           0.000124017    0.000001762    0.000017716
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001221136 RMS     0.000328699
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000695830 RMS     0.000168613
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.79D-05 DEPred=-1.75D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.52D-02 DXNew= 2.7941D+00 1.0555D-01
+ Trust test= 1.02D+00 RLast= 3.52D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01774   0.02195   0.04290   0.05758
+     Eigenvalues ---    0.06528   0.06789   0.10551   0.13556   0.16395
+     Eigenvalues ---    0.16816   0.17901   0.19017   0.21838   0.26330
+     Eigenvalues ---    0.29164   0.39133   0.41103   0.45109   0.46269
+     Eigenvalues ---    0.47038   0.47924   0.49629   0.53991   0.56141
+     Eigenvalues ---    1.118641000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.10023836D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03203   -0.03203
+ Iteration  1 RMS(Cart)=  0.00049977 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000031
+ Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000023
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85251  -0.00005   0.00001  -0.00010  -0.00009   2.85241
+    R2        2.24552   0.00001   0.00000   0.00000   0.00000   2.24552
+    R3        2.51544  -0.00013  -0.00002  -0.00021  -0.00022   2.51522
+    R4        2.88695   0.00012   0.00001   0.00031   0.00032   2.88727
+    R5        2.04508   0.00006  -0.00001   0.00018   0.00017   2.04525
+    R6        2.05534  -0.00005  -0.00001  -0.00008  -0.00009   2.05525
+    R7        2.04978  -0.00003  -0.00001  -0.00005  -0.00006   2.04971
+    R8        2.04922   0.00004  -0.00001   0.00008   0.00008   2.04930
+    R9        2.04516  -0.00003  -0.00001  -0.00003  -0.00004   2.04511
+   R10        1.79967   0.00012  -0.00005   0.00033   0.00028   1.79994
+    A1        2.17312   0.00009  -0.00000   0.00035   0.00035   2.17347
+    A2        1.98057  -0.00008   0.00002  -0.00028  -0.00026   1.98032
+    A3        2.12919  -0.00001  -0.00001  -0.00006  -0.00007   2.12912
+    A4        2.01633  -0.00006  -0.00006  -0.00026  -0.00032   2.01601
+    A5        1.85859   0.00006   0.00009   0.00009   0.00018   1.85877
+    A6        1.85153  -0.00001  -0.00003   0.00024   0.00021   1.85174
+    A7        1.94981  -0.00029   0.00009  -0.00034  -0.00025   1.94956
+    A8        1.91832   0.00032  -0.00008   0.00042   0.00034   1.91866
+    A9        1.86035  -0.00002  -0.00001  -0.00013  -0.00013   1.86021
+   A10        1.94382  -0.00005   0.00005  -0.00040  -0.00034   1.94348
+   A11        1.91512   0.00005  -0.00004   0.00034   0.00029   1.91541
+   A12        1.94431  -0.00001   0.00001  -0.00004  -0.00003   1.94428
+   A13        1.88344  -0.00002  -0.00003  -0.00015  -0.00018   1.88327
+   A14        1.88469   0.00003  -0.00000   0.00018   0.00017   1.88487
+   A15        1.89056  -0.00001   0.00001   0.00008   0.00009   1.89065
+   A16        1.88225   0.00003  -0.00005   0.00030   0.00025   1.88250
+    D1       -2.64394   0.00033   0.00045   0.00053   0.00099  -2.64295
+    D2       -0.46788  -0.00003   0.00060  -0.00002   0.00058  -0.46730
+    D3        1.50926  -0.00003   0.00062  -0.00002   0.00060   1.50986
+    D4        0.52360   0.00070   0.00000   0.00000   0.00000   0.52360
+    D5        2.69966   0.00033   0.00014  -0.00055  -0.00040   2.69925
+    D6       -1.60639   0.00033   0.00016  -0.00055  -0.00038  -1.60677
+    D7        3.11305  -0.00018   0.00025  -0.00003   0.00022   3.11327
+    D8       -0.00334   0.00017  -0.00019  -0.00055  -0.00074  -0.00408
+    D9        1.03414  -0.00012   0.00002  -0.00030  -0.00029   1.03385
+   D10        3.11843  -0.00014  -0.00001  -0.00053  -0.00054   3.11790
+   D11       -1.07126  -0.00012  -0.00002  -0.00023  -0.00025  -1.07151
+   D12       -1.09380   0.00007  -0.00013   0.00005  -0.00008  -1.09388
+   D13        0.99049   0.00005  -0.00015  -0.00017  -0.00033   0.99016
+   D14        3.08398   0.00007  -0.00017   0.00012  -0.00004   3.08394
+   D15        3.12800   0.00007  -0.00013   0.00015   0.00002   3.12803
+   D16       -1.07089   0.00005  -0.00015  -0.00008  -0.00023  -1.07111
+   D17        1.02261   0.00007  -0.00016   0.00022   0.00006   1.02267
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000126     0.000450     YES
+ RMS     Force            0.000048     0.000300     YES
+ Maximum Displacement     0.001310     0.001800     YES
+ RMS     Displacement     0.000500     0.001200     YES
+ Predicted change in Energy=-2.065645D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5095         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1883         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3311         -DE/DX =   -0.0001              !
+ ! R4    R(2,3)                  1.5277         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0822         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0876         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0847         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0822         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0001              !
+ ! A1    A(2,1,4)              124.5107         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.4786         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              121.9936         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              115.5272         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.4892         -DE/DX =    0.0001              !
+ ! A6    A(1,2,7)              106.085          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.7159         -DE/DX =   -0.0003              !
+ ! A8    A(3,2,7)              109.9117         -DE/DX =    0.0003              !
+ ! A9    A(6,2,7)              106.59           -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.3726         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7282         -DE/DX =    0.0001              !
+ ! A12   A(2,3,10)             111.4009         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9134         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9849         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3212         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8449         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -151.4866         -DE/DX =    0.0003              !
+ ! D2    D(4,1,2,6)            -26.8075         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             86.4744         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             29.9999         -DE/DX =    0.0007              !
+ ! D5    D(5,1,2,6)            154.679          -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)            -92.0391         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)           178.3646         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.1912         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             59.2517         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.6731         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.3786         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -62.6704         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             56.751          -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           176.6993         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.2215         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -61.3572         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            58.5911         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02409525 RMS(Int)=  0.02010585
+ Iteration  2 RMS(Cart)=  0.00054679 RMS(Int)=  0.02010170
+ Iteration  3 RMS(Cart)=  0.00000158 RMS(Int)=  0.02010170
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02010170
+ Iteration  1 RMS(Cart)=  0.01379220 RMS(Int)=  0.01146544
+ Iteration  2 RMS(Cart)=  0.00788535 RMS(Int)=  0.01279313
+ Iteration  3 RMS(Cart)=  0.00450322 RMS(Int)=  0.01452197
+ Iteration  4 RMS(Cart)=  0.00257039 RMS(Int)=  0.01572295
+ Iteration  5 RMS(Cart)=  0.00146676 RMS(Int)=  0.01646163
+ Iteration  6 RMS(Cart)=  0.00083688 RMS(Int)=  0.01689795
+ Iteration  7 RMS(Cart)=  0.00047746 RMS(Int)=  0.01715131
+ Iteration  8 RMS(Cart)=  0.00027239 RMS(Int)=  0.01729722
+ Iteration  9 RMS(Cart)=  0.00015539 RMS(Int)=  0.01738089
+ Iteration 10 RMS(Cart)=  0.00008865 RMS(Int)=  0.01742877
+ Iteration 11 RMS(Cart)=  0.00005057 RMS(Int)=  0.01745612
+ Iteration 12 RMS(Cart)=  0.00002885 RMS(Int)=  0.01747174
+ Iteration 13 RMS(Cart)=  0.00001646 RMS(Int)=  0.01748065
+ Iteration 14 RMS(Cart)=  0.00000939 RMS(Int)=  0.01748574
+ Iteration 15 RMS(Cart)=  0.00000536 RMS(Int)=  0.01748864
+ Iteration 16 RMS(Cart)=  0.00000306 RMS(Int)=  0.01749030
+ Iteration 17 RMS(Cart)=  0.00000174 RMS(Int)=  0.01749125
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01749178
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.052084   -0.046414   -0.059089
+      2          6           0       -1.457063   -0.081226   -0.065874
+      3          6           0       -2.144664    1.281911   -0.126998
+      4          8           0        0.747721   -0.875986   -0.549073
+      5          8           0        0.552914    0.934509    0.689140
+      6          1           0       -1.750347   -0.642265   -0.943778
+      7          1           0       -1.746093   -0.678617    0.795928
+      8          1           0       -1.831751    1.843371   -1.000804
+      9          1           0       -3.219294    1.147862   -0.184144
+     10          1           0       -1.921933    1.876219    0.749713
+     11          1           0        1.500926    0.842336    0.694978
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509563   0.000000
+     3  C    2.568027   1.527965   0.000000
+     4  O    1.188354   2.392947   3.633257   0.000000
+     5  O    1.331499   2.375241   2.839665   2.202048   0.000000
+     6  H    2.094389   1.082357   2.127221   2.539834   3.233828
+     7  H    2.089061   1.087712   2.203253   2.840262   2.810518
+     8  H    2.829655   2.172226   1.084753   3.775267   3.060812
+     9  H    3.484802   2.151768   1.084464   4.468371   3.877846
+    10  H    2.871832   2.170917   1.082329   4.048275   2.648651
+    11  H    1.859473   3.190855   3.762871   2.251136   0.952500
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740091   0.000000
+     8  H    2.487623   3.097743   0.000000
+     9  H    2.437089   2.543007   1.753837   0.000000
+    10  H    3.039756   2.561297   1.753147   1.756627   0.000000
+    11  H    3.931963   3.587007   3.870979   4.811099   3.576013
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.638508   -0.110669    0.004771
+      2          6           0        0.732278   -0.662012   -0.304661
+      3          6           0        1.905829    0.169211    0.211597
+      4          8           0       -1.602482   -0.775402    0.207427
+      5          8           0       -0.714254    1.212841   -0.119612
+      6          1           0        0.785729   -1.638467    0.159207
+      7          1           0        0.752451   -0.826804   -1.379628
+      8          1           0        1.849557    0.307508    1.286025
+      9          1           0        2.838926   -0.336612   -0.010972
+     10          1           0        1.930350    1.147569   -0.250625
+     11          1           0       -1.620723    1.468112    0.023236
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.6896348           3.9163945           2.9943595
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8374146385 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999871   -0.013099   -0.001788   -0.009110 Ang=  -1.84 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843123069     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000302431   -0.009173348    0.013147158
+      2        6          -0.000014112    0.001695796   -0.014833492
+      3        6          -0.000207293    0.000474925    0.008329892
+      4        8           0.000009308    0.003067280   -0.005549682
+      5        8          -0.000847567    0.003239421   -0.003318345
+      6        1           0.002564761   -0.004579344    0.001123593
+      7        1          -0.001787059    0.005021015    0.001217211
+      8        1           0.000576043   -0.001160423   -0.000218109
+      9        1           0.000062697    0.000242691    0.000054765
+     10        1          -0.000545092    0.001159084    0.000043648
+     11        1          -0.000114116    0.000012904    0.000003361
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014833492 RMS     0.004520085
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006349107 RMS     0.002192444
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01774   0.02198   0.04329   0.05746
+     Eigenvalues ---    0.06542   0.06788   0.10545   0.13561   0.16398
+     Eigenvalues ---    0.16821   0.17888   0.19021   0.21723   0.26276
+     Eigenvalues ---    0.29126   0.39148   0.41072   0.45083   0.46269
+     Eigenvalues ---    0.47032   0.47923   0.49604   0.53995   0.56133
+     Eigenvalues ---    1.118611000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.56269264D-03 EMin= 2.93156807D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03890411 RMS(Int)=  0.00160193
+ Iteration  2 RMS(Cart)=  0.00180802 RMS(Int)=  0.00050732
+ Iteration  3 RMS(Cart)=  0.00000232 RMS(Int)=  0.00050732
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050732
+ Iteration  1 RMS(Cart)=  0.00001790 RMS(Int)=  0.00001443
+ Iteration  2 RMS(Cart)=  0.00001020 RMS(Int)=  0.00001610
+ Iteration  3 RMS(Cart)=  0.00000581 RMS(Int)=  0.00001827
+ Iteration  4 RMS(Cart)=  0.00000331 RMS(Int)=  0.00001978
+ Iteration  5 RMS(Cart)=  0.00000189 RMS(Int)=  0.00002070
+ Iteration  6 RMS(Cart)=  0.00000107 RMS(Int)=  0.00002125
+ Iteration  7 RMS(Cart)=  0.00000061 RMS(Int)=  0.00002157
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85266  -0.00070   0.00000  -0.00241  -0.00241   2.85026
+    R2        2.24566   0.00015   0.00000  -0.00055  -0.00055   2.24512
+    R3        2.51617   0.00017   0.00000  -0.00041  -0.00041   2.51576
+    R4        2.88743   0.00036   0.00000   0.00344   0.00344   2.89088
+    R5        2.04536   0.00077   0.00000   0.00012   0.00012   2.04547
+    R6        2.05548  -0.00132   0.00000  -0.00058  -0.00058   2.05490
+    R7        2.04989  -0.00026   0.00000   0.00009   0.00009   2.04997
+    R8        2.04934  -0.00010   0.00000   0.00014   0.00014   2.04949
+    R9        2.04530   0.00056   0.00000  -0.00022  -0.00022   2.04508
+   R10        1.79996  -0.00011   0.00000   0.00162   0.00162   1.80158
+    A1        2.17398   0.00081   0.00000   0.00995   0.00865   2.18263
+    A2        1.97746  -0.00153   0.00000  -0.00440  -0.00570   1.97177
+    A3        2.12445   0.00135   0.00000   0.00511   0.00380   2.12826
+    A4        2.01473  -0.00044   0.00000  -0.00916  -0.00999   2.00473
+    A5        1.86136  -0.00248   0.00000  -0.00158  -0.00203   1.85933
+    A6        1.84913   0.00261   0.00000   0.00957   0.00821   1.85734
+    A7        1.88394   0.00599   0.00000   0.05923   0.05958   1.94352
+    A8        1.98459  -0.00560   0.00000  -0.06147  -0.06140   1.92319
+    A9        1.86080  -0.00003   0.00000   0.00690   0.00785   1.86865
+   A10        1.94354  -0.00228   0.00000  -0.00419  -0.00419   1.93935
+   A11        1.91534   0.00035   0.00000   0.00289   0.00289   1.91822
+   A12        1.94427   0.00202   0.00000  -0.00020  -0.00020   1.94408
+   A13        1.88324   0.00055   0.00000  -0.00175  -0.00174   1.88149
+   A14        1.88486   0.00012   0.00000   0.00250   0.00250   1.88737
+   A15        1.89071  -0.00078   0.00000   0.00079   0.00079   1.89150
+   A16        1.88233   0.00001   0.00000   0.00289   0.00289   1.88522
+    D1       -2.57146  -0.00072   0.00000   0.09337   0.09340  -2.47806
+    D2       -0.47908   0.00482   0.00000   0.16169   0.16162  -0.31746
+    D3        1.49872   0.00487   0.00000   0.17311   0.17333   1.67205
+    D4        0.69813  -0.00635   0.00000   0.00000   0.00000   0.69813
+    D5        2.79050  -0.00081   0.00000   0.06832   0.06823   2.85873
+    D6       -1.51488  -0.00076   0.00000   0.07974   0.07994  -1.43494
+    D7        3.06343   0.00271   0.00000   0.04485   0.04470   3.10813
+    D8        0.04573  -0.00271   0.00000  -0.04596  -0.04582  -0.00009
+    D9        1.00186   0.00101   0.00000   0.02993   0.02964   1.03150
+   D10        3.08586   0.00048   0.00000   0.02698   0.02670   3.11255
+   D11       -1.10354   0.00103   0.00000   0.02975   0.02947  -1.07407
+   D12       -1.07811   0.00012   0.00000  -0.00520  -0.00560  -1.08371
+   D13        1.00589  -0.00041   0.00000  -0.00815  -0.00855   0.99734
+   D14        3.09968   0.00014   0.00000  -0.00538  -0.00578   3.09391
+   D15       -3.13873  -0.00050   0.00000  -0.01656  -0.01588   3.12858
+   D16       -1.05473  -0.00103   0.00000  -0.01951  -0.01883  -1.07356
+   D17        1.03906  -0.00048   0.00000  -0.01674  -0.01606   1.02300
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004476     0.000450     NO
+ RMS     Force            0.001639     0.000300     NO
+ Maximum Displacement     0.125671     0.001800     NO
+ RMS     Displacement     0.039241     0.001200     NO
+ Predicted change in Energy=-1.398941D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046883   -0.059024   -0.051055
+      2          6           0       -1.460787   -0.092798   -0.078106
+      3          6           0       -2.134078    1.279902   -0.129306
+      4          8           0        0.756867   -0.826316   -0.615575
+      5          8           0        0.531123    0.913134    0.718840
+      6          1           0       -1.740021   -0.700769   -0.929005
+      7          1           0       -1.772220   -0.630532    0.814250
+      8          1           0       -1.823432    1.835031   -1.008009
+      9          1           0       -3.211133    1.161416   -0.175595
+     10          1           0       -1.893108    1.870516    0.744929
+     11          1           0        1.482406    0.851141    0.708633
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508290   0.000000
+     3  C    2.560358   1.529787   0.000000
+     4  O    1.188065   2.396854   3.609733   0.000000
+     5  O    1.331284   2.369541   2.820845   2.203930   0.000000
+     6  H    2.091807   1.082418   2.172063   2.519613   3.237000
+     7  H    2.093922   1.087404   2.161249   2.911875   2.774418
+     8  H    2.828654   2.170889   1.084799   3.727562   3.061998
+     9  H    3.481328   2.155520   1.084541   4.459785   3.855663
+    10  H    2.849610   2.172301   1.082210   4.018239   2.606560
+    11  H    1.861787   3.189414   3.736968   2.256944   0.953355
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744966   0.000000
+     8  H    2.538402   3.066309   0.000000
+     9  H    2.489885   2.502267   1.752822   0.000000
+    10  H    3.071969   2.504927   1.754681   1.757094   0.000000
+    11  H    3.933740   3.577583   3.852721   4.786171   3.526263
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641089   -0.115273   -0.027766
+      2          6           0        0.732619   -0.662752   -0.324634
+      3          6           0        1.890066    0.164755    0.237324
+      4          8           0       -1.595881   -0.772439    0.233009
+      5          8           0       -0.704313    1.210877   -0.125982
+      6          1           0        0.749894   -1.675246    0.057710
+      7          1           0        0.809656   -0.729118   -1.407274
+      8          1           0        1.820593    0.251609    1.316406
+      9          1           0        2.834390   -0.314566    0.003377
+     10          1           0        1.901223    1.162793   -0.180974
+     11          1           0       -1.603769    1.476646    0.044994
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.6064692           3.9436905           3.0239442
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0153990038 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.66D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999976   -0.006755    0.001773    0.000408 Ang=  -0.80 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522986.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844524992     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000372054   -0.000240374    0.000786207
+      2        6          -0.000306179   -0.000501033   -0.001182611
+      3        6           0.000245694   -0.000266148   -0.000014976
+      4        8          -0.000312792    0.000126592   -0.000740059
+      5        8           0.001174574    0.000477653    0.000627329
+      6        1          -0.000049193   -0.000065975    0.000480130
+      7        1          -0.000179979    0.000540722    0.000135262
+      8        1           0.000028445    0.000149121   -0.000000691
+      9        1           0.000197418   -0.000194870    0.000102665
+     10        1          -0.000038390    0.000018975   -0.000040271
+     11        1          -0.001131652   -0.000044663   -0.000152983
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001182611 RMS     0.000472016
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001124650 RMS     0.000302191
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.40D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.02D-01 DXNew= 2.7941D+00 9.0616D-01
+ Trust test= 1.00D+00 RLast= 3.02D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01776   0.02171   0.04295   0.05777
+     Eigenvalues ---    0.06547   0.06788   0.10506   0.13528   0.16407
+     Eigenvalues ---    0.16805   0.17933   0.18929   0.21856   0.26461
+     Eigenvalues ---    0.29172   0.39174   0.41108   0.45138   0.46262
+     Eigenvalues ---    0.47055   0.47922   0.49616   0.54006   0.56137
+     Eigenvalues ---    1.118621000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.66468389D-05 EMin= 2.93208208D-03
+ Quartic linear search produced a step of  0.10255.
+ Iteration  1 RMS(Cart)=  0.00467417 RMS(Int)=  0.00006397
+ Iteration  2 RMS(Cart)=  0.00002934 RMS(Int)=  0.00005961
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005961
+ Iteration  1 RMS(Cart)=  0.00000165 RMS(Int)=  0.00000132
+ Iteration  2 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000148
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85026   0.00012  -0.00025   0.00047   0.00022   2.85047
+    R2        2.24512   0.00008  -0.00006   0.00013   0.00007   2.24519
+    R3        2.51576   0.00061  -0.00004   0.00109   0.00105   2.51681
+    R4        2.89088  -0.00046   0.00035  -0.00096  -0.00061   2.89027
+    R5        2.04547  -0.00033   0.00001  -0.00140  -0.00138   2.04409
+    R6        2.05490  -0.00010  -0.00006   0.00005  -0.00001   2.05489
+    R7        2.04997   0.00009   0.00001   0.00022   0.00022   2.05020
+    R8        2.04949  -0.00018   0.00001  -0.00037  -0.00036   2.04913
+    R9        2.04508  -0.00003  -0.00002  -0.00029  -0.00031   2.04477
+   R10        1.80158  -0.00112   0.00017  -0.00242  -0.00225   1.79933
+    A1        2.18263  -0.00063   0.00089  -0.00270  -0.00197   2.18066
+    A2        1.97177   0.00026  -0.00058   0.00190   0.00117   1.97294
+    A3        2.12826   0.00039   0.00039   0.00084   0.00108   2.12934
+    A4        2.00473  -0.00032  -0.00102  -0.00101  -0.00214   2.00259
+    A5        1.85933   0.00020  -0.00021   0.00381   0.00355   1.86288
+    A6        1.85734   0.00027   0.00084  -0.00017   0.00051   1.85784
+    A7        1.94352   0.00014   0.00611  -0.00102   0.00513   1.94865
+    A8        1.92319  -0.00025  -0.00630  -0.00178  -0.00808   1.91511
+    A9        1.86865   0.00001   0.00080   0.00043   0.00134   1.86999
+   A10        1.93935   0.00020  -0.00043   0.00272   0.00230   1.94164
+   A11        1.91822  -0.00035   0.00030  -0.00238  -0.00209   1.91614
+   A12        1.94408   0.00008  -0.00002  -0.00050  -0.00052   1.94355
+   A13        1.88149   0.00011  -0.00018   0.00088   0.00070   1.88219
+   A14        1.88737  -0.00011   0.00026  -0.00052  -0.00026   1.88711
+   A15        1.89150   0.00007   0.00008  -0.00019  -0.00011   1.89138
+   A16        1.88522  -0.00035   0.00030  -0.00244  -0.00215   1.88308
+    D1       -2.47806   0.00024   0.00958   0.00144   0.01101  -2.46705
+    D2       -0.31746   0.00035   0.01658   0.00233   0.01889  -0.29857
+    D3        1.67205   0.00057   0.01778   0.00448   0.02228   1.69433
+    D4        0.69813  -0.00004   0.00000   0.00000  -0.00000   0.69813
+    D5        2.85873   0.00008   0.00700   0.00090   0.00788   2.86661
+    D6       -1.43494   0.00030   0.00820   0.00304   0.01126  -1.42368
+    D7        3.10813   0.00017   0.00458   0.00329   0.00787   3.11600
+    D8       -0.00009  -0.00007  -0.00470   0.00199  -0.00271  -0.00279
+    D9        1.03150   0.00007   0.00304  -0.00002   0.00299   1.03449
+   D10        3.11255   0.00011   0.00274   0.00126   0.00396   3.11652
+   D11       -1.07407   0.00002   0.00302  -0.00088   0.00211  -1.07196
+   D12       -1.08371  -0.00006  -0.00057  -0.00353  -0.00415  -1.08786
+   D13        0.99734  -0.00002  -0.00088  -0.00225  -0.00318   0.99417
+   D14        3.09391  -0.00012  -0.00059  -0.00440  -0.00503   3.08887
+   D15        3.12858   0.00001  -0.00163  -0.00227  -0.00382   3.12475
+   D16       -1.07356   0.00005  -0.00193  -0.00100  -0.00285  -1.07641
+   D17        1.02300  -0.00005  -0.00165  -0.00314  -0.00471   1.01830
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001125     0.000450     NO
+ RMS     Force            0.000306     0.000300     NO
+ Maximum Displacement     0.013284     0.001800     NO
+ RMS     Displacement     0.004682     0.001200     NO
+ Predicted change in Energy=-2.076311D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046607   -0.059776   -0.049092
+      2          6           0       -1.461084   -0.094407   -0.080052
+      3          6           0       -2.131988    1.279132   -0.130489
+      4          8           0        0.756669   -0.820355   -0.622605
+      5          8           0        0.529947    0.911260    0.723740
+      6          1           0       -1.741249   -0.706708   -0.926597
+      7          1           0       -1.775347   -0.623716    0.816335
+      8          1           0       -1.821914    1.836165   -1.008335
+      9          1           0       -3.208852    1.160221   -0.175713
+     10          1           0       -1.890416    1.868056    0.744517
+     11          1           0        1.480127    0.851828    0.708289
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508406   0.000000
+     3  C    2.558433   1.529466   0.000000
+     4  O    1.188102   2.395787   3.604770   0.000000
+     5  O    1.331840   2.371002   2.819740   2.205117   0.000000
+     6  H    2.094030   1.081685   2.174863   2.518913   3.240334
+     7  H    2.094399   1.087401   2.155110   2.918959   2.771120
+     8  H    2.829507   2.172329   1.084918   3.722228   3.063785
+     9  H    3.478856   2.153587   1.084352   4.455082   3.853520
+    10  H    2.845771   2.171520   1.082046   4.012934   2.602699
+    11  H    1.860007   3.188661   3.732762   2.256295   0.952162
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745240   0.000000
+     8  H    2.545466   3.063104   0.000000
+     9  H    2.490605   2.494299   1.753214   0.000000
+    10  H    3.073155   2.495461   1.754480   1.756738   0.000000
+    11  H    3.934355   3.575893   3.849570   4.781536   3.520595
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641144   -0.115457   -0.031657
+      2          6           0        0.733140   -0.662767   -0.326758
+      3          6           0        1.887241    0.165177    0.240538
+      4          8           0       -1.592960   -0.774265    0.235935
+      5          8           0       -0.705304    1.211423   -0.126902
+      6          1           0        0.750287   -1.678478    0.044833
+      7          1           0        0.817272   -0.716164   -1.409584
+      8          1           0        1.817830    0.248609    1.320013
+      9          1           0        2.831985   -0.311731    0.004237
+     10          1           0        1.896538    1.164467   -0.174378
+     11          1           0       -1.603217    1.474321    0.049875
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5825771           3.9498435           3.0279251
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0367456523 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000822    0.000160   -0.000448 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523013.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844544987     A.U. after   11 cycles
+            NFock= 11  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000122565    0.000424524   -0.000985050
+      2        6           0.000004557    0.000011862    0.001152090
+      3        6          -0.000000836   -0.000112942   -0.000717848
+      4        8           0.000062283    0.000083738    0.000028619
+      5        8          -0.000184339   -0.000447731    0.000443266
+      6        1           0.000014662   -0.000004574   -0.000020394
+      7        1          -0.000045514   -0.000031726   -0.000002285
+      8        1          -0.000011216    0.000043116    0.000005449
+      9        1           0.000015883    0.000003737    0.000020254
+     10        1           0.000012704    0.000013187    0.000045629
+     11        1           0.000254380    0.000016809    0.000030269
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001152090 RMS     0.000327455
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000658772 RMS     0.000161827
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.00D-05 DEPred=-2.08D-05 R= 9.63D-01
+ TightC=F SS=  1.41D+00  RLast= 3.87D-02 DXNew= 2.7941D+00 1.1621D-01
+ Trust test= 9.63D-01 RLast= 3.87D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01776   0.02165   0.04247   0.05785
+     Eigenvalues ---    0.06542   0.06787   0.10496   0.13494   0.16458
+     Eigenvalues ---    0.16847   0.17906   0.18999   0.21841   0.26636
+     Eigenvalues ---    0.29382   0.39221   0.41122   0.45144   0.46256
+     Eigenvalues ---    0.47121   0.47936   0.50551   0.53994   0.56452
+     Eigenvalues ---    1.118961000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.29984550D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99356    0.00644
+ Iteration  1 RMS(Cart)=  0.00026211 RMS(Int)=  0.00000012
+ Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000039
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85047   0.00000  -0.00000  -0.00003  -0.00003   2.85044
+    R2        2.24519  -0.00003  -0.00000  -0.00002  -0.00002   2.24517
+    R3        2.51681  -0.00001  -0.00001  -0.00001  -0.00002   2.51680
+    R4        2.89027  -0.00003   0.00000  -0.00007  -0.00007   2.89020
+    R5        2.04409   0.00001   0.00001   0.00010   0.00011   2.04420
+    R6        2.05489   0.00003   0.00000   0.00003   0.00003   2.05492
+    R7        2.05020   0.00001  -0.00000   0.00004   0.00004   2.05024
+    R8        2.04913  -0.00002   0.00000  -0.00005  -0.00005   2.04908
+    R9        2.04477   0.00005   0.00000   0.00011   0.00011   2.04488
+   R10        1.79933   0.00025   0.00001   0.00044   0.00045   1.79978
+    A1        2.18066   0.00011   0.00001   0.00041   0.00042   2.18108
+    A2        1.97294   0.00000  -0.00001  -0.00011  -0.00011   1.97282
+    A3        2.12934  -0.00012  -0.00001  -0.00029  -0.00030   2.12905
+    A4        2.00259   0.00004   0.00001   0.00006   0.00007   2.00266
+    A5        1.86288  -0.00002  -0.00002  -0.00039  -0.00042   1.86246
+    A6        1.85784   0.00001  -0.00000   0.00052   0.00052   1.85836
+    A7        1.94865  -0.00026  -0.00003  -0.00011  -0.00014   1.94851
+    A8        1.91511   0.00024   0.00005   0.00005   0.00010   1.91521
+    A9        1.86999  -0.00001  -0.00001  -0.00011  -0.00012   1.86987
+   A10        1.94164   0.00007  -0.00001   0.00048   0.00046   1.94210
+   A11        1.91614  -0.00000   0.00001  -0.00009  -0.00008   1.91606
+   A12        1.94355  -0.00004   0.00000  -0.00024  -0.00024   1.94331
+   A13        1.88219  -0.00001  -0.00000   0.00006   0.00006   1.88225
+   A14        1.88711  -0.00002   0.00000  -0.00009  -0.00008   1.88702
+   A15        1.89138   0.00000   0.00000  -0.00012  -0.00012   1.89127
+   A16        1.88308   0.00008   0.00001   0.00037   0.00038   1.88346
+    D1       -2.46705   0.00029  -0.00007   0.00074   0.00067  -2.46638
+    D2       -0.29857  -0.00003  -0.00012   0.00034   0.00022  -0.29835
+    D3        1.69433  -0.00004  -0.00014   0.00027   0.00013   1.69446
+    D4        0.69813   0.00066   0.00000   0.00000   0.00000   0.69813
+    D5        2.86661   0.00033  -0.00005  -0.00040  -0.00045   2.86616
+    D6       -1.42368   0.00032  -0.00007  -0.00047  -0.00054  -1.42422
+    D7        3.11600  -0.00018  -0.00005   0.00014   0.00009   3.11609
+    D8       -0.00279   0.00017   0.00002  -0.00059  -0.00057  -0.00336
+    D9        1.03449  -0.00015  -0.00002  -0.00033  -0.00035   1.03414
+   D10        3.11652  -0.00013  -0.00003  -0.00002  -0.00004   3.11648
+   D11       -1.07196  -0.00015  -0.00001  -0.00038  -0.00040  -1.07236
+   D12       -1.08786   0.00006   0.00003   0.00024   0.00026  -1.08760
+   D13        0.99417   0.00008   0.00002   0.00055   0.00057   0.99474
+   D14        3.08887   0.00006   0.00003   0.00019   0.00022   3.08909
+   D15        3.12475   0.00007   0.00002   0.00041   0.00044   3.12519
+   D16       -1.07641   0.00009   0.00002   0.00073   0.00075  -1.07566
+   D17        1.01830   0.00007   0.00003   0.00036   0.00039   1.01869
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000252     0.000450     YES
+ RMS     Force            0.000053     0.000300     YES
+ Maximum Displacement     0.001111     0.001800     YES
+ RMS     Displacement     0.000262     0.001200     YES
+ Predicted change in Energy=-2.172655D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5084         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1881         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3318         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5295         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0817         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0874         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0849         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.082          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9522         -DE/DX =    0.0003              !
+ ! A1    A(2,1,4)              124.9427         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.0409         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0023         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              114.7402         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.7349         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.4467         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.6497         -DE/DX =   -0.0003              !
+ ! A8    A(3,2,7)              109.7278         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              107.1424         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.2479         -DE/DX =    0.0001              !
+ ! A11   A(2,3,9)              109.7866         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.3573         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.8417         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.1232         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3683         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8924         -DE/DX =    0.0001              !
+ ! D1    D(4,1,2,3)           -141.3515         -DE/DX =    0.0003              !
+ ! D2    D(4,1,2,6)            -17.1065         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             97.0778         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             39.9998         -DE/DX =    0.0007              !
+ ! D5    D(5,1,2,6)            164.2448         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)            -81.5708         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)           178.5338         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.16           -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             59.2721         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.5633         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.4189         -DE/DX =   -0.0002              !
+ ! D12   D(6,2,3,8)            -62.3297         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             56.9616         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           176.9794         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.0352         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -61.6736         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            58.3442         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02493920 RMS(Int)=  0.02009277
+ Iteration  2 RMS(Cart)=  0.00055428 RMS(Int)=  0.02008842
+ Iteration  3 RMS(Cart)=  0.00000167 RMS(Int)=  0.02008842
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02008842
+ Iteration  1 RMS(Cart)=  0.01425030 RMS(Int)=  0.01144257
+ Iteration  2 RMS(Cart)=  0.00813382 RMS(Int)=  0.01276815
+ Iteration  3 RMS(Cart)=  0.00463797 RMS(Int)=  0.01449154
+ Iteration  4 RMS(Cart)=  0.00264344 RMS(Int)=  0.01568688
+ Iteration  5 RMS(Cart)=  0.00150633 RMS(Int)=  0.01642102
+ Iteration  6 RMS(Cart)=  0.00085827 RMS(Int)=  0.01685405
+ Iteration  7 RMS(Cart)=  0.00048900 RMS(Int)=  0.01710514
+ Iteration  8 RMS(Cart)=  0.00027860 RMS(Int)=  0.01724955
+ Iteration  9 RMS(Cart)=  0.00015872 RMS(Int)=  0.01733225
+ Iteration 10 RMS(Cart)=  0.00009043 RMS(Int)=  0.01737950
+ Iteration 11 RMS(Cart)=  0.00005152 RMS(Int)=  0.01740646
+ Iteration 12 RMS(Cart)=  0.00002935 RMS(Int)=  0.01742184
+ Iteration 13 RMS(Cart)=  0.00001672 RMS(Int)=  0.01743060
+ Iteration 14 RMS(Cart)=  0.00000953 RMS(Int)=  0.01743560
+ Iteration 15 RMS(Cart)=  0.00000543 RMS(Int)=  0.01743844
+ Iteration 16 RMS(Cart)=  0.00000309 RMS(Int)=  0.01744007
+ Iteration 17 RMS(Cart)=  0.00000176 RMS(Int)=  0.01744099
+ Iteration 18 RMS(Cart)=  0.00000100 RMS(Int)=  0.01744152
+ Iteration 19 RMS(Cart)=  0.00000057 RMS(Int)=  0.01744182
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.051446   -0.024401   -0.075301
+      2          6           0       -1.455744   -0.080429   -0.046528
+      3          6           0       -2.147487    1.279810   -0.149955
+      4          8           0        0.749351   -0.765918   -0.687529
+      5          8           0        0.553411    0.859432    0.786130
+      6          1           0       -1.763801   -0.674444   -0.896538
+      7          1           0       -1.723979   -0.637242    0.848319
+      8          1           0       -1.854131    1.803005   -1.054106
+      9          1           0       -3.222817    1.143330   -0.179119
+     10          1           0       -1.906550    1.909590    0.696507
+     11          1           0        1.502803    0.788966    0.758120
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508506   0.000000
+     3  C    2.557704   1.529528   0.000000
+     4  O    1.188167   2.396502   3.586873   0.000000
+     5  O    1.332363   2.369253   2.889259   2.202686   0.000000
+     6  H    2.095737   1.081791   2.126902   2.523487   3.248633
+     7  H    2.093032   1.087539   2.202498   2.914232   2.725876
+     8  H    2.815794   2.172844   1.085025   3.675848   3.173807
+     9  H    3.477812   2.153535   1.084349   4.436420   3.907966
+    10  H    2.858279   2.171521   1.082206   4.015932   2.676242
+    11  H    1.860804   3.186896   3.793434   2.252832   0.952416
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745708   0.000000
+     8  H    2.484097   3.096928   0.000000
+     9  H    2.438795   2.544127   1.753304   0.000000
+    10  H    3.038980   2.557877   1.754638   1.756825   0.000000
+    11  H    3.943370   3.529068   3.947334   4.830681   3.589329
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.630271   -0.116997   -0.006539
+      2          6           0        0.746780   -0.598439   -0.390641
+      3          6           0        1.896997    0.165722    0.267018
+      4          8           0       -1.551179   -0.821954    0.251734
+      5          8           0       -0.770651    1.202249   -0.129323
+      6          1           0        0.815447   -1.632447   -0.080183
+      7          1           0        0.782705   -0.586564   -1.477521
+      8          1           0        1.825267    0.130550    1.349098
+      9          1           0        2.843715   -0.279686   -0.017849
+     10          1           0        1.903970    1.204556   -0.036207
+     11          1           0       -1.677506    1.419514    0.064341
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.4875412           3.9053628           3.0309715
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7825078774 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999765   -0.018052   -0.002458   -0.011754 Ang=  -2.48 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522958.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843331012     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000899731   -0.011108981    0.012077306
+      2        6          -0.000557079    0.001783034   -0.014339651
+      3        6          -0.000073831    0.000649039    0.008167575
+      4        8          -0.000158493    0.003864637   -0.005131146
+      5        8          -0.001047973    0.003764776   -0.003028471
+      6        1           0.002763857   -0.004486971    0.001178575
+      7        1          -0.001837905    0.005100122    0.000943237
+      8        1           0.000570775   -0.001193894   -0.000115730
+      9        1           0.000056111    0.000290971    0.000131313
+     10        1          -0.000523092    0.001275225    0.000154359
+     11        1          -0.000092100    0.000062043   -0.000037368
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014339651 RMS     0.004523711
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006668460 RMS     0.002253625
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01776   0.02170   0.04286   0.05772
+     Eigenvalues ---    0.06554   0.06787   0.10497   0.13496   0.16462
+     Eigenvalues ---    0.16850   0.17892   0.19005   0.21726   0.26597
+     Eigenvalues ---    0.29338   0.39237   0.41088   0.45117   0.46256
+     Eigenvalues ---    0.47111   0.47934   0.50534   0.54000   0.56442
+     Eigenvalues ---    1.118931000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63652878D-03 EMin= 2.93291516D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04019733 RMS(Int)=  0.00174993
+ Iteration  2 RMS(Cart)=  0.00193183 RMS(Int)=  0.00054196
+ Iteration  3 RMS(Cart)=  0.00000248 RMS(Int)=  0.00054196
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054196
+ Iteration  1 RMS(Cart)=  0.00002505 RMS(Int)=  0.00001945
+ Iteration  2 RMS(Cart)=  0.00001425 RMS(Int)=  0.00002170
+ Iteration  3 RMS(Cart)=  0.00000810 RMS(Int)=  0.00002463
+ Iteration  4 RMS(Cart)=  0.00000461 RMS(Int)=  0.00002665
+ Iteration  5 RMS(Cart)=  0.00000262 RMS(Int)=  0.00002789
+ Iteration  6 RMS(Cart)=  0.00000149 RMS(Int)=  0.00002862
+ Iteration  7 RMS(Cart)=  0.00000085 RMS(Int)=  0.00002905
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85066  -0.00060   0.00000  -0.00175  -0.00175   2.84891
+    R2        2.24531   0.00014   0.00000  -0.00061  -0.00061   2.24470
+    R3        2.51780   0.00013   0.00000   0.00068   0.00068   2.51848
+    R4        2.89039   0.00033   0.00000   0.00194   0.00194   2.89233
+    R5        2.04429   0.00075   0.00000   0.00005   0.00005   2.04434
+    R6        2.05515  -0.00138   0.00000  -0.00086  -0.00086   2.05429
+    R7        2.05040  -0.00032   0.00000   0.00039   0.00039   2.05079
+    R8        2.04912  -0.00010   0.00000  -0.00062  -0.00062   2.04850
+    R9        2.04507   0.00075   0.00000   0.00077   0.00077   2.04584
+   R10        1.79980  -0.00010   0.00000   0.00196   0.00196   1.80176
+    A1        2.18159   0.00090   0.00000   0.01041   0.00891   2.19049
+    A2        1.97004  -0.00159   0.00000  -0.00344  -0.00494   1.96510
+    A3        2.12450   0.00134   0.00000   0.00431   0.00280   2.12731
+    A4        2.00154  -0.00037   0.00000  -0.01064  -0.01138   1.99016
+    A5        1.86494  -0.00257   0.00000  -0.00423  -0.00458   1.86036
+    A6        1.85578   0.00262   0.00000   0.01426   0.01290   1.86868
+    A7        1.88221   0.00612   0.00000   0.05885   0.05924   1.94145
+    A8        1.98168  -0.00576   0.00000  -0.06313  -0.06298   1.91870
+    A9        1.87041   0.00000   0.00000   0.00826   0.00920   1.87961
+   A10        1.94217  -0.00228   0.00000   0.00031   0.00031   1.94249
+   A11        1.91599   0.00041   0.00000   0.00043   0.00043   1.91643
+   A12        1.94330   0.00202   0.00000  -0.00143  -0.00143   1.94187
+   A13        1.88220   0.00056   0.00000  -0.00004  -0.00004   1.88216
+   A14        1.88701   0.00011   0.00000   0.00139   0.00139   1.88840
+   A15        1.89132  -0.00084   0.00000  -0.00064  -0.00064   1.89068
+   A16        1.88332   0.00002   0.00000   0.00312   0.00312   1.88643
+    D1       -2.39495  -0.00079   0.00000   0.10050   0.10052  -2.29444
+    D2       -0.31029   0.00489   0.00000   0.16505   0.16500  -0.14530
+    D3        1.68308   0.00493   0.00000   0.17915   0.17941   1.86249
+    D4        0.87266  -0.00667   0.00000   0.00000  -0.00000   0.87266
+    D5        2.95733  -0.00099   0.00000   0.06455   0.06448   3.02180
+    D6       -1.33249  -0.00095   0.00000   0.07866   0.07889  -1.25360
+    D7        3.06648   0.00288   0.00000   0.05276   0.05256   3.11904
+    D8        0.04623  -0.00276   0.00000  -0.04454  -0.04434   0.00190
+    D9        1.00283   0.00096   0.00000   0.02753   0.02720   1.03003
+   D10        3.08511   0.00048   0.00000   0.02796   0.02763   3.11274
+   D11       -1.10370   0.00100   0.00000   0.02652   0.02620  -1.07751
+   D12       -1.07216   0.00014   0.00000  -0.00185  -0.00221  -1.07438
+   D13        1.01011  -0.00034   0.00000  -0.00142  -0.00178   1.00833
+   D14        3.10449   0.00018   0.00000  -0.00286  -0.00322   3.10127
+   D15        3.14133  -0.00050   0.00000  -0.01355  -0.01286   3.12847
+   D16       -1.05958  -0.00098   0.00000  -0.01312  -0.01243  -1.07201
+   D17        1.03479  -0.00046   0.00000  -0.01456  -0.01386   1.02093
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004510     0.000450     NO
+ RMS     Force            0.001655     0.000300     NO
+ Maximum Displacement     0.116012     0.001800     NO
+ RMS     Displacement     0.040560     0.001200     NO
+ Predicted change in Energy=-1.444387D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045585   -0.040493   -0.067294
+      2          6           0       -1.460986   -0.094637   -0.057146
+      3          6           0       -2.134524    1.276407   -0.152938
+      4          8           0        0.755254   -0.705875   -0.748920
+      5          8           0        0.532419    0.833875    0.812836
+      6          1           0       -1.752697   -0.732914   -0.880453
+      7          1           0       -1.756281   -0.589016    0.864887
+      8          1           0       -1.844159    1.795638   -1.060577
+      9          1           0       -3.211720    1.156064   -0.169309
+     10          1           0       -1.874599    1.901378    0.691988
+     11          1           0        1.484206    0.801274    0.766926
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507578   0.000000
+     3  C    2.548419   1.530553   0.000000
+     4  O    1.187846   2.400809   3.554639   0.000000
+     5  O    1.332724   2.364881   2.870739   2.204443   0.000000
+     6  H    2.091529   1.081817   2.170817   2.511543   3.247123
+     7  H    2.101561   1.087086   2.158435   2.987614   2.695454
+     8  H    2.815870   2.174128   1.085229   3.621001   3.175341
+     9  H    3.471627   2.154507   1.084021   4.420367   3.884198
+    10  H    2.834516   2.171717   1.082612   3.973678   2.635887
+    11  H    1.863900   3.186833   3.763922   2.258465   0.953451
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751265   0.000000
+     8  H    2.536609   3.066221   0.000000
+     9  H    2.490524   2.496632   1.753179   0.000000
+    10  H    3.070331   2.499191   1.756016   1.756479   0.000000
+    11  H    3.942732   3.527500   3.925116   4.801472   3.535168
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633144   -0.123015   -0.041774
+      2          6           0        0.749649   -0.594866   -0.413302
+      3          6           0        1.877040    0.160849    0.294141
+      4          8           0       -1.538705   -0.822929    0.276122
+      5          8           0       -0.764585    1.200018   -0.133746
+      6          1           0        0.785811   -1.652532   -0.188885
+      7          1           0        0.846647   -0.482104   -1.490164
+      8          1           0        1.793745    0.073748    1.372657
+      9          1           0        2.835859   -0.251085    0.000754
+     10          1           0        1.865670    1.212665    0.038008
+     11          1           0       -1.662680    1.424783    0.094234
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3761281           3.9386204           3.0680094
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9744027237 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999969   -0.007637    0.002007   -0.000662 Ang=  -0.91 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523056.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844753750     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000947766    0.000151418    0.001556797
+      2        6           0.000160939   -0.000809915   -0.001459383
+      3        6           0.000281003    0.000401754    0.000438033
+      4        8          -0.000603877    0.000042581   -0.000791622
+      5        8           0.000917224    0.000285170    0.000277197
+      6        1          -0.000339013   -0.000143124    0.000385873
+      7        1           0.000122967    0.000450250   -0.000141282
+      8        1           0.000051062   -0.000281917    0.000060506
+      9        1          -0.000128815    0.000006438   -0.000025979
+     10        1          -0.000062577   -0.000027799   -0.000137617
+     11        1          -0.001346679   -0.000074854   -0.000162524
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001556797 RMS     0.000579333
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001333944 RMS     0.000352984
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.44D-03 R= 9.85D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2643D-01
+ Trust test= 9.85D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01777   0.02172   0.04282   0.05807
+     Eigenvalues ---    0.06550   0.06781   0.10438   0.13636   0.16466
+     Eigenvalues ---    0.16834   0.17814   0.18912   0.21873   0.26792
+     Eigenvalues ---    0.29417   0.39230   0.41079   0.45128   0.46258
+     Eigenvalues ---    0.47136   0.47933   0.50563   0.53970   0.56468
+     Eigenvalues ---    1.118951000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.27561813D-05 EMin= 2.93357964D-03
+ Quartic linear search produced a step of  0.08384.
+ Iteration  1 RMS(Cart)=  0.00492580 RMS(Int)=  0.00005558
+ Iteration  2 RMS(Cart)=  0.00002673 RMS(Int)=  0.00005129
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005129
+ Iteration  1 RMS(Cart)=  0.00000156 RMS(Int)=  0.00000121
+ Iteration  2 RMS(Cart)=  0.00000088 RMS(Int)=  0.00000135
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84891  -0.00008  -0.00015   0.00009  -0.00006   2.84885
+    R2        2.24470   0.00007  -0.00005   0.00013   0.00008   2.24478
+    R3        2.51848   0.00006   0.00006  -0.00012  -0.00006   2.51842
+    R4        2.89233   0.00001   0.00016   0.00017   0.00033   2.89265
+    R5        2.04434  -0.00012   0.00000  -0.00091  -0.00090   2.04343
+    R6        2.05429  -0.00036  -0.00007  -0.00046  -0.00053   2.05377
+    R7        2.05079  -0.00017   0.00003  -0.00039  -0.00036   2.05043
+    R8        2.04850   0.00013  -0.00005   0.00037   0.00031   2.04882
+    R9        2.04584  -0.00014   0.00006  -0.00049  -0.00043   2.04541
+   R10        1.80176  -0.00133   0.00016  -0.00248  -0.00231   1.79945
+    A1        2.19049  -0.00091   0.00075  -0.00366  -0.00305   2.18744
+    A2        1.96510   0.00008  -0.00041   0.00158   0.00103   1.96613
+    A3        2.12731   0.00085   0.00023   0.00210   0.00220   2.12950
+    A4        1.99016  -0.00063  -0.00095  -0.00218  -0.00321   1.98694
+    A5        1.86036   0.00053  -0.00038   0.00608   0.00567   1.86603
+    A6        1.86868   0.00009   0.00108  -0.00205  -0.00111   1.86758
+    A7        1.94145   0.00011   0.00497  -0.00099   0.00401   1.94546
+    A8        1.91870   0.00003  -0.00528  -0.00015  -0.00543   1.91327
+    A9        1.87961  -0.00010   0.00077  -0.00056   0.00029   1.87990
+   A10        1.94249  -0.00038   0.00003  -0.00177  -0.00175   1.94074
+   A11        1.91643   0.00007   0.00004   0.00055   0.00059   1.91702
+   A12        1.94187   0.00017  -0.00012   0.00061   0.00049   1.94236
+   A13        1.88216   0.00009  -0.00000   0.00000  -0.00000   1.88216
+   A14        1.88840   0.00010   0.00012   0.00044   0.00056   1.88896
+   A15        1.89068  -0.00004  -0.00005   0.00020   0.00014   1.89082
+   A16        1.88643  -0.00044   0.00026  -0.00218  -0.00192   1.88452
+    D1       -2.29444   0.00020   0.00843   0.00140   0.00982  -2.28462
+    D2       -0.14530   0.00032   0.01383   0.00315   0.01697  -0.12832
+    D3        1.86249   0.00050   0.01504   0.00444   0.01950   1.88199
+    D4        0.87266  -0.00016  -0.00000   0.00000  -0.00000   0.87266
+    D5        3.02180  -0.00004   0.00541   0.00175   0.00715   3.02896
+    D6       -1.25360   0.00014   0.00661   0.00305   0.00968  -1.24392
+    D7        3.11904   0.00022   0.00441   0.00354   0.00795   3.12698
+    D8        0.00190  -0.00009  -0.00372   0.00230  -0.00142   0.00048
+    D9        1.03003   0.00023   0.00228   0.00376   0.00600   1.03604
+   D10        3.11274   0.00015   0.00232   0.00300   0.00528   3.11802
+   D11       -1.07751   0.00025   0.00220   0.00399   0.00616  -1.07135
+   D12       -1.07438  -0.00009  -0.00019  -0.00190  -0.00212  -1.07650
+   D13        1.00833  -0.00017  -0.00015  -0.00266  -0.00284   1.00549
+   D14        3.10127  -0.00008  -0.00027  -0.00166  -0.00197   3.09930
+   D15        3.12847  -0.00005  -0.00108  -0.00048  -0.00149   3.12698
+   D16       -1.07201  -0.00013  -0.00104  -0.00123  -0.00221  -1.07422
+   D17        1.02093  -0.00004  -0.00116  -0.00024  -0.00133   1.01960
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001334     0.000450     NO
+ RMS     Force            0.000355     0.000300     NO
+ Maximum Displacement     0.014396     0.001800     NO
+ RMS     Displacement     0.004939     0.001200     NO
+ Predicted change in Energy=-2.013873D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045194   -0.040810   -0.065394
+      2          6           0       -1.461287   -0.097104   -0.059257
+      3          6           0       -2.132181    1.275555   -0.153226
+      4          8           0        0.754395   -0.698257   -0.755228
+      5          8           0        0.529797    0.831512    0.817942
+      6          1           0       -1.755518   -0.738310   -0.878754
+      7          1           0       -1.757322   -0.585484    0.865403
+      8          1           0       -1.842010    1.792658   -1.061915
+      9          1           0       -3.209893    1.158115   -0.167590
+     10          1           0       -1.868947    1.900218    0.690613
+     11          1           0        1.480273    0.803606    0.767405
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507545   0.000000
+     3  C    2.545878   1.530726   0.000000
+     4  O    1.187886   2.398959   3.548332   0.000000
+     5  O    1.332692   2.365633   2.868182   2.205788   0.000000
+     6  H    2.095382   1.081338   2.173458   2.513270   3.250505
+     7  H    2.100504   1.086806   2.154435   2.991301   2.690919
+     8  H    2.813575   2.172896   1.085040   3.611099   3.175395
+     9  H    3.470368   2.155211   1.084187   4.416674   3.881137
+    10  H    2.828970   2.172047   1.082387   3.965407   2.629129
+    11  H    1.861731   3.185502   3.757675   2.258518   0.952228
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750840   0.000000
+     8  H    2.539061   3.062236   0.000000
+     9  H    2.493469   2.493426   1.753159   0.000000
+    10  H    3.072070   2.494339   1.756033   1.756521   0.000000
+    11  H    3.944324   3.524372   3.919465   4.795576   3.525015
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633244   -0.122753   -0.045289
+      2          6           0        0.749623   -0.595048   -0.415843
+      3          6           0        1.873491    0.161252    0.296935
+      4          8           0       -1.535049   -0.824744    0.278794
+      5          8           0       -0.764767    1.200425   -0.134556
+      6          1           0        0.788053   -1.654387   -0.202262
+      7          1           0        0.850556   -0.470637   -1.490776
+      8          1           0        1.788514    0.066049    1.374444
+      9          1           0        2.834650   -0.244797    0.002388
+     10          1           0        1.857992    1.214464    0.047806
+     11          1           0       -1.660457    1.423165    0.099674
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3505360           3.9477241           3.0741001
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0219539476 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.000951    0.000151   -0.000430 Ang=  -0.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844773399     A.U. after   11 cycles
+            NFock= 11  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000071341    0.000396898   -0.000462235
+      2        6           0.000091665   -0.000131847    0.000859760
+      3        6           0.000001734    0.000170028   -0.000383964
+      4        8           0.000074361    0.000031391   -0.000042962
+      5        8          -0.000151888   -0.000360430    0.000185887
+      6        1          -0.000022279   -0.000000037   -0.000045699
+      7        1           0.000007132   -0.000047263   -0.000033201
+      8        1          -0.000021962    0.000003748   -0.000022354
+      9        1          -0.000014010   -0.000004728   -0.000029336
+     10        1           0.000011089   -0.000055476   -0.000032205
+     11        1           0.000095498   -0.000002284    0.000006307
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000859760 RMS     0.000215669
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000445054 RMS     0.000114679
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.96D-05 DEPred=-2.01D-05 R= 9.76D-01
+ TightC=F SS=  1.41D+00  RLast= 3.49D-02 DXNew= 2.7941D+00 1.0483D-01
+ Trust test= 9.76D-01 RLast= 3.49D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01778   0.02177   0.04287   0.05815
+     Eigenvalues ---    0.06555   0.06764   0.10429   0.13571   0.16463
+     Eigenvalues ---    0.16893   0.17768   0.19029   0.21808   0.27042
+     Eigenvalues ---    0.29507   0.39260   0.40870   0.45071   0.46262
+     Eigenvalues ---    0.47126   0.47996   0.51499   0.53868   0.56242
+     Eigenvalues ---    1.118811000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.81001686D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99843    0.00157
+ Iteration  1 RMS(Cart)=  0.00053741 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000037
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84885  -0.00005   0.00000  -0.00007  -0.00007   2.84878
+    R2        2.24478   0.00005  -0.00000   0.00005   0.00005   2.24483
+    R3        2.51842  -0.00013   0.00000  -0.00020  -0.00020   2.51822
+    R4        2.89265   0.00014  -0.00000   0.00035   0.00035   2.89300
+    R5        2.04343   0.00004   0.00000   0.00015   0.00015   2.04358
+    R6        2.05377  -0.00001   0.00000  -0.00006  -0.00005   2.05371
+    R7        2.05043   0.00001   0.00000   0.00002   0.00002   2.05044
+    R8        2.04882   0.00001  -0.00000   0.00002   0.00002   2.04884
+    R9        2.04541  -0.00005   0.00000  -0.00009  -0.00009   2.04533
+   R10        1.79945   0.00010   0.00000   0.00018   0.00018   1.79963
+    A1        2.18744   0.00011   0.00000   0.00037   0.00037   2.18782
+    A2        1.96613  -0.00009  -0.00000  -0.00024  -0.00024   1.96589
+    A3        2.12950  -0.00002  -0.00000  -0.00012  -0.00012   2.12939
+    A4        1.98694  -0.00009   0.00001  -0.00050  -0.00050   1.98645
+    A5        1.86603   0.00005  -0.00001  -0.00006  -0.00007   1.86596
+    A6        1.86758   0.00001   0.00000   0.00046   0.00046   1.86803
+    A7        1.94546  -0.00018  -0.00001  -0.00032  -0.00032   1.94514
+    A8        1.91327   0.00024   0.00001   0.00055   0.00055   1.91382
+    A9        1.87990  -0.00002  -0.00000  -0.00009  -0.00009   1.87980
+   A10        1.94074   0.00002   0.00000  -0.00000  -0.00000   1.94074
+   A11        1.91702   0.00000  -0.00000  -0.00002  -0.00002   1.91699
+   A12        1.94236  -0.00005  -0.00000  -0.00018  -0.00018   1.94218
+   A13        1.88216  -0.00002   0.00000  -0.00015  -0.00015   1.88201
+   A14        1.88896   0.00002  -0.00000   0.00015   0.00014   1.88911
+   A15        1.89082   0.00003  -0.00000   0.00022   0.00022   1.89104
+   A16        1.88452   0.00002   0.00000   0.00012   0.00013   1.88464
+    D1       -2.28462   0.00023  -0.00002   0.00107   0.00106  -2.28356
+    D2       -0.12832  -0.00003  -0.00003   0.00030   0.00027  -0.12805
+    D3        1.88199  -0.00002  -0.00003   0.00038   0.00035   1.88234
+    D4        0.87266   0.00045   0.00000   0.00000   0.00000   0.87266
+    D5        3.02896   0.00019  -0.00001  -0.00078  -0.00079   3.02817
+    D6       -1.24392   0.00019  -0.00002  -0.00069  -0.00071  -1.24463
+    D7        3.12698  -0.00011  -0.00001   0.00033   0.00032   3.12730
+    D8        0.00048   0.00009   0.00000  -0.00071  -0.00071  -0.00023
+    D9        1.03604  -0.00008  -0.00001  -0.00011  -0.00012   1.03591
+   D10        3.11802  -0.00010  -0.00001  -0.00032  -0.00032   3.11770
+   D11       -1.07135  -0.00009  -0.00001  -0.00017  -0.00018  -1.07153
+   D12       -1.07650   0.00006   0.00000   0.00056   0.00057  -1.07593
+   D13        1.00549   0.00005   0.00000   0.00036   0.00037   1.00586
+   D14        3.09930   0.00005   0.00000   0.00051   0.00051   3.09981
+   D15        3.12698   0.00005   0.00000   0.00053   0.00053   3.12751
+   D16       -1.07422   0.00003   0.00000   0.00032   0.00033  -1.07389
+   D17        1.01960   0.00004   0.00000   0.00047   0.00047   1.02007
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000141     0.000450     YES
+ RMS     Force            0.000050     0.000300     YES
+ Maximum Displacement     0.001375     0.001800     YES
+ RMS     Displacement     0.000537     0.001200     YES
+ Predicted change in Energy=-2.418902D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5075         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3327         -DE/DX =   -0.0001              !
+ ! R4    R(2,3)                  1.5307         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0813         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0868         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.085          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0824         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9522         -DE/DX =    0.0001              !
+ ! A1    A(2,1,4)              125.3312         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              112.6509         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.0116         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              113.8435         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.9157         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.0042         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.4668         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              109.622          -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              107.7102         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1963         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.837          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.289          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.84           -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2295         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3359         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.9748         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -130.8989         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)             -7.3524         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            107.8299         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             49.9998         -DE/DX =    0.0004              !
+ ! D5    D(5,1,2,6)            173.5464         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)            -71.2714         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           179.1628         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)             0.0275         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             59.3605         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.6496         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.3837         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.6787         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             57.6104         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           177.5771         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.1627         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -61.5482         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            58.4185         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02584919 RMS(Int)=  0.02007866
+ Iteration  2 RMS(Cart)=  0.00056699 RMS(Int)=  0.02007406
+ Iteration  3 RMS(Cart)=  0.00000176 RMS(Int)=  0.02007406
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02007406
+ Iteration  1 RMS(Cart)=  0.01473274 RMS(Int)=  0.01141853
+ Iteration  2 RMS(Cart)=  0.00839158 RMS(Int)=  0.01274193
+ Iteration  3 RMS(Cart)=  0.00477638 RMS(Int)=  0.01445963
+ Iteration  4 RMS(Cart)=  0.00271797 RMS(Int)=  0.01564913
+ Iteration  5 RMS(Cart)=  0.00154649 RMS(Int)=  0.01637859
+ Iteration  6 RMS(Cart)=  0.00087990 RMS(Int)=  0.01680825
+ Iteration  7 RMS(Cart)=  0.00050062 RMS(Int)=  0.01705704
+ Iteration  8 RMS(Cart)=  0.00028483 RMS(Int)=  0.01719992
+ Iteration  9 RMS(Cart)=  0.00016205 RMS(Int)=  0.01728164
+ Iteration 10 RMS(Cart)=  0.00009220 RMS(Int)=  0.01732826
+ Iteration 11 RMS(Cart)=  0.00005246 RMS(Int)=  0.01735483
+ Iteration 12 RMS(Cart)=  0.00002984 RMS(Int)=  0.01736996
+ Iteration 13 RMS(Cart)=  0.00001698 RMS(Int)=  0.01737857
+ Iteration 14 RMS(Cart)=  0.00000966 RMS(Int)=  0.01738348
+ Iteration 15 RMS(Cart)=  0.00000550 RMS(Int)=  0.01738627
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.01738785
+ Iteration 17 RMS(Cart)=  0.00000178 RMS(Int)=  0.01738876
+ Iteration 18 RMS(Cart)=  0.00000101 RMS(Int)=  0.01738927
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01738956
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.049746   -0.000014   -0.085654
+      2          6           0       -1.454527   -0.079573   -0.024619
+      3          6           0       -2.150493    1.275977   -0.173482
+      4          8           0        0.743302   -0.635648   -0.811090
+      5          8           0        0.559095    0.771501    0.874872
+      6          1           0       -1.772663   -0.702798   -0.849193
+      7          1           0       -1.706020   -0.596792    0.897645
+      8          1           0       -1.875117    1.758194   -1.105757
+      9          1           0       -3.226026    1.139002   -0.175652
+     10          1           0       -1.893284    1.941123    0.640835
+     11          1           0        1.508487    0.730727    0.812095
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507611   0.000000
+     3  C    2.544979   1.531027   0.000000
+     4  O    1.187984   2.399627   3.526315   0.000000
+     5  O    1.333147   2.363912   2.948797   2.203739   0.000000
+     6  H    2.097158   1.081454   2.124827   2.517149   3.253160
+     7  H    2.098984   1.086893   2.202756   2.986714   2.646410
+     8  H    2.799465   2.173279   1.085128   3.559975   3.289657
+     9  H    3.469314   2.155445   1.084222   4.394169   3.945351
+    10  H    2.840980   2.172222   1.082445   3.962250   2.727078
+    11  H    1.862220   3.183729   3.828419   2.255486   0.952339
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751320   0.000000
+     8  H    2.476450   3.096478   0.000000
+     9  H    2.440932   2.544674   1.753126   0.000000
+    10  H    3.037277   2.557740   1.756239   1.756772   0.000000
+    11  H    3.947254   3.478891   4.022763   4.853653   3.614753
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.620627   -0.123352   -0.020710
+      2          6           0        0.762618   -0.511283   -0.477913
+      3          6           0        1.885897    0.157502    0.318965
+      4          8           0       -1.483441   -0.882216    0.280923
+      5          8           0       -0.841964    1.187484   -0.120717
+      6          1           0        0.854378   -1.579813   -0.338753
+      7          1           0        0.809958   -0.311056   -1.545154
+      8          1           0        1.804153   -0.067872    1.377279
+      9          1           0        2.847690   -0.206436   -0.024606
+     10          1           0        1.865907    1.233109    0.199139
+     11          1           0       -1.746174    1.352716    0.128385
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2684667           3.8972465           3.0738014
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7413525223 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.79D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999591   -0.024698   -0.003103   -0.014047 Ang=  -3.28 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522970.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843431081     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001477314   -0.012947219    0.010936047
+      2        6          -0.000952326    0.001848214   -0.013916712
+      3        6          -0.000088744    0.001021002    0.008255356
+      4        8          -0.000295429    0.004626397   -0.004593775
+      5        8          -0.001157119    0.004261113   -0.002829099
+      6        1           0.002947521   -0.004468888    0.001253013
+      7        1          -0.001957124    0.005141538    0.000660154
+      8        1           0.000593177   -0.001228180   -0.000013070
+      9        1           0.000035294    0.000318426    0.000162499
+     10        1          -0.000539756    0.001331389    0.000146424
+     11        1          -0.000062809    0.000096207   -0.000060835
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013916712 RMS     0.004578357
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007078980 RMS     0.002329435
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01778   0.02183   0.04320   0.05803
+     Eigenvalues ---    0.06571   0.06765   0.10431   0.13584   0.16466
+     Eigenvalues ---    0.16896   0.17754   0.19040   0.21695   0.27016
+     Eigenvalues ---    0.29469   0.39276   0.40848   0.45048   0.46263
+     Eigenvalues ---    0.47114   0.47993   0.51490   0.53873   0.56236
+     Eigenvalues ---    1.118791000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64800371D-03 EMin= 2.93302567D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04155766 RMS(Int)=  0.00186531
+ Iteration  2 RMS(Cart)=  0.00200261 RMS(Int)=  0.00056202
+ Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00056202
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056202
+ Iteration  1 RMS(Cart)=  0.00002676 RMS(Int)=  0.00002006
+ Iteration  2 RMS(Cart)=  0.00001520 RMS(Int)=  0.00002239
+ Iteration  3 RMS(Cart)=  0.00000863 RMS(Int)=  0.00002540
+ Iteration  4 RMS(Cart)=  0.00000490 RMS(Int)=  0.00002749
+ Iteration  5 RMS(Cart)=  0.00000279 RMS(Int)=  0.00002876
+ Iteration  6 RMS(Cart)=  0.00000158 RMS(Int)=  0.00002951
+ Iteration  7 RMS(Cart)=  0.00000090 RMS(Int)=  0.00002995
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84897  -0.00039   0.00000  -0.00151  -0.00151   2.84746
+    R2        2.24497   0.00016   0.00000  -0.00018  -0.00018   2.24479
+    R3        2.51928  -0.00003   0.00000  -0.00085  -0.00085   2.51843
+    R4        2.89322   0.00045   0.00000   0.00425   0.00425   2.89748
+    R5        2.04365   0.00075   0.00000   0.00074   0.00074   2.04439
+    R6        2.05393  -0.00143   0.00000  -0.00207  -0.00207   2.05186
+    R7        2.05059  -0.00038   0.00000  -0.00010  -0.00010   2.05050
+    R8        2.04888  -0.00008   0.00000  -0.00012  -0.00012   2.04876
+    R9        2.04552   0.00080   0.00000   0.00011   0.00011   2.04563
+   R10        1.79966  -0.00006   0.00000   0.00051   0.00051   1.80017
+    A1        2.18830   0.00086   0.00000   0.00870   0.00701   2.19532
+    A2        1.96339  -0.00139   0.00000  -0.00293  -0.00461   1.95878
+    A3        2.12534   0.00117   0.00000   0.00538   0.00369   2.12903
+    A4        1.98549  -0.00011   0.00000  -0.01509  -0.01572   1.96977
+    A5        1.86823  -0.00273   0.00000  -0.00278  -0.00294   1.86529
+    A6        1.86538   0.00261   0.00000   0.01640   0.01506   1.88043
+    A7        1.87798   0.00628   0.00000   0.05605   0.05644   1.93442
+    A8        1.98084  -0.00602   0.00000  -0.05891  -0.05880   1.92204
+    A9        1.88039   0.00002   0.00000   0.00770   0.00850   1.88889
+   A10        1.94081  -0.00232   0.00000  -0.00278  -0.00278   1.93803
+   A11        1.91694   0.00044   0.00000   0.00110   0.00110   1.91804
+   A12        1.94217   0.00206   0.00000  -0.00086  -0.00086   1.94131
+   A13        1.88195   0.00058   0.00000  -0.00044  -0.00044   1.88151
+   A14        1.88910   0.00011   0.00000   0.00258   0.00258   1.89168
+   A15        1.89110  -0.00088   0.00000   0.00049   0.00049   1.89159
+   A16        1.88453   0.00001   0.00000   0.00160   0.00160   1.88613
+    D1       -2.21216  -0.00090   0.00000   0.10651   0.10648  -2.10568
+    D2       -0.14015   0.00501   0.00000   0.16535   0.16529   0.02514
+    D3        1.87073   0.00498   0.00000   0.18078   0.18102   2.05174
+    D4        1.04720  -0.00708   0.00000   0.00000  -0.00000   1.04719
+    D5        3.11920  -0.00117   0.00000   0.05884   0.05881  -3.10517
+    D6       -1.15310  -0.00120   0.00000   0.07427   0.07454  -1.07857
+    D7        3.07786   0.00305   0.00000   0.05887   0.05872   3.13659
+    D8        0.04919  -0.00286   0.00000  -0.04355  -0.04341   0.00578
+    D9        1.00541   0.00090   0.00000   0.02536   0.02497   1.03038
+   D10        3.08713   0.00044   0.00000   0.02377   0.02338   3.11051
+   D11       -1.10207   0.00094   0.00000   0.02456   0.02417  -1.07790
+   D12       -1.06101   0.00014   0.00000   0.00020  -0.00007  -1.06108
+   D13        1.02071  -0.00031   0.00000  -0.00139  -0.00166   1.01905
+   D14        3.11470   0.00019   0.00000  -0.00060  -0.00087   3.11383
+   D15       -3.13980  -0.00047   0.00000  -0.01155  -0.01089   3.13250
+   D16       -1.05807  -0.00093   0.00000  -0.01314  -0.01248  -1.07055
+   D17        1.03591  -0.00042   0.00000  -0.01235  -0.01169   1.02422
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004527     0.000450     NO
+ RMS     Force            0.001670     0.000300     NO
+ Maximum Displacement     0.135152     0.001800     NO
+ RMS     Displacement     0.041973     0.001200     NO
+ Predicted change in Energy=-1.451323D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043007   -0.018210   -0.078168
+      2          6           0       -1.461002   -0.097948   -0.032544
+      3          6           0       -2.134696    1.272009   -0.175001
+      4          8           0        0.743892   -0.564128   -0.866720
+      5          8           0        0.537359    0.743275    0.897456
+      6          1           0       -1.764683   -0.761019   -0.831608
+      7          1           0       -1.739593   -0.554831    0.912231
+      8          1           0       -1.858851    1.746344   -1.111115
+      9          1           0       -3.212568    1.155680   -0.167344
+     10          1           0       -1.856814    1.931792    0.636958
+     11          1           0        1.486450    0.748737    0.815854
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506812   0.000000
+     3  C    2.533068   1.533278   0.000000
+     4  O    1.187890   2.403067   3.483698   0.000000
+     5  O    1.332698   2.359238   2.927388   2.205511   0.000000
+     6  H    2.094560   1.081844   2.168236   2.516535   3.248378
+     7  H    2.108676   1.085797   2.162297   3.054907   2.621032
+     8  H    2.792435   2.173249   1.085077   3.488880   3.283645
+     9  H    3.461898   2.158179   1.084158   4.370405   3.919927
+    10  H    2.814824   2.173648   1.082501   3.905680   2.685609
+    11  H    1.863064   3.181843   3.790555   2.259660   0.952608
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756165   0.000000
+     8  H    2.524651   3.066522   0.000000
+     9  H    2.492258   2.502196   1.752751   0.000000
+    10  H    3.068616   2.504558   1.757884   1.757078   0.000000
+    11  H    3.945042   3.480795   3.987413   4.817992   3.550920
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623688   -0.129193   -0.058405
+      2          6           0        0.766353   -0.502314   -0.504556
+      3          6           0        1.860899    0.151800    0.346939
+      4          8           0       -1.464018   -0.887018    0.303020
+      5          8           0       -0.837849    1.184665   -0.121620
+      6          1           0        0.833201   -1.580941   -0.454741
+      7          1           0        0.872028   -0.203116   -1.542954
+      8          1           0        1.763629   -0.130281    1.390185
+      9          1           0        2.837347   -0.172763    0.005461
+     10          1           0        1.817204    1.231323    0.279637
+     11          1           0       -1.729859    1.352844    0.167340
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1317555           3.9415133           3.1219736
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9949764168 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999955   -0.009121    0.002244   -0.001540 Ang=  -1.09 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872661     A.U. after   12 cycles
+            NFock= 12  Conv=0.34D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000495369   -0.000647441    0.001321828
+      2        6          -0.000142568   -0.000181376   -0.002307410
+      3        6           0.000167526   -0.000500946    0.000401374
+      4        8          -0.000614994    0.000280139   -0.000461300
+      5        8           0.000549171    0.000499160    0.000220973
+      6        1          -0.000132439   -0.000157368    0.000497122
+      7        1          -0.000050724    0.000547466    0.000041399
+      8        1           0.000096584   -0.000055403    0.000085117
+      9        1           0.000052267    0.000003534    0.000152149
+     10        1          -0.000046255    0.000165635    0.000073932
+     11        1          -0.000373936    0.000046601   -0.000025183
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002307410 RMS     0.000559085
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000889906 RMS     0.000288258
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.44D-03 DEPred=-1.45D-03 R= 9.93D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2598D-01
+ Trust test= 9.93D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01777   0.02170   0.04347   0.05842
+     Eigenvalues ---    0.06574   0.06769   0.10351   0.13577   0.16464
+     Eigenvalues ---    0.16890   0.17729   0.18904   0.21792   0.27196
+     Eigenvalues ---    0.29532   0.39285   0.40872   0.45073   0.46255
+     Eigenvalues ---    0.47115   0.47992   0.51524   0.53888   0.56243
+     Eigenvalues ---    1.118901000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.49833791D-05 EMin= 2.93370291D-03
+ Quartic linear search produced a step of  0.09359.
+ Iteration  1 RMS(Cart)=  0.00482901 RMS(Int)=  0.00006278
+ Iteration  2 RMS(Cart)=  0.00002666 RMS(Int)=  0.00005897
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005897
+ Iteration  1 RMS(Cart)=  0.00000236 RMS(Int)=  0.00000177
+ Iteration  2 RMS(Cart)=  0.00000134 RMS(Int)=  0.00000197
+ Iteration  3 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000224
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84746   0.00003  -0.00014  -0.00012  -0.00026   2.84720
+    R2        2.24479  -0.00019  -0.00002  -0.00005  -0.00007   2.24472
+    R3        2.51843   0.00052  -0.00008   0.00062   0.00054   2.51897
+    R4        2.89748  -0.00053   0.00040  -0.00118  -0.00078   2.89670
+    R5        2.04439  -0.00023   0.00007  -0.00108  -0.00101   2.04338
+    R6        2.05186  -0.00018  -0.00019   0.00003  -0.00016   2.05170
+    R7        2.05050  -0.00007  -0.00001  -0.00005  -0.00006   2.05044
+    R8        2.04876  -0.00005  -0.00001  -0.00005  -0.00006   2.04870
+    R9        2.04563   0.00014   0.00001   0.00002   0.00003   2.04566
+   R10        1.80017  -0.00037   0.00005  -0.00061  -0.00056   1.79961
+    A1        2.19532  -0.00089   0.00066  -0.00333  -0.00284   2.19248
+    A2        1.95878   0.00046  -0.00043   0.00213   0.00153   1.96031
+    A3        2.12903   0.00043   0.00035   0.00119   0.00136   2.13040
+    A4        1.96977  -0.00019  -0.00147  -0.00046  -0.00201   1.96776
+    A5        1.86529   0.00023  -0.00027   0.00502   0.00472   1.87001
+    A6        1.88043   0.00009   0.00141  -0.00239  -0.00113   1.87930
+    A7        1.93442   0.00032   0.00528   0.00004   0.00536   1.93978
+    A8        1.92204  -0.00043  -0.00550  -0.00195  -0.00745   1.91459
+    A9        1.88889  -0.00002   0.00080  -0.00015   0.00073   1.88963
+   A10        1.93803  -0.00012  -0.00026   0.00064   0.00038   1.93841
+   A11        1.91804  -0.00003   0.00010  -0.00017  -0.00007   1.91797
+   A12        1.94131   0.00017  -0.00008  -0.00009  -0.00017   1.94114
+   A13        1.88151   0.00012  -0.00004   0.00081   0.00077   1.88228
+   A14        1.89168  -0.00004   0.00024  -0.00038  -0.00014   1.89154
+   A15        1.89159  -0.00010   0.00005  -0.00080  -0.00076   1.89083
+   A16        1.88613  -0.00003   0.00015  -0.00028  -0.00013   1.88600
+    D1       -2.10568  -0.00007   0.00996  -0.00075   0.00921  -2.09647
+    D2        0.02514   0.00038   0.01547   0.00247   0.01793   0.04308
+    D3        2.05174   0.00052   0.01694   0.00365   0.02061   2.07236
+    D4        1.04719  -0.00053  -0.00000   0.00000   0.00000   1.04719
+    D5       -3.10517  -0.00008   0.00550   0.00322   0.00872  -3.09645
+    D6       -1.07857   0.00006   0.00698   0.00440   0.01140  -1.06716
+    D7        3.13659   0.00028   0.00550   0.00203   0.00752  -3.13908
+    D8        0.00578  -0.00015  -0.00406   0.00278  -0.00128   0.00450
+    D9        1.03038   0.00022   0.00234   0.00372   0.00602   1.03640
+   D10        3.11051   0.00027   0.00219   0.00502   0.00716   3.11768
+   D11       -1.07790   0.00024   0.00226   0.00383   0.00606  -1.07184
+   D12       -1.06108  -0.00018  -0.00001  -0.00243  -0.00247  -1.06355
+   D13        1.01905  -0.00012  -0.00016  -0.00113  -0.00132   1.01773
+   D14        3.11383  -0.00016  -0.00008  -0.00231  -0.00243   3.11140
+   D15        3.13250  -0.00009  -0.00102  -0.00101  -0.00196   3.13054
+   D16       -1.07055  -0.00003  -0.00117   0.00029  -0.00081  -1.07136
+   D17        1.02422  -0.00007  -0.00109  -0.00089  -0.00192   1.02230
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000890     0.000450     NO
+ RMS     Force            0.000263     0.000300     YES
+ Maximum Displacement     0.014617     0.001800     NO
+ RMS     Displacement     0.004840     0.001200     NO
+ Predicted change in Energy=-1.844142D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042580   -0.019007   -0.076838
+      2          6           0       -1.461348   -0.099959   -0.035454
+      3          6           0       -2.132718    1.270875   -0.176010
+      4          8           0        0.742701   -0.556393   -0.871850
+      5          8           0        0.535771    0.739881    0.901781
+      6          1           0       -1.766625   -0.767008   -0.829859
+      7          1           0       -1.741347   -0.549100    0.912515
+      8          1           0       -1.858578    1.745154   -1.112616
+      9          1           0       -3.210737    1.156553   -0.164521
+     10          1           0       -1.851476    1.929922    0.635413
+     11          1           0        1.484277    0.750784    0.817439
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506674   0.000000
+     3  C    2.530919   1.532867   0.000000
+     4  O    1.187854   2.401191   3.477231   0.000000
+     5  O    1.332983   2.360556   2.926504   2.206562   0.000000
+     6  H    2.097563   1.081308   2.171292   2.518499   3.251202
+     7  H    2.107657   1.085713   2.156471   3.058513   2.616649
+     8  H    2.792759   2.173134   1.085045   3.481629   3.286530
+     9  H    3.460304   2.157740   1.084125   4.366253   3.917517
+    10  H    2.809461   2.173173   1.082519   3.896583   2.680689
+    11  H    1.863008   3.182435   3.786831   2.261050   0.952311
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756129   0.000000
+     8  H    2.529697   3.062433   0.000000
+     9  H    2.495640   2.495669   1.753188   0.000000
+    10  H    3.070448   2.496891   1.757781   1.756584   0.000000
+    11  H    3.947866   3.478992   3.986046   4.813736   3.542703
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623694   -0.129360   -0.061680
+      2          6           0        0.766895   -0.501344   -0.506601
+      3          6           0        1.857697    0.152168    0.349409
+      4          8           0       -1.459445   -0.889804    0.304709
+      5          8           0       -0.839822    1.184618   -0.121615
+      6          1           0        0.835693   -1.579816   -0.469279
+      7          1           0        0.876840   -0.188894   -1.540555
+      8          1           0        1.761611   -0.136880    1.390822
+      9          1           0        2.835776   -0.164735    0.005520
+     10          1           0        1.808812    1.231894    0.288995
+     11          1           0       -1.729983    1.351133    0.172974
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1092858           3.9491002           3.1272285
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0280641771 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999999   -0.001229    0.000120   -0.000756 Ang=  -0.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844890793     A.U. after   11 cycles
+            NFock= 11  Conv=0.67D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000042910    0.000016359   -0.000158984
+      2        6          -0.000037410    0.000205334    0.000209599
+      3        6          -0.000025468   -0.000246459   -0.000292102
+      4        8          -0.000017104    0.000050521    0.000021686
+      5        8           0.000078909   -0.000072427    0.000077491
+      6        1           0.000013558   -0.000001735    0.000023460
+      7        1          -0.000056275   -0.000050493   -0.000012822
+      8        1          -0.000000236    0.000029247    0.000037849
+      9        1           0.000016215    0.000012765    0.000036308
+     10        1           0.000024061    0.000063174    0.000071948
+     11        1          -0.000039161   -0.000006285   -0.000014432
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000292102 RMS     0.000096069
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000123222 RMS     0.000047224
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.81D-05 DEPred=-1.84D-05 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 3.70D-02 DXNew= 2.7941D+00 1.1105D-01
+ Trust test= 9.83D-01 RLast= 3.70D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01773   0.02209   0.04391   0.05855
+     Eigenvalues ---    0.06567   0.06771   0.10348   0.13572   0.16462
+     Eigenvalues ---    0.16856   0.17790   0.18972   0.21776   0.27061
+     Eigenvalues ---    0.29490   0.39270   0.40934   0.45061   0.46207
+     Eigenvalues ---    0.47079   0.47955   0.51299   0.53864   0.56242
+     Eigenvalues ---    1.118451000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.36785582D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99795    0.00205
+ Iteration  1 RMS(Cart)=  0.00033947 RMS(Int)=  0.00000013
+ Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000005
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000031
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84720   0.00007   0.00000   0.00017   0.00017   2.84737
+    R2        2.24472  -0.00005   0.00000  -0.00003  -0.00003   2.24469
+    R3        2.51897   0.00002  -0.00000   0.00004   0.00004   2.51901
+    R4        2.89670  -0.00012   0.00000  -0.00032  -0.00032   2.89638
+    R5        2.04338  -0.00002   0.00000  -0.00002  -0.00001   2.04336
+    R6        2.05170   0.00002   0.00000   0.00001   0.00001   2.05171
+    R7        2.05044  -0.00002   0.00000  -0.00004  -0.00004   2.05040
+    R8        2.04870  -0.00002   0.00000  -0.00005  -0.00005   2.04865
+    R9        2.04566   0.00010  -0.00000   0.00021   0.00021   2.04587
+   R10        1.79961  -0.00004   0.00000  -0.00010  -0.00010   1.79951
+    A1        2.19248  -0.00001   0.00001  -0.00007  -0.00006   2.19241
+    A2        1.96031   0.00006  -0.00000   0.00012   0.00012   1.96043
+    A3        2.13040  -0.00005  -0.00000  -0.00005  -0.00006   2.13034
+    A4        1.96776   0.00007   0.00000   0.00030   0.00031   1.96806
+    A5        1.87001  -0.00004  -0.00001  -0.00040  -0.00041   1.86961
+    A6        1.87930   0.00001   0.00000   0.00048   0.00048   1.87978
+    A7        1.93978  -0.00006  -0.00001  -0.00013  -0.00014   1.93963
+    A8        1.91459   0.00003   0.00002   0.00011   0.00013   1.91472
+    A9        1.88963  -0.00002  -0.00000  -0.00038  -0.00038   1.88925
+   A10        1.93841   0.00005  -0.00000   0.00032   0.00032   1.93873
+   A11        1.91797   0.00001   0.00000   0.00001   0.00001   1.91798
+   A12        1.94114  -0.00001   0.00000  -0.00009  -0.00008   1.94105
+   A13        1.88228  -0.00000  -0.00000   0.00019   0.00018   1.88246
+   A14        1.89154  -0.00003   0.00000  -0.00022  -0.00022   1.89132
+   A15        1.89083  -0.00001   0.00000  -0.00022  -0.00022   1.89061
+   A16        1.88600  -0.00003   0.00000  -0.00022  -0.00022   1.88578
+    D1       -2.09647   0.00008  -0.00002   0.00065   0.00063  -2.09584
+    D2        0.04308   0.00002  -0.00004   0.00039   0.00036   0.04343
+    D3        2.07236  -0.00002  -0.00004  -0.00001  -0.00005   2.07231
+    D4        1.04719   0.00012  -0.00000   0.00000   0.00000   1.04720
+    D5       -3.09645   0.00006  -0.00002  -0.00025  -0.00027  -3.09671
+    D6       -1.06716   0.00003  -0.00002  -0.00066  -0.00068  -1.06784
+    D7       -3.13908  -0.00002  -0.00002   0.00064   0.00063  -3.13845
+    D8        0.00450   0.00003   0.00000   0.00002   0.00003   0.00453
+    D9        1.03640  -0.00006  -0.00001  -0.00001  -0.00002   1.03638
+   D10        3.11768  -0.00002  -0.00001   0.00044   0.00042   3.11810
+   D11       -1.07184  -0.00005  -0.00001   0.00011   0.00010  -1.07174
+   D12       -1.06355  -0.00001   0.00001   0.00039   0.00040  -1.06315
+   D13        1.01773   0.00002   0.00000   0.00083   0.00084   1.01857
+   D14        3.11140   0.00000   0.00000   0.00051   0.00051   3.11191
+   D15        3.13054   0.00003   0.00000   0.00088   0.00088   3.13142
+   D16       -1.07136   0.00006   0.00000   0.00132   0.00132  -1.07004
+   D17        1.02230   0.00004   0.00000   0.00099   0.00100   1.02330
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000119     0.000450     YES
+ RMS     Force            0.000038     0.000300     YES
+ Maximum Displacement     0.001251     0.001800     YES
+ RMS     Displacement     0.000339     0.001200     YES
+ Predicted change in Energy=-1.687301D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5067         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5329         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0813         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0857         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.085          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0825         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6196         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.3176         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.0627         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.7442         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              107.144          -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.676          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.141          -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              109.698          -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              108.2676         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0629         -DE/DX =    0.0001              !
+ ! A11   A(2,3,9)              109.8915         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.2189         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.8467         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3772         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3365         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0598         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -120.1189         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)              2.4681         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            118.7374         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             59.9998         -DE/DX =    0.0001              !
+ ! D5    D(5,1,2,6)           -177.4132         -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            -61.1439         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)          -179.8559         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.258          -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             59.3812         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.6298         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.4119         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -60.9368         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.3118         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.27           -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.3669         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -61.3846         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            58.5737         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02673382 RMS(Int)=  0.02006528
+ Iteration  2 RMS(Cart)=  0.00058582 RMS(Int)=  0.02006040
+ Iteration  3 RMS(Cart)=  0.00000186 RMS(Int)=  0.02006040
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02006040
+ Iteration  1 RMS(Cart)=  0.01519181 RMS(Int)=  0.01139600
+ Iteration  2 RMS(Cart)=  0.00863357 RMS(Int)=  0.01271738
+ Iteration  3 RMS(Cart)=  0.00490522 RMS(Int)=  0.01442980
+ Iteration  4 RMS(Cart)=  0.00278695 RMS(Int)=  0.01561390
+ Iteration  5 RMS(Cart)=  0.00158352 RMS(Int)=  0.01633908
+ Iteration  6 RMS(Cart)=  0.00089978 RMS(Int)=  0.01676565
+ Iteration  7 RMS(Cart)=  0.00051128 RMS(Int)=  0.01701234
+ Iteration  8 RMS(Cart)=  0.00029053 RMS(Int)=  0.01715384
+ Iteration  9 RMS(Cart)=  0.00016510 RMS(Int)=  0.01723466
+ Iteration 10 RMS(Cart)=  0.00009382 RMS(Int)=  0.01728072
+ Iteration 11 RMS(Cart)=  0.00005331 RMS(Int)=  0.01730694
+ Iteration 12 RMS(Cart)=  0.00003029 RMS(Int)=  0.01732185
+ Iteration 13 RMS(Cart)=  0.00001722 RMS(Int)=  0.01733033
+ Iteration 14 RMS(Cart)=  0.00000978 RMS(Int)=  0.01733515
+ Iteration 15 RMS(Cart)=  0.00000556 RMS(Int)=  0.01733789
+ Iteration 16 RMS(Cart)=  0.00000316 RMS(Int)=  0.01733944
+ Iteration 17 RMS(Cart)=  0.00000180 RMS(Int)=  0.01734033
+ Iteration 18 RMS(Cart)=  0.00000102 RMS(Int)=  0.01734083
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01734112
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047162    0.026535   -0.090443
+      2          6           0       -1.453318   -0.078258   -0.000043
+      3          6           0       -2.153835    1.270790   -0.197301
+      4          8           0        0.728451   -0.487596   -0.916662
+      5          8           0        0.571036    0.672452    0.952069
+      6          1           0       -1.777927   -0.727876   -0.801231
+      7          1           0       -1.691616   -0.557337    0.944792
+      8          1           0       -1.892181    1.710279   -1.154289
+      9          1           0       -3.229156    1.134449   -0.177065
+     10          1           0       -1.884553    1.970060    0.584255
+     11          1           0        1.518436    0.668203    0.855918
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506849   0.000000
+     3  C    2.530608   1.532829   0.000000
+     4  O    1.187908   2.401638   3.452097   0.000000
+     5  O    1.333598   2.359681   3.017281   2.205141   0.000000
+     6  H    2.098882   1.081331   2.121486   2.520514   3.248478
+     7  H    2.106174   1.085826   2.204557   3.053949   2.575273
+     8  H    2.779895   2.173419   1.085098   3.428532   3.403126
+     9  H    3.459659   2.157683   1.084120   4.340586   3.991222
+    10  H    2.822061   2.173240   1.082738   3.888523   2.801605
+    11  H    1.863326   3.181383   3.867552   2.258759   0.952276
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756454   0.000000
+     8  H    2.466232   3.096522   0.000000
+     9  H    2.442110   2.546514   1.753296   0.000000
+    10  H    3.034764   2.560263   1.757862   1.756648   0.000000
+    11  H    3.944768   3.437192   4.093796   4.880991   3.653624
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.609912   -0.128296   -0.037494
+      2          6           0        0.777365   -0.394676   -0.561995
+      3          6           0        1.873829    0.141354    0.365369
+      4          8           0       -1.398317   -0.955807    0.286182
+      5          8           0       -0.927810    1.165890   -0.087541
+      6          1           0        0.899181   -1.467808   -0.615121
+      7          1           0        0.828159    0.004332   -1.570574
+      8          1           0        1.788649   -0.286780    1.358789
+      9          1           0        2.849724   -0.121134   -0.027114
+     10          1           0        1.820687    1.219251    0.452742
+     11          1           0       -1.825074    1.261187    0.216872
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0607010           3.8933151           3.1185257
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7234207835 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.86D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999309   -0.033246   -0.003653   -0.016198 Ang=  -4.26 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523010.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843404011     A.U. after   12 cycles
+            NFock= 12  Conv=0.77D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002000076   -0.014672783    0.009531210
+      2        6          -0.001305144    0.002204315   -0.013633434
+      3        6          -0.000207827    0.001158837    0.008311606
+      4        8          -0.000467186    0.005372332   -0.003841834
+      5        8          -0.001082087    0.004713586   -0.002611923
+      6        1           0.003152336   -0.004558013    0.001393869
+      7        1          -0.002171851    0.005125291    0.000431280
+      8        1           0.000638415   -0.001228330    0.000137320
+      9        1           0.000013924    0.000346483    0.000203149
+     10        1          -0.000567710    0.001438161    0.000135290
+     11        1          -0.000002947    0.000100121   -0.000056534
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014672783 RMS     0.004656157
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007454434 RMS     0.002406603
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01773   0.02219   0.04418   0.05836
+     Eigenvalues ---    0.06581   0.06770   0.10358   0.13592   0.16466
+     Eigenvalues ---    0.16857   0.17775   0.18980   0.21666   0.27058
+     Eigenvalues ---    0.29468   0.39285   0.40912   0.45037   0.46208
+     Eigenvalues ---    0.47067   0.47951   0.51296   0.53871   0.56237
+     Eigenvalues ---    1.118431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.66921702D-03 EMin= 2.93198308D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04045939 RMS(Int)=  0.00184184
+ Iteration  2 RMS(Cart)=  0.00191140 RMS(Int)=  0.00055029
+ Iteration  3 RMS(Cart)=  0.00000224 RMS(Int)=  0.00055028
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055028
+ Iteration  1 RMS(Cart)=  0.00002004 RMS(Int)=  0.00001463
+ Iteration  2 RMS(Cart)=  0.00001137 RMS(Int)=  0.00001633
+ Iteration  3 RMS(Cart)=  0.00000645 RMS(Int)=  0.00001852
+ Iteration  4 RMS(Cart)=  0.00000366 RMS(Int)=  0.00002004
+ Iteration  5 RMS(Cart)=  0.00000208 RMS(Int)=  0.00002097
+ Iteration  6 RMS(Cart)=  0.00000118 RMS(Int)=  0.00002151
+ Iteration  7 RMS(Cart)=  0.00000067 RMS(Int)=  0.00002183
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84753  -0.00005   0.00000   0.00022   0.00022   2.84775
+    R2        2.24482   0.00008   0.00000  -0.00040  -0.00040   2.24442
+    R3        2.52013  -0.00018   0.00000  -0.00030  -0.00030   2.51984
+    R4        2.89663   0.00043   0.00000   0.00069   0.00069   2.89732
+    R5        2.04342   0.00076   0.00000   0.00033   0.00033   2.04375
+    R6        2.05191  -0.00141   0.00000  -0.00222  -0.00222   2.04969
+    R7        2.05054  -0.00046   0.00000  -0.00065  -0.00065   2.04989
+    R8        2.04869  -0.00005   0.00000  -0.00052  -0.00052   2.04817
+    R9        2.04608   0.00089   0.00000   0.00190   0.00190   2.04797
+   R10        1.79954   0.00000   0.00000  -0.00083  -0.00083   1.79871
+    A1        2.19287   0.00063   0.00000   0.00387   0.00215   2.19502
+    A2        1.95838  -0.00082   0.00000   0.00102  -0.00070   1.95768
+    A3        2.12709   0.00078   0.00000   0.00511   0.00339   2.13048
+    A4        1.96725   0.00043   0.00000  -0.01147  -0.01203   1.95522
+    A5        1.87157  -0.00300   0.00000  -0.00505  -0.00528   1.86629
+    A6        1.87698   0.00256   0.00000   0.01843   0.01730   1.89428
+    A7        1.87150   0.00645   0.00000   0.05585   0.05621   1.92770
+    A8        1.98231  -0.00640   0.00000  -0.05963  -0.05942   1.92289
+    A9        1.88997   0.00002   0.00000   0.00482   0.00561   1.89557
+   A10        1.93880  -0.00235   0.00000  -0.00122  -0.00122   1.93758
+   A11        1.91794   0.00046   0.00000   0.00117   0.00117   1.91911
+   A12        1.94105   0.00215   0.00000  -0.00020  -0.00020   1.94084
+   A13        1.88239   0.00062   0.00000   0.00203   0.00203   1.88442
+   A14        1.89132   0.00005   0.00000   0.00045   0.00045   1.89177
+   A15        1.89066  -0.00095   0.00000  -0.00219  -0.00219   1.88847
+   A16        1.88570   0.00000   0.00000  -0.00055  -0.00055   1.88515
+    D1       -2.02439  -0.00103   0.00000   0.10793   0.10784  -1.91655
+    D2        0.03121   0.00521   0.00000   0.16660   0.16650   0.19771
+    D3        2.06051   0.00500   0.00000   0.17890   0.17909   2.23959
+    D4        1.22173  -0.00745   0.00000   0.00000  -0.00000   1.22173
+    D5       -3.00586  -0.00122   0.00000   0.05866   0.05867  -2.94719
+    D6       -0.97656  -0.00143   0.00000   0.07096   0.07125  -0.90531
+    D7        3.09542   0.00317   0.00000   0.06275   0.06274  -3.12503
+    D8        0.05384  -0.00297   0.00000  -0.04045  -0.04045   0.01339
+    D9        1.00677   0.00079   0.00000   0.02090   0.02060   1.02737
+   D10        3.08841   0.00037   0.00000   0.02341   0.02310   3.11152
+   D11       -1.10139   0.00086   0.00000   0.02130   0.02100  -1.08039
+   D12       -1.04887   0.00011   0.00000  -0.00191  -0.00219  -1.05106
+   D13        1.03278  -0.00031   0.00000   0.00060   0.00031   1.03309
+   D14        3.12615   0.00018   0.00000  -0.00151  -0.00179   3.12436
+   D15       -3.13610  -0.00041   0.00000  -0.00974  -0.00914   3.13794
+   D16       -1.05445  -0.00083   0.00000  -0.00723  -0.00664  -1.06109
+   D17        1.03892  -0.00034   0.00000  -0.00933  -0.00874   1.03018
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004672     0.000450     NO
+ RMS     Force            0.001693     0.000300     NO
+ Maximum Displacement     0.143832     0.001800     NO
+ RMS     Displacement     0.040742     0.001200     NO
+ Predicted change in Energy=-1.462113D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.041937    0.006938   -0.083348
+      2          6           0       -1.459636   -0.095402   -0.007570
+      3          6           0       -2.139136    1.265516   -0.199588
+      4          8           0        0.722778   -0.411483   -0.961982
+      5          8           0        0.556805    0.641236    0.970522
+      6          1           0       -1.767853   -0.784280   -0.782232
+      7          1           0       -1.728435   -0.515094    0.955794
+      8          1           0       -1.876407    1.699679   -1.158321
+      9          1           0       -3.216246    1.148749   -0.169309
+     10          1           0       -1.851924    1.960577    0.580728
+     11          1           0        1.500616    0.685265    0.855307
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506963   0.000000
+     3  C    2.520835   1.533195   0.000000
+     4  O    1.187695   2.402862   3.403545   0.000000
+     5  O    1.333441   2.359096   3.004493   2.206884   0.000000
+     6  H    2.095186   1.081504   2.163097   2.524783   3.241647
+     7  H    2.118147   1.084648   2.161979   3.114007   2.561179
+     8  H    2.775064   2.172612   1.084755   3.354298   3.401881
+     9  H    3.453531   2.158645   1.083843   4.310285   3.974002
+    10  H    2.800788   2.174174   1.083741   3.825665   2.773910
+    11  H    1.862510   3.180737   3.833704   2.260625   0.951836
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759189   0.000000
+     8  H    2.514613   3.065387   0.000000
+     9  H    2.492010   2.499562   1.754092   0.000000
+    10  H    3.065774   2.506965   1.758681   1.755846   0.000000
+    11  H    3.940048   3.446408   4.060544   4.849066   3.597407
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613615   -0.132979   -0.075743
+      2          6           0        0.783226   -0.374108   -0.587241
+      3          6           0        1.849297    0.133982    0.390524
+      4          8           0       -1.369355   -0.968801    0.299595
+      5          8           0       -0.934608    1.161242   -0.080209
+      6          1           0        0.884453   -1.440547   -0.735940
+      7          1           0        0.889313    0.120725   -1.546589
+      8          1           0        1.753292   -0.349878    1.356628
+      9          1           0        2.838617   -0.083046    0.004700
+     10          1           0        1.769825    1.205082    0.535174
+     11          1           0       -1.817234    1.246754    0.265699
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9244967           3.9362125           3.1654314
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9536045374 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999916   -0.012329    0.002064   -0.003568 Ang=  -1.49 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844852693     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000016668   -0.000681037    0.002180939
+      2        6           0.000202802   -0.000631570   -0.002493915
+      3        6           0.000322942    0.000759345    0.001230482
+      4        8          -0.000325680    0.000325576   -0.000483851
+      5        8          -0.000554596    0.000376669   -0.000573402
+      6        1          -0.000252021   -0.000376353    0.000283937
+      7        1           0.000219433    0.000458318    0.000087332
+      8        1           0.000006818   -0.000137265   -0.000065582
+      9        1          -0.000115292   -0.000045847   -0.000049670
+     10        1          -0.000047900   -0.000149412   -0.000207097
+     11        1           0.000560161    0.000101576    0.000090828
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002493915 RMS     0.000702638
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000842279 RMS     0.000312582
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.46D-03 R= 9.91D-01
+ TightC=F SS=  1.41D+00  RLast= 3.07D-01 DXNew= 2.7941D+00 9.2153D-01
+ Trust test= 9.91D-01 RLast= 3.07D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01775   0.02184   0.04471   0.05873
+     Eigenvalues ---    0.06580   0.06760   0.10282   0.13667   0.16460
+     Eigenvalues ---    0.16879   0.17732   0.18881   0.21883   0.27195
+     Eigenvalues ---    0.29496   0.39258   0.40925   0.45054   0.46223
+     Eigenvalues ---    0.47075   0.47965   0.51298   0.53859   0.56244
+     Eigenvalues ---    1.118471000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.05985264D-05 EMin= 2.93232931D-03
+ Quartic linear search produced a step of  0.08842.
+ Iteration  1 RMS(Cart)=  0.00613389 RMS(Int)=  0.00006112
+ Iteration  2 RMS(Cart)=  0.00002994 RMS(Int)=  0.00005564
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005564
+ Iteration  1 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000065
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84775  -0.00039   0.00002  -0.00135  -0.00133   2.84642
+    R2        2.24442   0.00006  -0.00004   0.00032   0.00028   2.24470
+    R3        2.51984  -0.00015  -0.00003  -0.00075  -0.00078   2.51906
+    R4        2.89732   0.00019   0.00006   0.00056   0.00062   2.89794
+    R5        2.04375   0.00011   0.00003  -0.00013  -0.00010   2.04364
+    R6        2.04969  -0.00015  -0.00020   0.00019  -0.00001   2.04968
+    R7        2.04989   0.00000  -0.00006   0.00008   0.00003   2.04992
+    R8        2.04817   0.00012  -0.00005   0.00038   0.00033   2.04850
+    R9        2.04797  -0.00026   0.00017  -0.00086  -0.00069   2.04728
+   R10        1.79871   0.00055  -0.00007   0.00130   0.00122   1.79993
+    A1        2.19502  -0.00058   0.00019  -0.00204  -0.00202   2.19301
+    A2        1.95768   0.00029  -0.00006   0.00160   0.00138   1.95905
+    A3        2.13048   0.00028   0.00030   0.00044   0.00058   2.13106
+    A4        1.95522  -0.00055  -0.00106  -0.00251  -0.00365   1.95157
+    A5        1.86629   0.00042  -0.00047   0.00664   0.00615   1.87244
+    A6        1.89428  -0.00004   0.00153  -0.00454  -0.00315   1.89113
+    A7        1.92770   0.00053   0.00497   0.00128   0.00629   1.93399
+    A8        1.92289  -0.00026  -0.00525  -0.00083  -0.00609   1.91680
+    A9        1.89557  -0.00008   0.00050   0.00012   0.00070   1.89627
+   A10        1.93758  -0.00020  -0.00011  -0.00029  -0.00040   1.93718
+   A11        1.91911  -0.00002   0.00010  -0.00014  -0.00004   1.91907
+   A12        1.94084   0.00007  -0.00002  -0.00050  -0.00052   1.94032
+   A13        1.88442   0.00004   0.00018  -0.00053  -0.00035   1.88407
+   A14        1.89177   0.00008   0.00004   0.00073   0.00077   1.89254
+   A15        1.88847   0.00003  -0.00019   0.00077   0.00058   1.88904
+   A16        1.88515   0.00032  -0.00005   0.00194   0.00189   1.88704
+    D1       -1.91655  -0.00021   0.00954  -0.00086   0.00866  -1.90789
+    D2        0.19771   0.00039   0.01472   0.00357   0.01829   0.21600
+    D3        2.23959   0.00051   0.01584   0.00491   0.02075   2.26034
+    D4        1.22173  -0.00084  -0.00000   0.00000  -0.00000   1.22173
+    D5       -2.94719  -0.00024   0.00519   0.00444   0.00962  -2.93757
+    D6       -0.90531  -0.00013   0.00630   0.00577   0.01209  -0.89322
+    D7       -3.12503   0.00030   0.00555  -0.00198   0.00357  -3.12146
+    D8        0.01339  -0.00031  -0.00358  -0.00116  -0.00474   0.00865
+    D9        1.02737   0.00042   0.00182   0.00800   0.00979   1.03716
+   D10        3.11152   0.00034   0.00204   0.00707   0.00908   3.12060
+   D11       -1.08039   0.00041   0.00186   0.00762   0.00944  -1.07095
+   D12       -1.05106  -0.00011  -0.00019   0.00041   0.00019  -1.05088
+   D13        1.03309  -0.00019   0.00003  -0.00052  -0.00052   1.03256
+   D14        3.12436  -0.00012  -0.00016   0.00002  -0.00017   3.12419
+   D15        3.13794  -0.00018  -0.00081  -0.00002  -0.00077   3.13718
+   D16       -1.06109  -0.00026  -0.00059  -0.00096  -0.00148  -1.06257
+   D17        1.03018  -0.00019  -0.00077  -0.00041  -0.00112   1.02906
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000577     0.000450     NO
+ RMS     Force            0.000247     0.000300     YES
+ Maximum Displacement     0.019939     0.001800     NO
+ RMS     Displacement     0.006146     0.001200     NO
+ Predicted change in Energy=-2.021771D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040599    0.006734   -0.082747
+      2          6           0       -1.460277   -0.098344   -0.011003
+      3          6           0       -2.136731    1.264825   -0.200409
+      4          8           0        0.721698   -0.400932   -0.966426
+      5          8           0        0.553383    0.637711    0.973609
+      6          1           0       -1.770964   -0.791669   -0.780618
+      7          1           0       -1.727956   -0.510654    0.955847
+      8          1           0       -1.877871    1.696972   -1.161120
+      9          1           0       -3.214193    1.151304   -0.164583
+     10          1           0       -1.842936    1.958928    0.577795
+     11          1           0        1.497748    0.686824    0.859655
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506259   0.000000
+     3  C    2.517420   1.533523   0.000000
+     4  O    1.187845   2.401126   3.395901   0.000000
+     5  O    1.333030   2.359251   3.001384   2.206999   0.000000
+     6  H    2.099103   1.081450   2.167855   2.529934   3.243922
+     7  H    2.115219   1.084643   2.157858   3.115763   2.554127
+     8  H    2.774945   2.172629   1.084769   3.346172   3.404424
+     9  H    3.451146   2.159034   1.084018   4.306231   3.969117
+    10  H    2.791968   2.173817   1.083373   3.811942   2.764892
+    11  H    1.863847   3.181893   3.829786   2.262750   0.952482
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759583   0.000000
+     8  H    2.519830   3.062293   0.000000
+     9  H    2.497508   2.495269   1.754023   0.000000
+    10  H    3.068591   2.500995   1.758883   1.756055   0.000000
+    11  H    3.944733   3.442146   4.061864   4.844295   3.585786
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613027   -0.133195   -0.078954
+      2          6           0        0.783422   -0.373022   -0.590059
+      3          6           0        1.845190    0.134397    0.393237
+      4          8           0       -1.364489   -0.970883    0.301260
+      5          8           0       -0.935507    1.160240   -0.079709
+      6          1           0        0.887689   -1.437068   -0.752748
+      7          1           0        0.890725    0.135548   -1.542053
+      8          1           0        1.752152   -0.359415    1.354599
+      9          1           0        2.836523   -0.071951    0.006230
+     10          1           0        1.757051    1.203157    0.547126
+     11          1           0       -1.817687    1.245785    0.269094
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9059587           3.9459486           3.1735986
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0133816687 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.001395    0.000151   -0.000762 Ang=  -0.18 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872009     A.U. after   11 cycles
+            NFock= 11  Conv=0.34D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000225622   -0.000299850    0.000191560
+      2        6           0.000054016   -0.000100151   -0.000086260
+      3        6          -0.000076872    0.000250831    0.000188658
+      4        8           0.000003872   -0.000006692   -0.000083257
+      5        8           0.000034846    0.000234160   -0.000043835
+      6        1           0.000002128    0.000062195    0.000007142
+      7        1          -0.000009453   -0.000042326   -0.000029705
+      8        1           0.000005641   -0.000008082   -0.000025084
+      9        1          -0.000008363    0.000005810   -0.000019123
+     10        1           0.000004693   -0.000069150   -0.000049860
+     11        1          -0.000236129   -0.000026744   -0.000050236
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000299850 RMS     0.000115659
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000229485 RMS     0.000081661
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.93D-05 DEPred=-2.02D-05 R= 9.55D-01
+ TightC=F SS=  1.41D+00  RLast= 3.92D-02 DXNew= 2.7941D+00 1.1775D-01
+ Trust test= 9.55D-01 RLast= 3.92D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01770   0.02182   0.04594   0.05881
+     Eigenvalues ---    0.06584   0.06748   0.10265   0.13627   0.16483
+     Eigenvalues ---    0.16897   0.17644   0.19028   0.21839   0.27621
+     Eigenvalues ---    0.29453   0.39261   0.40625   0.44997   0.46194
+     Eigenvalues ---    0.47124   0.47933   0.51356   0.53840   0.56860
+     Eigenvalues ---    1.118711000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-7.18411923D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99268    0.00732
+ Iteration  1 RMS(Cart)=  0.00066629 RMS(Int)=  0.00000043
+ Iteration  2 RMS(Cart)=  0.00000047 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000039
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84642   0.00002   0.00001   0.00016   0.00017   2.84659
+    R2        2.24470   0.00007  -0.00000  -0.00001  -0.00001   2.24469
+    R3        2.51906  -0.00005   0.00001  -0.00005  -0.00004   2.51902
+    R4        2.89794   0.00018  -0.00000   0.00046   0.00046   2.89840
+    R5        2.04364  -0.00005   0.00000  -0.00010  -0.00010   2.04354
+    R6        2.04968  -0.00001   0.00000  -0.00007  -0.00007   2.04961
+    R7        2.04992   0.00002  -0.00000   0.00003   0.00003   2.04995
+    R8        2.04850   0.00001  -0.00000   0.00002   0.00002   2.04852
+    R9        2.04728  -0.00008   0.00001  -0.00014  -0.00013   2.04715
+   R10        1.79993  -0.00023  -0.00001  -0.00035  -0.00036   1.79957
+    A1        2.19301   0.00004   0.00001   0.00012   0.00013   2.19314
+    A2        1.95905  -0.00017  -0.00001  -0.00043  -0.00044   1.95861
+    A3        2.13106   0.00013  -0.00000   0.00031   0.00030   2.13136
+    A4        1.95157  -0.00006   0.00003  -0.00032  -0.00030   1.95127
+    A5        1.87244   0.00002  -0.00005  -0.00008  -0.00012   1.87231
+    A6        1.89113   0.00003   0.00002   0.00052   0.00054   1.89167
+    A7        1.93399   0.00005  -0.00005  -0.00043  -0.00048   1.93352
+    A8        1.91680  -0.00003   0.00004   0.00038   0.00042   1.91722
+    A9        1.89627  -0.00001  -0.00001  -0.00005  -0.00006   1.89622
+   A10        1.93718  -0.00002   0.00000  -0.00026  -0.00026   1.93693
+   A11        1.91907   0.00003   0.00000   0.00015   0.00015   1.91922
+   A12        1.94032  -0.00004   0.00000  -0.00016  -0.00015   1.94017
+   A13        1.88407  -0.00001   0.00000  -0.00000   0.00000   1.88407
+   A14        1.89254   0.00002  -0.00001   0.00008   0.00008   1.89261
+   A15        1.88904   0.00002  -0.00000   0.00020   0.00020   1.88924
+   A16        1.88704  -0.00014  -0.00001  -0.00054  -0.00055   1.88649
+    D1       -1.90789  -0.00003  -0.00006   0.00113   0.00106  -1.90683
+    D2        0.21600   0.00001  -0.00013   0.00035   0.00021   0.21621
+    D3        2.26034   0.00002  -0.00015   0.00051   0.00036   2.26071
+    D4        1.22173  -0.00020   0.00000   0.00000   0.00000   1.22173
+    D5       -2.93757  -0.00016  -0.00007  -0.00078  -0.00085  -2.93842
+    D6       -0.89322  -0.00015  -0.00009  -0.00061  -0.00070  -0.89392
+    D7       -3.12146   0.00010  -0.00003   0.00173   0.00171  -3.11975
+    D8        0.00865  -0.00006   0.00003   0.00065   0.00069   0.00934
+    D9        1.03716   0.00001  -0.00007  -0.00024  -0.00031   1.03685
+   D10        3.12060   0.00001  -0.00007  -0.00030  -0.00037   3.12023
+   D11       -1.07095   0.00002  -0.00007  -0.00006  -0.00012  -1.07108
+   D12       -1.05088  -0.00001  -0.00000   0.00037   0.00037  -1.05051
+   D13        1.03256  -0.00001   0.00000   0.00030   0.00030   1.03287
+   D14        3.12419   0.00000   0.00000   0.00055   0.00055   3.12474
+   D15        3.13718  -0.00001   0.00001   0.00046   0.00047   3.13764
+   D16       -1.06257  -0.00001   0.00001   0.00039   0.00040  -1.06217
+   D17        1.02906   0.00000   0.00001   0.00064   0.00065   1.02971
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000229     0.000450     YES
+ RMS     Force            0.000068     0.000300     YES
+ Maximum Displacement     0.002057     0.001800     NO
+ RMS     Displacement     0.000666     0.001200     YES
+ Predicted change in Energy=-3.584963D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040633    0.006320   -0.082565
+      2          6           0       -1.460328   -0.098704   -0.010602
+      3          6           0       -2.136465    1.264859   -0.200275
+      4          8           0        0.721641   -0.400589   -0.966653
+      5          8           0        0.553021    0.637555    0.973801
+      6          1           0       -1.771067   -0.791492   -0.780606
+      7          1           0       -1.728420   -0.511432    0.955913
+      8          1           0       -1.877137    1.696639   -1.161043
+      9          1           0       -3.213994    1.151797   -0.164732
+     10          1           0       -1.842400    1.958834    0.577846
+     11          1           0        1.497016    0.687912    0.858916
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506351   0.000000
+     3  C    2.517445   1.533766   0.000000
+     4  O    1.187838   2.401283   3.395559   0.000000
+     5  O    1.333007   2.358962   3.000883   2.207157   0.000000
+     6  H    2.099053   1.081397   2.167690   2.530023   3.243687
+     7  H    2.115669   1.084605   2.158351   3.116304   2.554499
+     8  H    2.774551   2.172671   1.084786   3.345116   3.403658
+     9  H    3.451300   2.159364   1.084028   4.306066   3.968767
+    10  H    2.791822   2.173870   1.083304   3.811386   2.764164
+    11  H    1.863331   3.181306   3.828437   2.262464   0.952292
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759474   0.000000
+     8  H    2.519282   3.062547   0.000000
+     9  H    2.497541   2.495818   1.754045   0.000000
+    10  H    3.068350   2.501627   1.758888   1.756132   0.000000
+    11  H    3.944241   3.442568   4.059885   4.843208   3.584124
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613220   -0.133211   -0.079341
+      2          6           0        0.783339   -0.372934   -0.590470
+      3          6           0        1.844905    0.134239    0.393548
+      4          8           0       -1.364497   -0.970787    0.301458
+      5          8           0       -0.935078    1.160356   -0.079816
+      6          1           0        0.887705   -1.436987   -0.752706
+      7          1           0        0.891067    0.135210   -1.542600
+      8          1           0        1.751161   -0.359905    1.354691
+      9          1           0        2.836457   -0.072152    0.007098
+     10          1           0        1.756595    1.202885    0.547632
+     11          1           0       -1.816527    1.245842    0.270327
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9037000           3.9465087           3.1742588
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0155624108 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000026    0.000031    0.000059 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872383     A.U. after    9 cycles
+            NFock=  9  Conv=0.81D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000020335   -0.000182646    0.000204310
+      2        6           0.000021834   -0.000056349   -0.000243040
+      3        6           0.000000523    0.000119560    0.000194173
+      4        8           0.000023425   -0.000017397   -0.000020457
+      5        8          -0.000028921    0.000178076   -0.000102305
+      6        1          -0.000014999    0.000006821   -0.000006937
+      7        1           0.000009165   -0.000008838    0.000003873
+      8        1           0.000000360   -0.000005007   -0.000009797
+      9        1           0.000006831   -0.000005618   -0.000006983
+     10        1          -0.000004633   -0.000026527   -0.000020465
+     11        1           0.000006751   -0.000002076    0.000007628
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000243040 RMS     0.000084659
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000196577 RMS     0.000048272
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -3.75D-07 DEPred=-3.58D-07 R= 1.05D+00
+ Trust test= 1.05D+00 RLast= 3.08D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00294   0.01843   0.02218   0.04612   0.05915
+     Eigenvalues ---    0.06620   0.06721   0.10229   0.13279   0.16254
+     Eigenvalues ---    0.17023   0.17339   0.18948   0.21673   0.27420
+     Eigenvalues ---    0.30019   0.38427   0.39285   0.44834   0.46069
+     Eigenvalues ---    0.46703   0.47860   0.51558   0.53899   0.57096
+     Eigenvalues ---    1.111171000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-4.75128115D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.95361    0.03826    0.00814
+ Iteration  1 RMS(Cart)=  0.00015645 RMS(Int)=  0.00000009
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000024
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84659  -0.00002   0.00000  -0.00005  -0.00005   2.84654
+    R2        2.24469   0.00003  -0.00000   0.00003   0.00003   2.24472
+    R3        2.51902  -0.00000   0.00001  -0.00001   0.00000   2.51902
+    R4        2.89840   0.00005  -0.00003   0.00021   0.00018   2.89858
+    R5        2.04354   0.00000   0.00001   0.00000   0.00001   2.04355
+    R6        2.04961   0.00000   0.00000   0.00000   0.00001   2.04961
+    R7        2.04995   0.00001  -0.00000   0.00002   0.00001   2.04996
+    R8        2.04852  -0.00001  -0.00000  -0.00001  -0.00001   2.04851
+    R9        2.04715  -0.00003   0.00001  -0.00009  -0.00008   2.04707
+   R10        1.79957   0.00001   0.00001  -0.00001  -0.00001   1.79957
+    A1        2.19314   0.00001   0.00001   0.00006   0.00007   2.19321
+    A2        1.95861  -0.00002   0.00001  -0.00007  -0.00006   1.95855
+    A3        2.13136   0.00000  -0.00002   0.00001  -0.00001   2.13135
+    A4        1.95127  -0.00005   0.00004  -0.00028  -0.00023   1.95104
+    A5        1.87231   0.00002  -0.00004   0.00019   0.00014   1.87246
+    A6        1.89167   0.00001   0.00000   0.00001   0.00001   1.89169
+    A7        1.93352   0.00008  -0.00003  -0.00007  -0.00010   1.93342
+    A8        1.91722  -0.00006   0.00003   0.00013   0.00016   1.91738
+    A9        1.89622  -0.00001  -0.00000   0.00003   0.00003   1.89624
+   A10        1.93693  -0.00001   0.00002  -0.00012  -0.00010   1.93683
+   A11        1.91922  -0.00001  -0.00001  -0.00000  -0.00001   1.91921
+   A12        1.94017  -0.00001   0.00001  -0.00004  -0.00003   1.94014
+   A13        1.88407   0.00000   0.00000  -0.00002  -0.00002   1.88406
+   A14        1.89261   0.00001  -0.00001   0.00008   0.00007   1.89269
+   A15        1.88924   0.00001  -0.00001   0.00010   0.00009   1.88932
+   A16        1.88649   0.00001   0.00001   0.00003   0.00004   1.88653
+    D1       -1.90683  -0.00008  -0.00012   0.00006  -0.00006  -1.90688
+    D2        0.21621   0.00000  -0.00016  -0.00008  -0.00024   0.21597
+    D3        2.26071   0.00001  -0.00019   0.00007  -0.00012   2.26059
+    D4        1.22173  -0.00020  -0.00000   0.00000   0.00000   1.22173
+    D5       -2.93842  -0.00011  -0.00004  -0.00014  -0.00018  -2.93860
+    D6       -0.89392  -0.00010  -0.00007   0.00000  -0.00006  -0.89398
+    D7       -3.11975   0.00005  -0.00011  -0.00014  -0.00025  -3.12000
+    D8        0.00934  -0.00006   0.00001  -0.00020  -0.00019   0.00914
+    D9        1.03685   0.00004  -0.00007  -0.00000  -0.00007   1.03679
+   D10        3.12023   0.00003  -0.00006  -0.00010  -0.00015   3.12007
+   D11       -1.07108   0.00004  -0.00007   0.00000  -0.00007  -1.07115
+   D12       -1.05051  -0.00001  -0.00002  -0.00000  -0.00002  -1.05053
+   D13        1.03287  -0.00002  -0.00001  -0.00010  -0.00011   1.03276
+   D14        3.12474  -0.00001  -0.00002  -0.00000  -0.00002   3.12472
+   D15        3.13764  -0.00002  -0.00002  -0.00008  -0.00009   3.13755
+   D16       -1.06217  -0.00003  -0.00001  -0.00017  -0.00018  -1.06235
+   D17        1.02971  -0.00002  -0.00002  -0.00008  -0.00010   1.02961
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000052     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.000382     0.001800     YES
+ RMS     Displacement     0.000156     0.001200     YES
+ Predicted change in Energy=-2.337381D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5064         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5338         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0814         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0848         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0833         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6575         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2202         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.118          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.7998         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.2757         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.3848         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.7825         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              109.8489         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.6452         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.9777         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.963          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1634         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9495         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4388         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2454         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0877         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -109.2532         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)             12.3878         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            129.5289         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             69.9999         -DE/DX =   -0.0002              !
+ ! D5    D(5,1,2,6)           -168.3591         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            -51.218          -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)          -178.7484         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.5351         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             59.4073         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            178.7759         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.3683         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -60.1897         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.1789         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.0347         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.7737         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.8577         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            58.9981         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02745420 RMS(Int)=  0.02005556
+ Iteration  2 RMS(Cart)=  0.00060865 RMS(Int)=  0.02005044
+ Iteration  3 RMS(Cart)=  0.00000197 RMS(Int)=  0.02005044
+ Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.02005044
+ Iteration  1 RMS(Cart)=  0.01555752 RMS(Int)=  0.01137999
+ Iteration  2 RMS(Cart)=  0.00882408 RMS(Int)=  0.01269998
+ Iteration  3 RMS(Cart)=  0.00500615 RMS(Int)=  0.01440869
+ Iteration  4 RMS(Cart)=  0.00284095 RMS(Int)=  0.01558903
+ Iteration  5 RMS(Cart)=  0.00161256 RMS(Int)=  0.01631123
+ Iteration  6 RMS(Cart)=  0.00091544 RMS(Int)=  0.01673569
+ Iteration  7 RMS(Cart)=  0.00051973 RMS(Int)=  0.01698095
+ Iteration  8 RMS(Cart)=  0.00029508 RMS(Int)=  0.01712151
+ Iteration  9 RMS(Cart)=  0.00016754 RMS(Int)=  0.01720173
+ Iteration 10 RMS(Cart)=  0.00009513 RMS(Int)=  0.01724741
+ Iteration 11 RMS(Cart)=  0.00005401 RMS(Int)=  0.01727339
+ Iteration 12 RMS(Cart)=  0.00003067 RMS(Int)=  0.01728815
+ Iteration 13 RMS(Cart)=  0.00001741 RMS(Int)=  0.01729654
+ Iteration 14 RMS(Cart)=  0.00000989 RMS(Int)=  0.01730130
+ Iteration 15 RMS(Cart)=  0.00000561 RMS(Int)=  0.01730401
+ Iteration 16 RMS(Cart)=  0.00000319 RMS(Int)=  0.01730555
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.01730642
+ Iteration 18 RMS(Cart)=  0.00000103 RMS(Int)=  0.01730691
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01730719
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.044700    0.055865   -0.089485
+      2          6           0       -1.451653   -0.074014    0.025804
+      3          6           0       -2.159097    1.264389   -0.221938
+      4          8           0        0.705336   -0.326252   -0.999812
+      5          8           0        0.591404    0.564435    1.015520
+      6          1           0       -1.778186   -0.749448   -0.753072
+      7          1           0       -1.680272   -0.517420    0.988987
+      8          1           0       -1.908345    1.660976   -1.200079
+      9          1           0       -3.233780    1.127816   -0.182399
+     10          1           0       -1.882436    1.997385    0.526310
+     11          1           0        1.534829    0.597967    0.890164
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506397   0.000000
+     3  C    2.516902   1.534007   0.000000
+     4  O    1.187918   2.401690   3.367522   0.000000
+     5  O    1.333629   2.358227   3.096207   2.206325   0.000000
+     6  H    2.100426   1.081427   2.117247   2.531375   3.235609
+     7  H    2.113595   1.084711   2.206912   3.111751   2.516272
+     8  H    2.761193   2.172912   1.084858   3.289455   3.515683
+     9  H    3.450528   2.159565   1.084047   4.277746   4.047770
+    10  H    2.804025   2.174114   1.083375   3.798013   2.900440
+    11  H    1.863887   3.180841   3.914841   2.261471   0.952308
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760169   0.000000
+     8  H    2.454974   3.096682   0.000000
+     9  H    2.443060   2.548006   1.754055   0.000000
+    10  H    3.031960   2.564993   1.759051   1.756289   0.000000
+    11  H    3.935965   3.404516   4.165880   4.916377   3.710587
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.598739   -0.129838   -0.055379
+      2          6           0        0.788492   -0.243726   -0.631445
+      3          6           0        1.864207    0.114129    0.401973
+      4          8           0       -1.296276   -1.039328    0.256743
+      5          8           0       -1.028320    1.132363   -0.025795
+      6          1           0        0.943340   -1.280228   -0.898223
+      7          1           0        0.831566    0.357615   -1.533182
+      8          1           0        1.787158   -0.520556    1.278419
+      9          1           0        2.850109   -0.026184   -0.026358
+     10          1           0        1.775191    1.146668    0.717630
+     11          1           0       -1.914358    1.135023    0.323230
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9055388           3.8906277           3.1551363
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7198379371 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.92D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.998941   -0.042391   -0.003755   -0.017506 Ang=  -5.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843276602     A.U. after   12 cycles
+            NFock= 12  Conv=0.81D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002423194   -0.016054100    0.007796104
+      2        6          -0.001450386    0.002392888   -0.013179051
+      3        6          -0.000445896    0.001594063    0.008498672
+      4        8          -0.000588499    0.005954909   -0.003012654
+      5        8          -0.000954014    0.005081814   -0.002276888
+      6        1           0.003371546   -0.004661431    0.001570412
+      7        1          -0.002401721    0.005116821    0.000227470
+      8        1           0.000689638   -0.001233929    0.000240254
+      9        1          -0.000008748    0.000346864    0.000181350
+     10        1          -0.000636143    0.001412544   -0.000006099
+     11        1           0.000001028    0.000049557   -0.000039569
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016054100 RMS     0.004702834
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007651016 RMS     0.002470244
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00294   0.01842   0.02234   0.04689   0.05882
+     Eigenvalues ---    0.06631   0.06720   0.10234   0.13300   0.16240
+     Eigenvalues ---    0.17025   0.17331   0.18946   0.21618   0.27447
+     Eigenvalues ---    0.29988   0.38401   0.39299   0.44823   0.46065
+     Eigenvalues ---    0.46686   0.47854   0.51557   0.53907   0.57095
+     Eigenvalues ---    1.111141000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63900239D-03 EMin= 2.93667410D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03980035 RMS(Int)=  0.00175488
+ Iteration  2 RMS(Cart)=  0.00175614 RMS(Int)=  0.00052667
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00052667
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00052667
+ Iteration  1 RMS(Cart)=  0.00001643 RMS(Int)=  0.00001176
+ Iteration  2 RMS(Cart)=  0.00000931 RMS(Int)=  0.00001312
+ Iteration  3 RMS(Cart)=  0.00000528 RMS(Int)=  0.00001488
+ Iteration  4 RMS(Cart)=  0.00000300 RMS(Int)=  0.00001610
+ Iteration  5 RMS(Cart)=  0.00000170 RMS(Int)=  0.00001684
+ Iteration  6 RMS(Cart)=  0.00000096 RMS(Int)=  0.00001728
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84668   0.00026   0.00000  -0.00086  -0.00086   2.84582
+    R2        2.24484   0.00007   0.00000   0.00019   0.00019   2.24502
+    R3        2.52019  -0.00035   0.00000  -0.00127  -0.00127   2.51892
+    R4        2.89885   0.00059   0.00000   0.00269   0.00269   2.90154
+    R5        2.04360   0.00076   0.00000   0.00092   0.00092   2.04452
+    R6        2.04981  -0.00138   0.00000  -0.00211  -0.00211   2.04770
+    R7        2.05008  -0.00051   0.00000  -0.00063  -0.00063   2.04945
+    R8        2.04855  -0.00003   0.00000  -0.00023  -0.00023   2.04832
+    R9        2.04728   0.00079   0.00000   0.00041   0.00041   2.04769
+   R10        1.79960   0.00001   0.00000   0.00012   0.00012   1.79972
+    A1        2.19363   0.00038   0.00000   0.00098  -0.00060   2.19303
+    A2        1.95699  -0.00026   0.00000   0.00301   0.00143   1.95843
+    A3        2.12897   0.00040   0.00000   0.00426   0.00268   2.13165
+    A4        1.95036   0.00108   0.00000  -0.01263  -0.01324   1.93712
+    A5        1.87409  -0.00330   0.00000  -0.00216  -0.00238   1.87170
+    A6        1.88869   0.00249   0.00000   0.01571   0.01449   1.90317
+    A7        1.86436   0.00655   0.00000   0.05654   0.05691   1.92127
+    A8        1.98544  -0.00676   0.00000  -0.05869  -0.05854   1.92689
+    A9        1.89714   0.00002   0.00000   0.00460   0.00538   1.90252
+   A10        1.93689  -0.00240   0.00000  -0.00362  -0.00362   1.93327
+   A11        1.91918   0.00045   0.00000   0.00080   0.00080   1.91999
+   A12        1.94014   0.00224   0.00000   0.00052   0.00052   1.94066
+   A13        1.88397   0.00065   0.00000   0.00166   0.00166   1.88563
+   A14        1.89269   0.00003   0.00000   0.00163   0.00163   1.89432
+   A15        1.88937  -0.00098   0.00000  -0.00089  -0.00089   1.88848
+   A16        1.88649  -0.00003   0.00000   0.00109   0.00109   1.88757
+    D1       -1.83530  -0.00112   0.00000   0.10320   0.10308  -1.73222
+    D2        0.20369   0.00540   0.00000   0.16333   0.16322   0.36691
+    D3        2.24867   0.00497   0.00000   0.17576   0.17591   2.42458
+    D4        1.39626  -0.00765   0.00000   0.00000  -0.00000   1.39626
+    D5       -2.84793  -0.00112   0.00000   0.06013   0.06015  -2.78779
+    D6       -0.80296  -0.00155   0.00000   0.07256   0.07284  -0.73012
+    D7        3.11389   0.00318   0.00000   0.05395   0.05400  -3.11529
+    D8        0.05844  -0.00307   0.00000  -0.04467  -0.04472   0.01372
+    D9        1.00798   0.00066   0.00000   0.02002   0.01969   1.02767
+   D10        3.09118   0.00024   0.00000   0.02031   0.01998   3.11117
+   D11       -1.10000   0.00074   0.00000   0.02006   0.01973  -1.08027
+   D12       -1.03688   0.00010   0.00000  -0.00461  -0.00490  -1.04178
+   D13        1.04632  -0.00033   0.00000  -0.00432  -0.00460   1.04172
+   D14        3.13832   0.00018   0.00000  -0.00457  -0.00486   3.13346
+   D15       -3.13010  -0.00032   0.00000  -0.01356  -0.01295   3.14013
+   D16       -1.04690  -0.00075   0.00000  -0.01327  -0.01265  -1.05955
+   D17        1.04510  -0.00024   0.00000  -0.01352  -0.01291   1.03219
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004850     0.000450     NO
+ RMS     Force            0.001739     0.000300     NO
+ Maximum Displacement     0.153191     0.001800     NO
+ RMS     Displacement     0.040031     0.001200     NO
+ Predicted change in Energy=-1.441307D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.038963    0.037338   -0.085738
+      2          6           0       -1.457843   -0.092198    0.017487
+      3          6           0       -2.144796    1.259635   -0.223733
+      4          8           0        0.694588   -0.245186   -1.035327
+      5          8           0        0.579750    0.533006    1.027202
+      6          1           0       -1.770342   -0.806728   -0.732396
+      7          1           0       -1.712728   -0.475765    0.998349
+      8          1           0       -1.892435    1.649805   -1.203669
+      9          1           0       -3.221303    1.142288   -0.176214
+     10          1           0       -1.850354    1.987432    0.523120
+     11          1           0        1.518999    0.612074    0.890918
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.505942   0.000000
+     3  C    2.506363   1.535430   0.000000
+     4  O    1.188016   2.400995   3.314404   0.000000
+     5  O    1.332957   2.358429   3.084799   2.207441   0.000000
+     6  H    2.098618   1.081912   2.160743   2.546168   3.227074
+     7  H    2.122955   1.083595   2.166052   3.159774   2.504777
+     8  H    2.753201   2.171328   1.084525   3.211233   3.512225
+     9  H    3.443608   2.161312   1.083926   4.242329   4.033292
+    10  H    2.782641   2.175911   1.083593   3.726938   2.876606
+    11  H    1.864051   3.181268   3.883964   2.263839   0.952372
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.763046   0.000000
+     8  H    2.504308   3.065815   0.000000
+     9  H    2.492647   2.504694   1.754744   0.000000
+    10  H    3.064319   2.512394   1.759989   1.755801   0.000000
+    11  H    3.932926   3.411596   4.135463   4.887776   3.657789
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.601674   -0.132457   -0.092455
+      2          6           0        0.793257   -0.213374   -0.654134
+      3          6           0        1.839494    0.103985    0.423927
+      4          8           0       -1.260995   -1.055867    0.259667
+      5          8           0       -1.039381    1.123855   -0.009581
+      6          1           0        0.932856   -1.221205   -1.021994
+      7          1           0        0.881767    0.479961   -1.482163
+      8          1           0        1.755190   -0.585847    1.256524
+      9          1           0        2.837377    0.011303    0.010968
+     10          1           0        1.721052    1.113450    0.799593
+     11          1           0       -1.911697    1.109510    0.372349
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7822043           3.9368237           3.2031820
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9684685113 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.86D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999862   -0.015843    0.001943   -0.004603 Ang=  -1.90 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844722502     A.U. after   12 cycles
+            NFock= 12  Conv=0.58D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000947772   -0.001961826    0.001761372
+      2        6          -0.000311773    0.000703807   -0.002448377
+      3        6          -0.000014170   -0.000400832    0.000744715
+      4        8          -0.000483590    0.000593088   -0.000244843
+      5        8          -0.000099931    0.000796347   -0.000355238
+      6        1           0.000013999   -0.000333646    0.000451195
+      7        1          -0.000042596    0.000348005   -0.000080775
+      8        1           0.000026078    0.000020466    0.000097430
+      9        1          -0.000043662    0.000040263    0.000088089
+     10        1           0.000068114    0.000160280    0.000087718
+     11        1          -0.000060242    0.000034048   -0.000101285
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002448377 RMS     0.000719584
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001101803 RMS     0.000323209
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.44D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.02D-01 DXNew= 2.7941D+00 9.0460D-01
+ Trust test= 1.00D+00 RLast= 3.02D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00294   0.01840   0.02225   0.04653   0.05929
+     Eigenvalues ---    0.06633   0.06726   0.10145   0.13241   0.16251
+     Eigenvalues ---    0.17006   0.17341   0.18923   0.21613   0.27534
+     Eigenvalues ---    0.30019   0.38435   0.39286   0.44830   0.46065
+     Eigenvalues ---    0.46700   0.47853   0.51568   0.53886   0.57095
+     Eigenvalues ---    1.111271000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.49753689D-06 EMin= 2.93715169D-03
+ Quartic linear search produced a step of  0.09926.
+ Iteration  1 RMS(Cart)=  0.00489672 RMS(Int)=  0.00006239
+ Iteration  2 RMS(Cart)=  0.00002652 RMS(Int)=  0.00005808
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005808
+ Iteration  1 RMS(Cart)=  0.00000157 RMS(Int)=  0.00000112
+ Iteration  2 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000125
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84582   0.00018  -0.00009   0.00034   0.00026   2.84608
+    R2        2.24502  -0.00021   0.00002  -0.00009  -0.00007   2.24495
+    R3        2.51892  -0.00014  -0.00013  -0.00054  -0.00067   2.51826
+    R4        2.90154  -0.00033   0.00027  -0.00129  -0.00102   2.90052
+    R5        2.04452  -0.00010   0.00009  -0.00056  -0.00047   2.04405
+    R6        2.04770  -0.00019  -0.00021  -0.00004  -0.00025   2.04745
+    R7        2.04945  -0.00007  -0.00006  -0.00007  -0.00013   2.04933
+    R8        2.04832   0.00004  -0.00002   0.00013   0.00011   2.04843
+    R9        2.04769   0.00019   0.00004   0.00023   0.00028   2.04797
+   R10        1.79972  -0.00004   0.00001   0.00007   0.00008   1.79980
+    A1        2.19303  -0.00058  -0.00006  -0.00220  -0.00243   2.19059
+    A2        1.95843   0.00036   0.00014   0.00128   0.00125   1.95968
+    A3        2.13165   0.00021   0.00027   0.00091   0.00100   2.13265
+    A4        1.93712   0.00027  -0.00131   0.00164   0.00025   1.93738
+    A5        1.87170  -0.00006  -0.00024   0.00294   0.00267   1.87437
+    A6        1.90317  -0.00007   0.00144  -0.00264  -0.00133   1.90184
+    A7        1.92127   0.00055   0.00565  -0.00004   0.00565   1.92692
+    A8        1.92689  -0.00063  -0.00581  -0.00029  -0.00609   1.92081
+    A9        1.90252  -0.00006   0.00053  -0.00161  -0.00099   1.90153
+   A10        1.93327   0.00002  -0.00036   0.00155   0.00120   1.93446
+   A11        1.91999   0.00005   0.00008  -0.00001   0.00007   1.92006
+   A12        1.94066   0.00001   0.00005  -0.00104  -0.00099   1.93967
+   A13        1.88563   0.00002   0.00016   0.00033   0.00050   1.88613
+   A14        1.89432  -0.00006   0.00016  -0.00058  -0.00042   1.89390
+   A15        1.88848  -0.00004  -0.00009  -0.00027  -0.00036   1.88812
+   A16        1.88757  -0.00016   0.00011  -0.00086  -0.00075   1.88682
+    D1       -1.73222  -0.00019   0.01023   0.00085   0.01106  -1.72117
+    D2        0.36691   0.00061   0.01620   0.00359   0.01978   0.38670
+    D3        2.42458   0.00047   0.01746   0.00191   0.01938   2.44396
+    D4        1.39626  -0.00110  -0.00000   0.00000   0.00000   1.39626
+    D5       -2.78779  -0.00031   0.00597   0.00275   0.00873  -2.77906
+    D6       -0.73012  -0.00044   0.00723   0.00106   0.00832  -0.72180
+    D7       -3.11529   0.00051   0.00536   0.00330   0.00867  -3.10662
+    D8        0.01372  -0.00038  -0.00444   0.00246  -0.00199   0.01173
+    D9        1.02767   0.00024   0.00195   0.00528   0.00720   1.03487
+   D10        3.11117   0.00030   0.00198   0.00667   0.00862   3.11978
+   D11       -1.08027   0.00029   0.00196   0.00565   0.00758  -1.07269
+   D12       -1.04178  -0.00021  -0.00049   0.00063   0.00011  -1.04167
+   D13        1.04172  -0.00015  -0.00046   0.00202   0.00153   1.04324
+   D14        3.13346  -0.00016  -0.00048   0.00101   0.00049   3.13395
+   D15        3.14013  -0.00009  -0.00128   0.00285   0.00163  -3.14142
+   D16       -1.05955  -0.00003  -0.00126   0.00424   0.00305  -1.05651
+   D17        1.03219  -0.00004  -0.00128   0.00322   0.00201   1.03420
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000581     0.000450     NO
+ RMS     Force            0.000200     0.000300     YES
+ Maximum Displacement     0.017121     0.001800     NO
+ RMS     Displacement     0.004906     0.001200     NO
+ Predicted change in Energy=-1.710846D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039269    0.035477   -0.084152
+      2          6           0       -1.458020   -0.093349    0.014856
+      3          6           0       -2.143589    1.258815   -0.224991
+      4          8           0        0.693697   -0.236127   -1.037696
+      5          8           0        0.578810    0.528067    1.030336
+      6          1           0       -1.770698   -0.812164   -0.730482
+      7          1           0       -1.714785   -0.470985    0.997383
+      8          1           0       -1.895074    1.648688   -1.205952
+      9          1           0       -3.220112    1.143486   -0.171904
+     10          1           0       -1.844280    1.986352    0.520391
+     11          1           0        1.517281    0.613440    0.892209
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506078   0.000000
+     3  C    2.506245   1.534888   0.000000
+     4  O    1.187978   2.399612   3.308404   0.000000
+     5  O    1.332604   2.359244   3.085660   2.207702   0.000000
+     6  H    2.100528   1.081662   2.164146   2.549401   3.227521
+     7  H    2.122010   1.083465   2.161084   3.161881   2.501953
+     8  H    2.757276   2.171654   1.084457   3.206645   3.518079
+     9  H    3.443682   2.160927   1.083983   4.239201   4.031864
+    10  H    2.778334   2.174837   1.083739   3.715962   2.873674
+    11  H    1.863288   3.181464   3.881574   2.263755   0.952416
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762115   0.000000
+     8  H    2.509449   3.062712   0.000000
+     9  H    2.497474   2.497951   1.755052   0.000000
+    10  H    3.066234   2.506551   1.759789   1.755736   0.000000
+    11  H    3.933991   3.410761   4.137413   4.884278   3.650099
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602459   -0.132325   -0.096197
+      2          6           0        0.793799   -0.209587   -0.655452
+      3          6           0        1.837518    0.103316    0.425575
+      4          8           0       -1.255633   -1.058723    0.259390
+      5          8           0       -1.042596    1.122380   -0.007725
+      6          1           0        0.934462   -1.212077   -1.036532
+      7          1           0        0.884609    0.494063   -1.474310
+      8          1           0        1.757921   -0.594291    1.252047
+      9          1           0        2.836081    0.021736    0.011767
+     10          1           0        1.712090    1.108591    0.810515
+     11          1           0       -1.912487    1.104300    0.379648
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7723634           3.9408310           3.2070494
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9981357992 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999997   -0.002040    0.000069   -0.000974 Ang=  -0.26 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523140.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844739667     A.U. after   10 cycles
+            NFock= 10  Conv=0.94D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000049516   -0.000570996    0.000403564
+      2        6          -0.000096718    0.000277042   -0.000575565
+      3        6          -0.000007978   -0.000127673    0.000214553
+      4        8           0.000039494    0.000042478   -0.000001888
+      5        8           0.000094415    0.000422703   -0.000195164
+      6        1          -0.000026957   -0.000043390    0.000037583
+      7        1          -0.000041212   -0.000102972    0.000000885
+      8        1           0.000009143    0.000031191    0.000034675
+      9        1           0.000002964    0.000014353    0.000028324
+     10        1           0.000035854    0.000065477    0.000044718
+     11        1          -0.000058520   -0.000008213    0.000008316
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000575565 RMS     0.000193133
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000425388 RMS     0.000106607
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.72D-05 DEPred=-1.71D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.75D-02 DXNew= 2.7941D+00 1.1260D-01
+ Trust test= 1.00D+00 RLast= 3.75D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00292   0.01845   0.02274   0.04655   0.05895
+     Eigenvalues ---    0.06600   0.06715   0.10120   0.13243   0.16230
+     Eigenvalues ---    0.16952   0.17338   0.18971   0.21688   0.27339
+     Eigenvalues ---    0.30061   0.38364   0.39287   0.44809   0.46071
+     Eigenvalues ---    0.46710   0.47828   0.51557   0.53942   0.57096
+     Eigenvalues ---    1.111111000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.93264277D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03557   -0.03557
+ Iteration  1 RMS(Cart)=  0.00046165 RMS(Int)=  0.00000031
+ Iteration  2 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000027
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84608   0.00010   0.00001   0.00023   0.00023   2.84631
+    R2        2.24495   0.00001  -0.00000   0.00006   0.00006   2.24501
+    R3        2.51826   0.00001  -0.00002   0.00004   0.00001   2.51827
+    R4        2.90052  -0.00008  -0.00004  -0.00028  -0.00031   2.90021
+    R5        2.04405   0.00001  -0.00002   0.00009   0.00007   2.04411
+    R6        2.04745   0.00005  -0.00001   0.00006   0.00005   2.04750
+    R7        2.04933  -0.00002  -0.00000  -0.00003  -0.00004   2.04929
+    R8        2.04843  -0.00000   0.00000  -0.00003  -0.00002   2.04841
+    R9        2.04797   0.00008   0.00001   0.00018   0.00019   2.04816
+   R10        1.79980  -0.00006   0.00000  -0.00012  -0.00012   1.79969
+    A1        2.19059  -0.00001  -0.00009   0.00002  -0.00007   2.19052
+    A2        1.95968   0.00011   0.00004   0.00029   0.00033   1.96001
+    A3        2.13265  -0.00011   0.00004  -0.00031  -0.00028   2.13238
+    A4        1.93738  -0.00000   0.00001   0.00005   0.00005   1.93743
+    A5        1.87437   0.00000   0.00009  -0.00013  -0.00004   1.87433
+    A6        1.90184   0.00001  -0.00005   0.00027   0.00023   1.90207
+    A7        1.92692   0.00017   0.00020  -0.00009   0.00011   1.92703
+    A8        1.92081  -0.00013  -0.00022   0.00058   0.00036   1.92117
+    A9        1.90153  -0.00005  -0.00004  -0.00071  -0.00074   1.90079
+   A10        1.93446   0.00004   0.00004   0.00015   0.00019   1.93466
+   A11        1.92006   0.00001   0.00000   0.00007   0.00007   1.92013
+   A12        1.93967  -0.00001  -0.00004  -0.00001  -0.00005   1.93962
+   A13        1.88613   0.00000   0.00002   0.00018   0.00020   1.88633
+   A14        1.89390  -0.00003  -0.00001  -0.00028  -0.00030   1.89360
+   A15        1.88812  -0.00001  -0.00001  -0.00011  -0.00013   1.88799
+   A16        1.88682  -0.00000  -0.00003   0.00001  -0.00002   1.88681
+    D1       -1.72117  -0.00014   0.00039   0.00022   0.00061  -1.72055
+    D2        0.38670   0.00007   0.00070   0.00005   0.00076   0.38746
+    D3        2.44396   0.00001   0.00069  -0.00071  -0.00002   2.44394
+    D4        1.39626  -0.00043   0.00000   0.00000   0.00000   1.39626
+    D5       -2.77906  -0.00022   0.00031  -0.00016   0.00015  -2.77891
+    D6       -0.72180  -0.00027   0.00030  -0.00093  -0.00063  -0.72243
+    D7       -3.10662   0.00013   0.00031  -0.00021   0.00010  -3.10652
+    D8        0.01173  -0.00014  -0.00007  -0.00042  -0.00049   0.01124
+    D9        1.03487   0.00005   0.00026   0.00033   0.00059   1.03546
+   D10        3.11978   0.00008   0.00031   0.00070   0.00101   3.12079
+   D11       -1.07269   0.00007   0.00027   0.00060   0.00087  -1.07183
+   D12       -1.04167  -0.00006   0.00000   0.00053   0.00053  -1.04114
+   D13        1.04324  -0.00003   0.00005   0.00090   0.00095   1.04419
+   D14        3.13395  -0.00004   0.00002   0.00079   0.00081   3.13476
+   D15       -3.14142  -0.00003   0.00006   0.00109   0.00115  -3.14028
+   D16       -1.05651   0.00000   0.00011   0.00146   0.00157  -1.05494
+   D17        1.03420  -0.00001   0.00007   0.00135   0.00142   1.03562
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000113     0.000450     YES
+ RMS     Force            0.000041     0.000300     YES
+ Maximum Displacement     0.001229     0.001800     YES
+ RMS     Displacement     0.000462     0.001200     YES
+ Predicted change in Energy=-1.951650D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5061         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.188          -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3326         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5349         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0817         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0835         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0845         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0837         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9524         -DE/DX =   -0.0001              !
+ ! A1    A(2,1,4)              125.5118         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2813         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.192          -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              111.0035         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.3934         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.9674         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.4043         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              110.0541         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.9499         -DE/DX =   -0.0001              !
+ ! A10   A(2,3,8)              110.8367         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0111         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.135          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0673         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.5125         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.1812         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.1071         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -98.6155         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)             22.1562         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)            140.0285         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             79.9998         -DE/DX =   -0.0004              !
+ ! D5    D(5,1,2,6)           -159.2285         -DE/DX =   -0.0002              !
+ ! D6    D(5,1,2,7)            -41.3562         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -177.996          -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.6721         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             59.2936         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            178.7504         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -61.4608         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.6833         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             59.7735         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.5623         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.9903         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.5335         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.2553         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02795344 RMS(Int)=  0.02005067
+ Iteration  2 RMS(Cart)=  0.00063408 RMS(Int)=  0.02004534
+ Iteration  3 RMS(Cart)=  0.00000210 RMS(Int)=  0.02004534
+ Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.02004534
+ Iteration  1 RMS(Cart)=  0.01580388 RMS(Int)=  0.01137185
+ Iteration  2 RMS(Cart)=  0.00895085 RMS(Int)=  0.01269119
+ Iteration  3 RMS(Cart)=  0.00507320 RMS(Int)=  0.01439805
+ Iteration  4 RMS(Cart)=  0.00287702 RMS(Int)=  0.01557657
+ Iteration  5 RMS(Cart)=  0.00163216 RMS(Int)=  0.01629736
+ Iteration  6 RMS(Cart)=  0.00092614 RMS(Int)=  0.01672082
+ Iteration  7 RMS(Cart)=  0.00052559 RMS(Int)=  0.01696541
+ Iteration  8 RMS(Cart)=  0.00029830 RMS(Int)=  0.01710554
+ Iteration  9 RMS(Cart)=  0.00016931 RMS(Int)=  0.01718549
+ Iteration 10 RMS(Cart)=  0.00009610 RMS(Int)=  0.01723100
+ Iteration 11 RMS(Cart)=  0.00005454 RMS(Int)=  0.01725687
+ Iteration 12 RMS(Cart)=  0.00003096 RMS(Int)=  0.01727157
+ Iteration 13 RMS(Cart)=  0.00001757 RMS(Int)=  0.01727992
+ Iteration 14 RMS(Cart)=  0.00000997 RMS(Int)=  0.01728466
+ Iteration 15 RMS(Cart)=  0.00000566 RMS(Int)=  0.01728735
+ Iteration 16 RMS(Cart)=  0.00000321 RMS(Int)=  0.01728887
+ Iteration 17 RMS(Cart)=  0.00000182 RMS(Int)=  0.01728974
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.01729023
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01729051
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043077    0.087971   -0.083402
+      2          6           0       -1.449173   -0.065572    0.052387
+      3          6           0       -2.167092    1.257603   -0.247043
+      4          8           0        0.676505   -0.157179   -1.058172
+      5          8           0        0.619321    0.450568    1.062908
+      6          1           0       -1.773546   -0.767311   -0.704228
+      7          1           0       -1.670394   -0.475288    1.030831
+      8          1           0       -1.923383    1.612341   -1.242482
+      9          1           0       -3.240672    1.117622   -0.193388
+     10          1           0       -1.889766    2.023280    0.468353
+     11          1           0        1.557624    0.517664    0.914236
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506261   0.000000
+     3  C    2.505926   1.534880   0.000000
+     4  O    1.188068   2.400050   3.278045   0.000000
+     5  O    1.333253   2.359284   3.182982   2.207172   0.000000
+     6  H    2.101678   1.081722   2.112859   2.549566   3.214314
+     7  H    2.120085   1.083587   2.209656   3.158016   2.470027
+     8  H    2.744838   2.171854   1.084496   3.150331   3.623518
+     9  H    3.443151   2.160977   1.083996   4.209186   4.113732
+    10  H    2.790293   2.174960   1.083957   3.697353   3.020337
+    11  H    1.863806   3.181788   3.971094   2.263223   0.952374
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762484   0.000000
+     8  H    2.444364   3.096797   0.000000
+     9  H    2.442620   2.549872   1.755163   0.000000
+    10  H    3.029167   2.570476   1.759817   1.755866   0.000000
+    11  H    3.920112   3.379297   4.238768   4.960890   3.788164
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.588168   -0.126554   -0.071788
+      2          6           0        0.792598   -0.063344   -0.670379
+      3          6           0        1.859968    0.074882    0.423911
+      4          8           0       -1.182866   -1.121536    0.188696
+      5          8           0       -1.137485    1.081306    0.058168
+      6          1           0        0.977799   -1.009895   -1.160137
+      7          1           0        0.816124    0.727110   -1.411183
+      8          1           0        1.801529   -0.749235    1.126441
+      9          1           0        2.849022    0.069134   -0.019694
+     10          1           0        1.740377    1.002681    0.971497
+     11          1           0       -2.008429    0.972145    0.427704
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8377388           3.8871517           3.1743467
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7227834896 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.89D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.998594   -0.049680   -0.003304   -0.018169 Ang=  -6.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523069.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843113335     A.U. after   12 cycles
+            NFock= 12  Conv=0.82D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002714841   -0.016974133    0.005718934
+      2        6          -0.001463431    0.002744538   -0.012607928
+      3        6          -0.000706421    0.001873624    0.008509246
+      4        8          -0.000692802    0.006374659   -0.002060843
+      5        8          -0.000801642    0.005253472   -0.001805697
+      6        1           0.003611009   -0.004793128    0.001805433
+      7        1          -0.002665162    0.005025401    0.000105773
+      8        1           0.000736166   -0.001212568    0.000352722
+      9        1          -0.000044615    0.000355849    0.000148947
+     10        1          -0.000702498    0.001385324   -0.000137805
+     11        1           0.000014553   -0.000033036   -0.000028782
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016974133 RMS     0.004691957
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007596647 RMS     0.002505205
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00292   0.01844   0.02274   0.04725   0.05859
+     Eigenvalues ---    0.06608   0.06714   0.10130   0.13265   0.16216
+     Eigenvalues ---    0.16952   0.17329   0.18968   0.21630   0.27381
+     Eigenvalues ---    0.30040   0.38329   0.39301   0.44799   0.46067
+     Eigenvalues ---    0.46692   0.47821   0.51558   0.53951   0.57095
+     Eigenvalues ---    1.111081000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.66103451D-03 EMin= 2.92373088D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03809041 RMS(Int)=  0.00166845
+ Iteration  2 RMS(Cart)=  0.00162179 RMS(Int)=  0.00049846
+ Iteration  3 RMS(Cart)=  0.00000173 RMS(Int)=  0.00049845
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049845
+ Iteration  1 RMS(Cart)=  0.00000758 RMS(Int)=  0.00000539
+ Iteration  2 RMS(Cart)=  0.00000430 RMS(Int)=  0.00000601
+ Iteration  3 RMS(Cart)=  0.00000244 RMS(Int)=  0.00000682
+ Iteration  4 RMS(Cart)=  0.00000138 RMS(Int)=  0.00000738
+ Iteration  5 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000772
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84642   0.00051   0.00000   0.00175   0.00175   2.84817
+    R2        2.24512   0.00001   0.00000   0.00048   0.00048   2.24560
+    R3        2.51948  -0.00050   0.00000  -0.00185  -0.00185   2.51764
+    R4        2.90050   0.00068   0.00000  -0.00138  -0.00138   2.89912
+    R5        2.04416   0.00076   0.00000   0.00159   0.00159   2.04575
+    R6        2.04768  -0.00126   0.00000  -0.00156  -0.00156   2.04612
+    R7        2.04940  -0.00055   0.00000  -0.00120  -0.00120   2.04820
+    R8        2.04846   0.00001   0.00000  -0.00022  -0.00022   2.04824
+    R9        2.04838   0.00071   0.00000   0.00222   0.00222   2.05060
+   R10        1.79973   0.00002   0.00000  -0.00082  -0.00082   1.79891
+    A1        2.19091   0.00014   0.00000  -0.00278  -0.00435   2.18656
+    A2        1.95887   0.00026   0.00000   0.00802   0.00645   1.96532
+    A3        2.13070   0.00005   0.00000   0.00190   0.00033   2.13103
+    A4        1.93684   0.00178   0.00000  -0.00663  -0.00716   1.92968
+    A5        1.87565  -0.00362   0.00000  -0.00479  -0.00519   1.87045
+    A6        1.89885   0.00240   0.00000   0.01549   0.01461   1.91346
+    A7        1.85723   0.00659   0.00000   0.05851   0.05882   1.91605
+    A8        1.98955  -0.00705   0.00000  -0.05658  -0.05635   1.93320
+    A9        1.90189   0.00001   0.00000  -0.00296  -0.00218   1.89971
+   A10        1.93471  -0.00243   0.00000  -0.00172  -0.00172   1.93299
+   A11        1.92012   0.00046   0.00000   0.00128   0.00128   1.92140
+   A12        1.93962   0.00232   0.00000   0.00074   0.00074   1.94036
+   A13        1.88624   0.00066   0.00000   0.00350   0.00350   1.88974
+   A14        1.89361  -0.00001   0.00000  -0.00135  -0.00136   1.89226
+   A15        1.88803  -0.00101   0.00000  -0.00242  -0.00242   1.88561
+   A16        1.88679  -0.00006   0.00000  -0.00017  -0.00017   1.88662
+    D1       -1.64878  -0.00116   0.00000   0.10296   0.10284  -1.54594
+    D2        0.37519   0.00559   0.00000   0.16672   0.16661   0.54180
+    D3        2.43197   0.00488   0.00000   0.16886   0.16897   2.60094
+    D4        1.57079  -0.00760   0.00000   0.00000  -0.00000   1.57079
+    D5       -2.68842  -0.00085   0.00000   0.06376   0.06377  -2.62465
+    D6       -0.63164  -0.00155   0.00000   0.06590   0.06613  -0.56551
+    D7        3.12731   0.00307   0.00000   0.05028   0.05039  -3.10549
+    D8        0.06061  -0.00312   0.00000  -0.04835  -0.04846   0.01215
+    D9        1.00727   0.00050   0.00000   0.01814   0.01798   1.02525
+   D10        3.09251   0.00007   0.00000   0.02224   0.02207   3.11459
+   D11       -1.10007   0.00060   0.00000   0.02053   0.02036  -1.07970
+   D12       -1.02805   0.00009   0.00000  -0.00641  -0.00675  -1.03480
+   D13        1.05719  -0.00034   0.00000  -0.00232  -0.00266   1.05453
+   D14       -3.13539   0.00019   0.00000  -0.00403  -0.00437  -3.13975
+   D15       -3.12479  -0.00022   0.00000  -0.00894  -0.00844  -3.13323
+   D16       -1.03954  -0.00064   0.00000  -0.00485  -0.00435  -1.04389
+   D17        1.05106  -0.00012   0.00000  -0.00656  -0.00606   1.04501
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005043     0.000450     NO
+ RMS     Force            0.001802     0.000300     NO
+ Maximum Displacement     0.155918     0.001800     NO
+ RMS     Displacement     0.038255     0.001200     NO
+ Predicted change in Energy=-1.447956D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039468    0.069207   -0.079602
+      2          6           0       -1.455242   -0.080190    0.043393
+      3          6           0       -2.155947    1.252638   -0.250198
+      4          8           0        0.663568   -0.074670   -1.080556
+      5          8           0        0.615527    0.418240    1.069872
+      6          1           0       -1.762839   -0.823257   -0.681302
+      7          1           0       -1.705002   -0.434811    1.035477
+      8          1           0       -1.912462    1.603237   -1.246465
+      9          1           0       -3.230976    1.130046   -0.186326
+     10          1           0       -1.861800    2.015581    0.463175
+     11          1           0        1.548206    0.525680    0.912532
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507185   0.000000
+     3  C    2.499891   1.534149   0.000000
+     4  O    1.188322   2.398468   3.225043   0.000000
+     5  O    1.332276   2.364356   3.181175   2.206719   0.000000
+     6  H    2.099250   1.082566   2.156322   2.570455   3.203834
+     7  H    2.130872   1.082759   2.168823   3.196470   2.472597
+     8  H    2.743145   2.169495   1.083860   3.078770   3.627722
+     9  H    3.439851   2.161174   1.083880   4.173543   4.108563
+    10  H    2.774491   2.175721   1.085130   3.623498   3.009440
+    11  H    1.862522   3.184837   3.949830   2.261726   0.951940
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761127   0.000000
+     8  H    2.495930   3.066584   0.000000
+     9  H    2.493155   2.504032   1.756782   0.000000
+    10  H    3.062454   2.521217   1.759393   1.755183   0.000000
+    11  H    3.914456   3.394263   4.218841   4.940985   3.748316
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.591993   -0.125615   -0.108413
+      2          6           0        0.797575   -0.022165   -0.682876
+      3          6           0        1.839876    0.061540    0.439717
+      4          8           0       -1.142072   -1.138903    0.179280
+      5          8           0       -1.157407    1.065615    0.081949
+      6          1           0        0.966270   -0.913433   -1.273749
+      7          1           0        0.860142    0.843589   -1.330118
+      8          1           0        1.782682   -0.809213    1.082578
+      9          1           0        2.837548    0.108212    0.018684
+     10          1           0        1.690220    0.947414    1.048270
+     11          1           0       -2.013778    0.927182    0.473938
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7563706           3.9221174           3.2113482
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9161518353 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.81D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999790   -0.019520    0.001821   -0.005929 Ang=  -2.35 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523141.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844545319     A.U. after   12 cycles
+            NFock= 12  Conv=0.61D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000827968   -0.001305538    0.001148467
+      2        6           0.000365575   -0.000586532   -0.002407593
+      3        6          -0.000053500    0.000960625    0.001542410
+      4        8          -0.000616502    0.000291326   -0.000104434
+      5        8          -0.001107613    0.000523789   -0.000049938
+      6        1           0.000082205   -0.000154617    0.000321572
+      7        1           0.000186348    0.000707654    0.000146754
+      8        1          -0.000016352   -0.000154011   -0.000111835
+      9        1          -0.000065770   -0.000009751   -0.000091321
+     10        1          -0.000119053   -0.000325512   -0.000241985
+     11        1           0.000516695    0.000052567   -0.000152098
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002407593 RMS     0.000706662
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000976077 RMS     0.000342514
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.43D-03 DEPred=-1.45D-03 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 2.98D-01 DXNew= 2.7941D+00 8.9333D-01
+ Trust test= 9.89D-01 RLast= 2.98D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00292   0.01845   0.02282   0.04749   0.05898
+     Eigenvalues ---    0.06612   0.06704   0.10093   0.13245   0.16231
+     Eigenvalues ---    0.16959   0.17333   0.18890   0.21584   0.27345
+     Eigenvalues ---    0.30061   0.38387   0.39296   0.44837   0.46071
+     Eigenvalues ---    0.46710   0.47842   0.51540   0.53928   0.57103
+     Eigenvalues ---    1.111171000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.83699682D-05 EMin= 2.92410661D-03
+ Quartic linear search produced a step of  0.07747.
+ Iteration  1 RMS(Cart)=  0.00436822 RMS(Int)=  0.00004633
+ Iteration  2 RMS(Cart)=  0.00001887 RMS(Int)=  0.00004290
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004290
+ Iteration  1 RMS(Cart)=  0.00000081 RMS(Int)=  0.00000057
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84817  -0.00049   0.00014  -0.00137  -0.00124   2.84693
+    R2        2.24560  -0.00027   0.00004  -0.00048  -0.00045   2.24516
+    R3        2.51764  -0.00028  -0.00014  -0.00077  -0.00091   2.51673
+    R4        2.89912   0.00032  -0.00011   0.00089   0.00078   2.89990
+    R5        2.04575  -0.00013   0.00012  -0.00098  -0.00085   2.04490
+    R6        2.04612  -0.00014  -0.00012   0.00035   0.00023   2.04635
+    R7        2.04820   0.00005  -0.00009   0.00019   0.00009   2.04829
+    R8        2.04824   0.00006  -0.00002   0.00034   0.00032   2.04856
+    R9        2.05060  -0.00042   0.00017  -0.00118  -0.00100   2.04959
+   R10        1.79891   0.00054  -0.00006   0.00114   0.00108   1.79998
+    A1        2.18656  -0.00044  -0.00034  -0.00130  -0.00176   2.18480
+    A2        1.96532  -0.00028   0.00050  -0.00101  -0.00063   1.96469
+    A3        2.13103   0.00070   0.00003   0.00237   0.00227   2.13330
+    A4        1.92968   0.00036  -0.00055   0.00203   0.00140   1.93108
+    A5        1.87045  -0.00005  -0.00040   0.00409   0.00364   1.87409
+    A6        1.91346  -0.00022   0.00113  -0.00523  -0.00418   1.90928
+    A7        1.91605   0.00050   0.00456   0.00102   0.00559   1.92164
+    A8        1.93320  -0.00074  -0.00437  -0.00332  -0.00767   1.92553
+    A9        1.89971   0.00017  -0.00017   0.00165   0.00156   1.90127
+   A10        1.93299  -0.00020  -0.00013   0.00017   0.00004   1.93303
+   A11        1.92140   0.00005   0.00010   0.00014   0.00024   1.92164
+   A12        1.94036   0.00001   0.00006  -0.00117  -0.00111   1.93925
+   A13        1.88974  -0.00000   0.00027  -0.00092  -0.00065   1.88909
+   A14        1.89226   0.00013  -0.00010   0.00119   0.00109   1.89335
+   A15        1.88561   0.00002  -0.00019   0.00061   0.00043   1.88604
+   A16        1.88662  -0.00012  -0.00001  -0.00069  -0.00071   1.88591
+    D1       -1.54594  -0.00040   0.00797  -0.00279   0.00516  -1.54078
+    D2        0.54180   0.00038   0.01291   0.00208   0.01498   0.55678
+    D3        2.60094   0.00044   0.01309   0.00355   0.01664   2.61758
+    D4        1.57079  -0.00098  -0.00000   0.00000  -0.00000   1.57079
+    D5       -2.62465  -0.00020   0.00494   0.00487   0.00981  -2.61484
+    D6       -0.56551  -0.00014   0.00512   0.00634   0.01148  -0.55403
+    D7       -3.10549   0.00029   0.00390  -0.00096   0.00296  -3.10253
+    D8        0.01215  -0.00028  -0.00375   0.00167  -0.00209   0.01006
+    D9        1.02525   0.00038   0.00139   0.00467   0.00605   1.03130
+   D10        3.11459   0.00028   0.00171   0.00372   0.00542   3.12000
+   D11       -1.07970   0.00034   0.00158   0.00382   0.00539  -1.07431
+   D12       -1.03480  -0.00009  -0.00052  -0.00222  -0.00278  -1.03758
+   D13        1.05453  -0.00019  -0.00021  -0.00317  -0.00341   1.05113
+   D14       -3.13975  -0.00013  -0.00034  -0.00306  -0.00343   3.14000
+   D15       -3.13323  -0.00015  -0.00065  -0.00281  -0.00342  -3.13665
+   D16       -1.04389  -0.00025  -0.00034  -0.00376  -0.00405  -1.04794
+   D17        1.04501  -0.00019  -0.00047  -0.00366  -0.00408   1.04093
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000713     0.000450     NO
+ RMS     Force            0.000260     0.000300     YES
+ Maximum Displacement     0.014566     0.001800     NO
+ RMS     Displacement     0.004371     0.001200     NO
+ Predicted change in Energy=-1.686222D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040214    0.068343   -0.079966
+      2          6           0       -1.454123   -0.080767    0.039837
+      3          6           0       -2.155894    1.252578   -0.251003
+      4          8           0        0.663620   -0.068473   -1.082061
+      5          8           0        0.613352    0.413784    1.071494
+      6          1           0       -1.763013   -0.828204   -0.679118
+      7          1           0       -1.702265   -0.427103    1.035381
+      8          1           0       -1.916124    1.603321   -1.248174
+      9          1           0       -3.230917    1.130242   -0.183763
+     10          1           0       -1.858856    2.014027    0.461961
+     11          1           0        1.546506    0.523952    0.915411
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506530   0.000000
+     3  C    2.500912   1.534562   0.000000
+     4  O    1.188086   2.396590   3.222653   0.000000
+     5  O    1.331795   2.362912   3.181399   2.207465   0.000000
+     6  H    2.101049   1.082114   2.160392   2.574509   3.202231
+     7  H    2.127369   1.082881   2.163768   3.195245   2.463834
+     8  H    2.747386   2.169924   1.083910   3.078566   3.632370
+     9  H    3.440742   2.161836   1.084049   4.172682   4.106992
+    10  H    2.772335   2.174893   1.084599   3.617139   3.007345
+    11  H    1.862061   3.183723   3.949580   2.262819   0.952510
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761840   0.000000
+     8  H    2.501915   3.063166   0.000000
+     9  H    2.497124   2.499682   1.756547   0.000000
+    10  H    3.064233   2.512459   1.759694   1.755161   0.000000
+    11  H    3.914558   3.387243   4.223263   4.939589   3.744653
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.593012   -0.125587   -0.109776
+      2          6           0        0.796311   -0.020238   -0.682763
+      3          6           0        1.839721    0.060317    0.439595
+      4          8           0       -1.139457   -1.140422    0.178416
+      5          8           0       -1.157820    1.064924    0.083491
+      6          1           0        0.965339   -0.903231   -1.285028
+      7          1           0        0.858145    0.855048   -1.317335
+      8          1           0        1.787220   -0.815230    1.076401
+      9          1           0        2.837005    0.113888    0.018031
+     10          1           0        1.686226    0.941410    1.053165
+     11          1           0       -2.013828    0.925146    0.477176
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7532690           3.9253804           3.2129112
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9482411092 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.001648   -0.000173   -0.000385 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523127.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844561254     A.U. after   10 cycles
+            NFock= 10  Conv=0.72D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000243495   -0.000486049    0.000325057
+      2        6          -0.000122527   -0.000163644   -0.000229461
+      3        6           0.000031453    0.000340134    0.000453482
+      4        8           0.000234324   -0.000002681   -0.000196944
+      5        8           0.000095280    0.000431550   -0.000122708
+      6        1          -0.000025665   -0.000032915   -0.000063740
+      7        1           0.000013702    0.000027703   -0.000092651
+      8        1          -0.000000932    0.000001982   -0.000051518
+      9        1           0.000072988   -0.000064057   -0.000019988
+     10        1          -0.000018740   -0.000062864   -0.000070034
+     11        1          -0.000036387    0.000010841    0.000068505
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000486049 RMS     0.000187908
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000419674 RMS     0.000121138
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.59D-05 DEPred=-1.69D-05 R= 9.45D-01
+ TightC=F SS=  1.41D+00  RLast= 3.29D-02 DXNew= 2.7941D+00 9.8755D-02
+ Trust test= 9.45D-01 RLast= 3.29D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00292   0.01842   0.02229   0.04874   0.05886
+     Eigenvalues ---    0.06577   0.06675   0.10094   0.13253   0.16215
+     Eigenvalues ---    0.16947   0.17336   0.18839   0.22662   0.27345
+     Eigenvalues ---    0.30261   0.38470   0.39410   0.44730   0.46079
+     Eigenvalues ---    0.46842   0.47780   0.51596   0.53875   0.57055
+     Eigenvalues ---    1.117141000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.90698622D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99954    0.00046
+ Iteration  1 RMS(Cart)=  0.00062938 RMS(Int)=  0.00000024
+ Iteration  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000036
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84693   0.00004   0.00000   0.00008   0.00008   2.84701
+    R2        2.24516   0.00029   0.00000   0.00027   0.00027   2.24542
+    R3        2.51673   0.00009   0.00000   0.00014   0.00014   2.51687
+    R4        2.89990   0.00009  -0.00000   0.00035   0.00035   2.90025
+    R5        2.04490   0.00007   0.00000   0.00021   0.00022   2.04511
+    R6        2.04635  -0.00010  -0.00000  -0.00021  -0.00021   2.04614
+    R7        2.04829   0.00005  -0.00000   0.00011   0.00011   2.04841
+    R8        2.04856  -0.00007  -0.00000  -0.00013  -0.00013   2.04842
+    R9        2.04959  -0.00010   0.00000  -0.00022  -0.00022   2.04937
+   R10        1.79998  -0.00005  -0.00000  -0.00012  -0.00012   1.79986
+    A1        2.18480   0.00012   0.00000   0.00040   0.00040   2.18520
+    A2        1.96469  -0.00002   0.00000  -0.00008  -0.00008   1.96460
+    A3        2.13330  -0.00011  -0.00000  -0.00033  -0.00033   2.13296
+    A4        1.93108  -0.00016  -0.00000  -0.00094  -0.00094   1.93014
+    A5        1.87409   0.00005  -0.00000   0.00013   0.00013   1.87422
+    A6        1.90928   0.00007   0.00000   0.00042   0.00042   1.90971
+    A7        1.92164   0.00019  -0.00000  -0.00006  -0.00006   1.92158
+    A8        1.92553  -0.00012   0.00000   0.00027   0.00027   1.92580
+    A9        1.90127  -0.00002  -0.00000   0.00020   0.00020   1.90147
+   A10        1.93303   0.00000  -0.00000  -0.00012  -0.00012   1.93290
+   A11        1.92164  -0.00010  -0.00000  -0.00055  -0.00055   1.92110
+   A12        1.93925   0.00003   0.00000   0.00017   0.00017   1.93942
+   A13        1.88909   0.00002   0.00000  -0.00004  -0.00004   1.88905
+   A14        1.89335   0.00000  -0.00000   0.00016   0.00016   1.89351
+   A15        1.88604   0.00005  -0.00000   0.00040   0.00040   1.88643
+   A16        1.88591   0.00011   0.00000   0.00051   0.00052   1.88643
+    D1       -1.54078  -0.00016  -0.00000   0.00062   0.00062  -1.54016
+    D2        0.55678   0.00001  -0.00001   0.00008   0.00008   0.55685
+    D3        2.61758   0.00005  -0.00001   0.00062   0.00061   2.61820
+    D4        1.57079  -0.00042   0.00000   0.00000   0.00000   1.57079
+    D5       -2.61484  -0.00025  -0.00000  -0.00054  -0.00054  -2.61538
+    D6       -0.55403  -0.00021  -0.00001  -0.00000  -0.00001  -0.55404
+    D7       -3.10253   0.00012  -0.00000   0.00064   0.00064  -3.10189
+    D8        0.01006  -0.00012   0.00000   0.00005   0.00005   0.01011
+    D9        1.03130   0.00008  -0.00000   0.00016   0.00016   1.03146
+   D10        3.12000   0.00005  -0.00000  -0.00032  -0.00032   3.11968
+   D11       -1.07431   0.00006  -0.00000  -0.00007  -0.00007  -1.07438
+   D12       -1.03758   0.00000   0.00000   0.00063   0.00063  -1.03695
+   D13        1.05113  -0.00003   0.00000   0.00014   0.00015   1.05127
+   D14        3.14000  -0.00002   0.00000   0.00039   0.00039   3.14039
+   D15       -3.13665  -0.00002   0.00000   0.00025   0.00025  -3.13640
+   D16       -1.04794  -0.00006   0.00000  -0.00023  -0.00023  -1.04818
+   D17        1.04093  -0.00005   0.00000   0.00001   0.00001   1.04094
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000289     0.000450     YES
+ RMS     Force            0.000073     0.000300     YES
+ Maximum Displacement     0.001789     0.001800     YES
+ RMS     Displacement     0.000629     0.001200     YES
+ Predicted change in Energy=-3.440417D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5065         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1881         -DE/DX =    0.0003              !
+ ! R3    R(1,5)                  1.3318         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5346         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0821         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0829         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0839         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0846         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.1797         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              112.5683         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.2289         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              110.6427         -DE/DX =   -0.0002              !
+ ! A5    A(1,2,6)              107.3777         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.3938         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              110.1018         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              110.3247         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.9348         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.7542         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.102          -DE/DX =   -0.0001              !
+ ! A12   A(2,3,10)             111.1107         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2369         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4809         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0619         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0549         -DE/DX =    0.0001              !
+ ! D1    D(4,1,2,3)            -88.2801         -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)             31.9009         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            149.9763         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)             89.9998         -DE/DX =   -0.0004              !
+ ! D5    D(5,1,2,6)           -149.8192         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)            -31.7437         -DE/DX =   -0.0002              !
+ ! D7    D(2,1,5,11)          -177.7618         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.5762         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             59.089          -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)            178.763          -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.5535         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.4489         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.2251         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.9086         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.7168         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.0428         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            59.6408         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02819069 RMS(Int)=  0.02005081
+ Iteration  2 RMS(Cart)=  0.00065957 RMS(Int)=  0.02004537
+ Iteration  3 RMS(Cart)=  0.00000223 RMS(Int)=  0.02004537
+ Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.02004537
+ Iteration  1 RMS(Cart)=  0.01591393 RMS(Int)=  0.01137264
+ Iteration  2 RMS(Cart)=  0.00900638 RMS(Int)=  0.01269215
+ Iteration  3 RMS(Cart)=  0.00510297 RMS(Int)=  0.01439929
+ Iteration  4 RMS(Cart)=  0.00289359 RMS(Int)=  0.01557815
+ Iteration  5 RMS(Cart)=  0.00164158 RMS(Int)=  0.01629926
+ Iteration  6 RMS(Cart)=  0.00093156 RMS(Int)=  0.01672298
+ Iteration  7 RMS(Cart)=  0.00052873 RMS(Int)=  0.01696776
+ Iteration  8 RMS(Cart)=  0.00030012 RMS(Int)=  0.01710802
+ Iteration  9 RMS(Cart)=  0.00017037 RMS(Int)=  0.01718806
+ Iteration 10 RMS(Cart)=  0.00009671 RMS(Int)=  0.01723362
+ Iteration 11 RMS(Cart)=  0.00005490 RMS(Int)=  0.01725953
+ Iteration 12 RMS(Cart)=  0.00003117 RMS(Int)=  0.01727426
+ Iteration 13 RMS(Cart)=  0.00001769 RMS(Int)=  0.01728262
+ Iteration 14 RMS(Cart)=  0.00001004 RMS(Int)=  0.01728737
+ Iteration 15 RMS(Cart)=  0.00000570 RMS(Int)=  0.01729006
+ Iteration 16 RMS(Cart)=  0.00000324 RMS(Int)=  0.01729159
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.01729246
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.01729296
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01729324
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043294    0.122746   -0.072185
+      2          6           0       -1.445605   -0.051129    0.078968
+      3          6           0       -2.178748    1.250746   -0.272580
+      4          8           0        0.646234    0.013372   -1.090275
+      5          8           0        0.653224    0.333834    1.093597
+      6          1           0       -1.763102   -0.781159   -0.654189
+      7          1           0       -1.661498   -0.429634    1.070279
+      8          1           0       -1.938450    1.566456   -1.281387
+      9          1           0       -3.250753    1.102581   -0.209926
+     10          1           0       -1.908546    2.048273    0.411013
+     11          1           0        1.586451    0.425614    0.926685
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506619   0.000000
+     3  C    2.500003   1.534915   0.000000
+     4  O    1.188279   2.397307   3.190649   0.000000
+     5  O    1.332524   2.362785   3.275246   2.207269   0.000000
+     6  H    2.102103   1.082251   2.108797   2.574170   3.183802
+     7  H    2.125244   1.082854   2.212350   3.192158   2.437492
+     8  H    2.733822   2.170264   1.084024   3.021455   3.725142
+     9  H    3.439447   2.161728   1.084008   4.141003   4.187026
+    10  H    2.784028   2.175329   1.084600   3.594661   3.157196
+    11  H    1.863009   3.184222   4.036806   2.263200   0.952468
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762862   0.000000
+     8  H    2.436272   3.097000   0.000000
+     9  H    2.441097   2.551928   1.756516   0.000000
+    10  H    3.026796   2.575982   1.759903   1.755397   0.000000
+    11  H    3.895506   3.361732   4.313007   5.014849   3.887666
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579414   -0.118836   -0.082660
+      2          6           0        0.788383    0.126530   -0.664749
+      3          6           0        1.863785    0.029243    0.426126
+      4          8           0       -1.066974   -1.187822    0.094994
+      5          8           0       -1.247891    1.011487    0.143456
+      6          1           0        0.993783   -0.676636   -1.360451
+      7          1           0        0.783654    1.066502   -1.202340
+      8          1           0        1.831196   -0.939110    0.912272
+      9          1           0        2.848170    0.157035   -0.009452
+     10          1           0        1.726721    0.797225    1.179634
+     11          1           0       -2.101132    0.784032    0.500439
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8824238           3.8786750           3.1687170
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7155546404 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.998551   -0.050827   -0.002394   -0.017535 Ang=  -6.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523069.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842996525     A.U. after   12 cycles
+            NFock= 12  Conv=0.78D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002732649   -0.017278361    0.003367592
+      2        6          -0.001325619    0.002800830   -0.011670602
+      3        6          -0.000923597    0.002338727    0.008481643
+      4        8          -0.000684685    0.006575703   -0.001173828
+      5        8          -0.000721723    0.005195085   -0.001159712
+      6        1           0.003862283   -0.004867005    0.002046099
+      7        1          -0.002881999    0.004980205   -0.000057919
+      8        1           0.000764747   -0.001201434    0.000420014
+      9        1          -0.000050177    0.000324145    0.000079122
+     10        1          -0.000796340    0.001255284   -0.000317706
+     11        1           0.000024461   -0.000123179   -0.000014702
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017278361 RMS     0.004592172
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007310024 RMS     0.002505355
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00292   0.01840   0.02232   0.04930   0.05859
+     Eigenvalues ---    0.06586   0.06680   0.10100   0.13278   0.16203
+     Eigenvalues ---    0.16948   0.17326   0.18838   0.22606   0.27387
+     Eigenvalues ---    0.30239   0.38445   0.39416   0.44723   0.46076
+     Eigenvalues ---    0.46823   0.47775   0.51598   0.53882   0.57055
+     Eigenvalues ---    1.117111000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.70269475D-03 EMin= 2.92435245D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03791814 RMS(Int)=  0.00165920
+ Iteration  2 RMS(Cart)=  0.00157531 RMS(Int)=  0.00049522
+ Iteration  3 RMS(Cart)=  0.00000160 RMS(Int)=  0.00049522
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049522
+ Iteration  1 RMS(Cart)=  0.00000955 RMS(Int)=  0.00000675
+ Iteration  2 RMS(Cart)=  0.00000541 RMS(Int)=  0.00000753
+ Iteration  3 RMS(Cart)=  0.00000307 RMS(Int)=  0.00000854
+ Iteration  4 RMS(Cart)=  0.00000174 RMS(Int)=  0.00000924
+ Iteration  5 RMS(Cart)=  0.00000099 RMS(Int)=  0.00000967
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84710   0.00058   0.00000   0.00101   0.00101   2.84811
+    R2        2.24552   0.00005   0.00000   0.00160   0.00160   2.24712
+    R3        2.51810  -0.00054   0.00000  -0.00183  -0.00183   2.51628
+    R4        2.90057   0.00080   0.00000   0.00150   0.00150   2.90207
+    R5        2.04516   0.00076   0.00000   0.00252   0.00252   2.04768
+    R6        2.04630  -0.00122   0.00000  -0.00256  -0.00256   2.04374
+    R7        2.04851  -0.00057   0.00000  -0.00043  -0.00043   2.04807
+    R8        2.04848   0.00001   0.00000  -0.00066  -0.00066   2.04782
+    R9        2.04960   0.00052   0.00000  -0.00063  -0.00063   2.04896
+   R10        1.79990   0.00001   0.00000  -0.00053  -0.00053   1.79937
+    A1        2.18557   0.00008   0.00000  -0.00235  -0.00382   2.18175
+    A2        1.96368   0.00042   0.00000   0.00693   0.00546   1.96914
+    A3        2.13163  -0.00010   0.00000   0.00179   0.00033   2.13196
+    A4        1.92961   0.00231   0.00000  -0.00676  -0.00739   1.92222
+    A5        1.87528  -0.00391   0.00000  -0.00440  -0.00482   1.87046
+    A6        1.90627   0.00235   0.00000   0.01375   0.01272   1.91899
+    A7        1.85131   0.00658   0.00000   0.06067   0.06101   1.91232
+    A8        1.99425  -0.00721   0.00000  -0.05915  -0.05893   1.93532
+    A9        1.90275  -0.00000   0.00000  -0.00033   0.00053   1.90329
+   A10        1.93294  -0.00247   0.00000  -0.00330  -0.00330   1.92964
+   A11        1.92110   0.00043   0.00000  -0.00236  -0.00236   1.91874
+   A12        1.93942   0.00239   0.00000   0.00198   0.00198   1.94140
+   A13        1.88895   0.00067   0.00000   0.00214   0.00213   1.89108
+   A14        1.89353  -0.00002   0.00000   0.00100   0.00100   1.89453
+   A15        1.88646  -0.00101   0.00000   0.00070   0.00070   1.88716
+   A16        1.88644  -0.00005   0.00000   0.00236   0.00236   1.88880
+    D1       -1.46819  -0.00113   0.00000   0.09933   0.09921  -1.36898
+    D2        0.54466   0.00570   0.00000   0.16551   0.16540   0.71006
+    D3        2.60627   0.00477   0.00000   0.17009   0.17021   2.77648
+    D4        1.74533  -0.00731   0.00000   0.00000  -0.00000   1.74533
+    D5       -2.52500  -0.00048   0.00000   0.06618   0.06619  -2.45882
+    D6       -0.46340  -0.00141   0.00000   0.07076   0.07100  -0.39240
+    D7        3.13182   0.00288   0.00000   0.04683   0.04692  -3.10445
+    D8        0.05960  -0.00309   0.00000  -0.04878  -0.04886   0.01074
+    D9        1.00356   0.00035   0.00000   0.01770   0.01750   1.02106
+   D10        3.09169  -0.00012   0.00000   0.01674   0.01654   3.10824
+   D11       -1.10234   0.00044   0.00000   0.01734   0.01714  -1.08519
+   D12       -1.02425   0.00013   0.00000  -0.00764  -0.00800  -1.03225
+   D13        1.06388  -0.00034   0.00000  -0.00860  -0.00896   1.05492
+   D14       -3.13015   0.00022   0.00000  -0.00799  -0.00836  -3.13851
+   D15       -3.12081  -0.00011   0.00000  -0.01381  -0.01325  -3.13405
+   D16       -1.03268  -0.00058   0.00000  -0.01477  -0.01420  -1.04688
+   D17        1.05648  -0.00002   0.00000  -0.01417  -0.01360   1.04288
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005181     0.000450     NO
+ RMS     Force            0.001866     0.000300     NO
+ Maximum Displacement     0.157206     0.001800     NO
+ RMS     Displacement     0.038041     0.001200     NO
+ Predicted change in Energy=-1.472656D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039535    0.103458   -0.072638
+      2          6           0       -1.451309   -0.066329    0.069036
+      3          6           0       -2.168061    1.247601   -0.274856
+      4          8           0        0.631948    0.096562   -1.103666
+      5          8           0        0.650158    0.300266    1.094173
+      6          1           0       -1.753166   -0.837939   -0.629289
+      7          1           0       -1.692513   -0.385578    1.073797
+      8          1           0       -1.928728    1.558615   -1.285103
+      9          1           0       -3.240978    1.112571   -0.204591
+     10          1           0       -1.882527    2.040802    0.407006
+     11          1           0        1.578142    0.431672    0.926131
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507154   0.000000
+     3  C    2.494682   1.535711   0.000000
+     4  O    1.189125   2.396189   3.138769   0.000000
+     5  O    1.331557   2.366740   3.273231   2.207334   0.000000
+     6  H    2.099967   1.083585   2.155746   2.605205   3.168879
+     7  H    2.133883   1.081501   2.170780   3.221323   2.441086
+     8  H    2.731595   2.168424   1.083794   2.954248   3.727606
+     9  H    3.434747   2.160461   1.083661   4.103677   4.181813
+    10  H    2.770863   2.177194   1.084265   3.519202   3.148993
+    11  H    1.863485   3.187505   4.017729   2.264433   0.952187
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.763182   0.000000
+     8  H    2.490860   3.065957   0.000000
+     9  H    2.489667   2.505288   1.757401   0.000000
+    10  H    3.062318   2.523496   1.760077   1.755292   0.000000
+    11  H    3.889583   3.374445   4.296242   4.996606   3.851625
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.583208   -0.115525   -0.117714
+      2          6           0        0.790400    0.171352   -0.667637
+      3          6           0        1.845691    0.012817    0.436735
+      4          8           0       -1.026416   -1.201423    0.078279
+      5          8           0       -1.266432    0.990968    0.168503
+      6          1           0        0.977112   -0.550095   -1.454281
+      7          1           0        0.818939    1.167372   -1.088083
+      8          1           0        1.817603   -0.989098    0.849029
+      9          1           0        2.835007    0.186837    0.030172
+     10          1           0        1.682030    0.721432    1.240918
+     11          1           0       -2.105198    0.735325    0.539688
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8209031           3.9135326           3.2001386
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8890460440 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999754   -0.021421    0.001703   -0.005575 Ang=  -2.54 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844408334     A.U. after   12 cycles
+            NFock= 12  Conv=0.59D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001800727   -0.001118202    0.000215866
+      2        6           0.000316596    0.001084813   -0.002834021
+      3        6          -0.000269798   -0.001057199    0.000194863
+      4        8          -0.001127918    0.000197072    0.000983595
+      5        8          -0.000839297    0.000378400    0.000129047
+      6        1           0.000011060   -0.000032928    0.000765293
+      7        1           0.000070605    0.000080521    0.000315176
+      8        1           0.000004237    0.000006125    0.000297380
+      9        1          -0.000311137    0.000330735    0.000068556
+     10        1           0.000068460    0.000213017    0.000236011
+     11        1           0.000276464   -0.000082355   -0.000371768
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002834021 RMS     0.000769568
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001415886 RMS     0.000419988
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.47D-03 R= 9.59D-01
+ TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 2.7941D+00 8.9682D-01
+ Trust test= 9.59D-01 RLast= 2.99D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00292   0.01844   0.02326   0.04991   0.05884
+     Eigenvalues ---    0.06588   0.06686   0.10029   0.13217   0.16208
+     Eigenvalues ---    0.16917   0.17332   0.18860   0.22444   0.27363
+     Eigenvalues ---    0.30267   0.38466   0.39455   0.44722   0.46078
+     Eigenvalues ---    0.46869   0.47758   0.51576   0.53890   0.57056
+     Eigenvalues ---    1.118131000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.53740801D-05 EMin= 2.92425478D-03
+ Quartic linear search produced a step of  0.04247.
+ Iteration  1 RMS(Cart)=  0.00532904 RMS(Int)=  0.00003113
+ Iteration  2 RMS(Cart)=  0.00002364 RMS(Int)=  0.00002496
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002496
+ Iteration  1 RMS(Cart)=  0.00000227 RMS(Int)=  0.00000161
+ Iteration  2 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000179
+ Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000204
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84811  -0.00005   0.00004  -0.00005  -0.00001   2.84810
+    R2        2.24712  -0.00142   0.00007  -0.00143  -0.00137   2.24575
+    R3        2.51628  -0.00043  -0.00008  -0.00071  -0.00079   2.51549
+    R4        2.90207  -0.00038   0.00006  -0.00188  -0.00181   2.90026
+    R5        2.04768  -0.00047   0.00011  -0.00168  -0.00158   2.04610
+    R6        2.04374   0.00025  -0.00011   0.00105   0.00094   2.04468
+    R7        2.04807  -0.00027  -0.00002  -0.00060  -0.00062   2.04745
+    R8        2.04782   0.00027  -0.00003   0.00064   0.00061   2.04843
+    R9        2.04896   0.00032  -0.00003   0.00071   0.00069   2.04965
+   R10        1.79937   0.00032  -0.00002   0.00071   0.00069   1.80006
+    A1        2.18175  -0.00057  -0.00016  -0.00174  -0.00196   2.17979
+    A2        1.96914   0.00012   0.00023   0.00007   0.00024   1.96938
+    A3        2.13196   0.00044   0.00001   0.00175   0.00170   2.13366
+    A4        1.92222   0.00117  -0.00031   0.00706   0.00670   1.92892
+    A5        1.87046  -0.00020  -0.00020   0.00276   0.00249   1.87295
+    A6        1.91899  -0.00055   0.00054  -0.00589  -0.00538   1.91361
+    A7        1.91232   0.00016   0.00259   0.00223   0.00480   1.91712
+    A8        1.93532  -0.00059  -0.00250  -0.00308  -0.00556   1.92976
+    A9        1.90329   0.00002   0.00002  -0.00295  -0.00288   1.90041
+   A10        1.92964  -0.00000  -0.00014   0.00164   0.00149   1.93113
+   A11        1.91874   0.00052  -0.00010   0.00271   0.00261   1.92135
+   A12        1.94140  -0.00016   0.00008  -0.00175  -0.00166   1.93973
+   A13        1.89108  -0.00013   0.00009   0.00010   0.00018   1.89126
+   A14        1.89453  -0.00002   0.00004  -0.00090  -0.00085   1.89368
+   A15        1.88716  -0.00022   0.00003  -0.00187  -0.00184   1.88532
+   A16        1.88880  -0.00059   0.00010  -0.00288  -0.00278   1.88602
+    D1       -1.36898  -0.00027   0.00421  -0.00328   0.00092  -1.36806
+    D2        0.71006   0.00046   0.00702   0.00497   0.01200   0.72206
+    D3        2.77648   0.00006   0.00723  -0.00018   0.00706   2.78353
+    D4        1.74533  -0.00058  -0.00000   0.00000   0.00000   1.74533
+    D5       -2.45882   0.00014   0.00281   0.00826   0.01108  -2.44774
+    D6       -0.39240  -0.00026   0.00302   0.00310   0.00613  -0.38626
+    D7       -3.10445   0.00008   0.00199  -0.00771  -0.00571  -3.11016
+    D8        0.01074  -0.00024  -0.00207  -0.00459  -0.00667   0.00407
+    D9        1.02106   0.00018   0.00074   0.00090   0.00164   1.02270
+   D10        3.10824   0.00035   0.00070   0.00377   0.00448   3.11271
+   D11       -1.08519   0.00031   0.00073   0.00209   0.00282  -1.08237
+   D12       -1.03225  -0.00036  -0.00034  -0.00799  -0.00836  -1.04061
+   D13        1.05492  -0.00019  -0.00038  -0.00512  -0.00552   1.04940
+   D14       -3.13851  -0.00023  -0.00035  -0.00680  -0.00718   3.13750
+   D15       -3.13405  -0.00012  -0.00056  -0.00381  -0.00435  -3.13841
+   D16       -1.04688   0.00005  -0.00060  -0.00094  -0.00152  -1.04840
+   D17        1.04288   0.00001  -0.00058  -0.00262  -0.00317   1.03970
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001416     0.000450     NO
+ RMS     Force            0.000402     0.000300     NO
+ Maximum Displacement     0.017012     0.001800     NO
+ RMS     Displacement     0.005327     0.001200     NO
+ Predicted change in Energy=-2.018186D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042436    0.104059   -0.072492
+      2          6           0       -1.449063   -0.063227    0.065161
+      3          6           0       -2.171187    1.247187   -0.276616
+      4          8           0        0.634982    0.098117   -1.102615
+      5          8           0        0.650540    0.298068    1.095627
+      6          1           0       -1.751230   -0.840352   -0.625581
+      7          1           0       -1.688360   -0.377565    1.072459
+      8          1           0       -1.934957    1.561461   -1.286232
+      9          1           0       -3.244097    1.110966   -0.203618
+     10          1           0       -1.886417    2.040317    0.406226
+     11          1           0        1.579853    0.422670    0.927680
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507150   0.000000
+     3  C    2.499707   1.534751   0.000000
+     4  O    1.188402   2.394364   3.142805   0.000000
+     5  O    1.331140   2.366586   3.278112   2.207372   0.000000
+     6  H    2.101203   1.082752   2.157767   2.608121   3.166552
+     7  H    2.130382   1.081998   2.166320   3.217940   2.434639
+     8  H    2.739939   2.168402   1.083465   2.963052   3.735533
+     9  H    3.439819   2.161740   1.083984   4.108688   4.185336
+    10  H    2.774660   2.175431   1.084629   3.522243   3.153864
+    11  H    1.861588   3.186592   4.024979   2.262789   0.952551
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761097   0.000000
+     8  H    2.497783   3.063340   0.000000
+     9  H    2.492859   2.502881   1.757511   0.000000
+    10  H    3.062867   2.515799   1.759566   1.754678   0.000000
+    11  H    3.886381   3.367870   4.307219   5.002407   3.860534
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.585143   -0.115647   -0.116660
+      2          6           0        0.789536    0.169638   -0.664722
+      3          6           0        1.849852    0.012578    0.433697
+      4          8           0       -1.027255   -1.201302    0.078765
+      5          8           0       -1.267547    0.991116    0.168534
+      6          1           0        0.974255   -0.543211   -1.458495
+      7          1           0        0.815941    1.169079   -1.078413
+      8          1           0        1.826668   -0.988832    0.846658
+      9          1           0        2.838056    0.190760    0.025378
+     10          1           0        1.686791    0.720749    1.238883
+     11          1           0       -2.108769    0.733530    0.533702
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8390159           3.9064762           3.1935660
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8778063669 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000203   -0.000422   -0.000104 Ang=  -0.05 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844427733     A.U. after   10 cycles
+            NFock= 10  Conv=0.85D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000092654   -0.000386915    0.000176259
+      2        6          -0.000120877    0.000494606   -0.000209874
+      3        6           0.000036809   -0.000270649    0.000079855
+      4        8           0.000129234    0.000040017   -0.000036655
+      5        8           0.000066285    0.000175025   -0.000097901
+      6        1          -0.000023585   -0.000117194   -0.000027850
+      7        1          -0.000059676   -0.000142562    0.000050717
+      8        1           0.000010964    0.000057340   -0.000002320
+      9        1          -0.000005458   -0.000001827    0.000012927
+     10        1           0.000060476    0.000093057    0.000053043
+     11        1          -0.000001517    0.000059101    0.000001798
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000494606 RMS     0.000145816
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000211047 RMS     0.000078753
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.94D-05 DEPred=-2.02D-05 R= 9.61D-01
+ TightC=F SS=  1.41D+00  RLast= 2.88D-02 DXNew= 2.7941D+00 8.6414D-02
+ Trust test= 9.61D-01 RLast= 2.88D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01881   0.02333   0.05150   0.05779
+     Eigenvalues ---    0.06493   0.06679   0.10001   0.13204   0.16120
+     Eigenvalues ---    0.16830   0.17334   0.18875   0.22486   0.27350
+     Eigenvalues ---    0.30450   0.38679   0.39946   0.44685   0.46105
+     Eigenvalues ---    0.46784   0.47766   0.51540   0.53877   0.57075
+     Eigenvalues ---    1.120541000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.74129413D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.94791    0.05209
+ Iteration  1 RMS(Cart)=  0.00072000 RMS(Int)=  0.00000102
+ Iteration  2 RMS(Cart)=  0.00000079 RMS(Int)=  0.00000059
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000026
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84810   0.00008   0.00000   0.00014   0.00014   2.84824
+    R2        2.24575   0.00010   0.00007   0.00006   0.00013   2.24589
+    R3        2.51549  -0.00002   0.00004  -0.00013  -0.00009   2.51540
+    R4        2.90026  -0.00018   0.00009  -0.00072  -0.00063   2.89963
+    R5        2.04610   0.00011   0.00008   0.00024   0.00032   2.04642
+    R6        2.04468   0.00010  -0.00005   0.00018   0.00014   2.04482
+    R7        2.04745   0.00002   0.00003  -0.00001   0.00002   2.04747
+    R8        2.04843   0.00001  -0.00003   0.00003   0.00000   2.04843
+    R9        2.04965   0.00012  -0.00004   0.00033   0.00029   2.04995
+   R10        1.80006   0.00001  -0.00004   0.00010   0.00007   1.80013
+    A1        2.17979   0.00005   0.00010  -0.00006   0.00004   2.17983
+    A2        1.96938   0.00011  -0.00001   0.00038   0.00037   1.96975
+    A3        2.13366  -0.00017  -0.00009  -0.00034  -0.00043   2.13323
+    A4        1.92892  -0.00002  -0.00035   0.00043   0.00008   1.92900
+    A5        1.87295  -0.00002  -0.00013  -0.00020  -0.00033   1.87262
+    A6        1.91361   0.00003   0.00028   0.00005   0.00033   1.91394
+    A7        1.91712   0.00010  -0.00025   0.00047   0.00022   1.91735
+    A8        1.92976  -0.00003   0.00029   0.00022   0.00051   1.93027
+    A9        1.90041  -0.00006   0.00015  -0.00101  -0.00086   1.89955
+   A10        1.93113   0.00006  -0.00008   0.00037   0.00030   1.93143
+   A11        1.92135  -0.00001  -0.00014   0.00016   0.00002   1.92137
+   A12        1.93973  -0.00002   0.00009  -0.00018  -0.00009   1.93964
+   A13        1.89126  -0.00000  -0.00001   0.00018   0.00017   1.89143
+   A14        1.89368  -0.00004   0.00004  -0.00043  -0.00039   1.89329
+   A15        1.88532   0.00001   0.00010  -0.00011  -0.00001   1.88531
+   A16        1.88602   0.00001   0.00014  -0.00012   0.00003   1.88605
+    D1       -1.36806  -0.00004  -0.00005   0.00085   0.00081  -1.36725
+    D2        0.72206   0.00006  -0.00063   0.00155   0.00092   0.72298
+    D3        2.78353  -0.00001  -0.00037   0.00026  -0.00011   2.78343
+    D4        1.74533  -0.00021  -0.00000   0.00000   0.00000   1.74533
+    D5       -2.44774  -0.00011  -0.00058   0.00069   0.00012  -2.44762
+    D6       -0.38626  -0.00018  -0.00032  -0.00059  -0.00091  -0.38718
+    D7       -3.11016   0.00013   0.00030   0.00258   0.00288  -3.10729
+    D8        0.00407  -0.00003   0.00035   0.00175   0.00210   0.00618
+    D9        1.02270  -0.00000  -0.00009   0.00026   0.00018   1.02288
+   D10        3.11271   0.00002  -0.00023   0.00082   0.00058   3.11330
+   D11       -1.08237   0.00002  -0.00015   0.00067   0.00052  -1.08185
+   D12       -1.04061  -0.00003   0.00044  -0.00004   0.00039  -1.04022
+   D13        1.04940  -0.00001   0.00029   0.00051   0.00080   1.05020
+   D14        3.13750  -0.00001   0.00037   0.00037   0.00074   3.13824
+   D15       -3.13841  -0.00001   0.00023   0.00076   0.00099  -3.13741
+   D16       -1.04840   0.00002   0.00008   0.00132   0.00140  -1.04699
+   D17        1.03970   0.00002   0.00017   0.00117   0.00134   1.04104
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000185     0.000450     YES
+ RMS     Force            0.000062     0.000300     YES
+ Maximum Displacement     0.003078     0.001800     NO
+ RMS     Displacement     0.000720     0.001200     YES
+ Predicted change in Energy=-4.863967D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042294    0.103593   -0.072251
+      2          6           0       -1.449350   -0.063211    0.065200
+      3          6           0       -2.170949    1.247088   -0.276638
+      4          8           0        0.634971    0.098203   -1.102384
+      5          8           0        0.650703    0.297474    1.095679
+      6          1           0       -1.751363   -0.840507   -0.625680
+      7          1           0       -1.689186   -0.378346    1.072198
+      8          1           0       -1.934842    1.561434   -1.286272
+      9          1           0       -3.243886    1.111317   -0.203199
+     10          1           0       -1.885567    2.040357    0.406032
+     11          1           0        1.579676    0.424299    0.927315
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507222   0.000000
+     3  C    2.499559   1.534419   0.000000
+     4  O    1.188473   2.394515   3.142448   0.000000
+     5  O    1.331095   2.366897   3.278222   2.207133   0.000000
+     6  H    2.101146   1.082920   2.157761   2.608259   3.166701
+     7  H    2.130740   1.082070   2.166446   3.218324   2.435644
+     8  H    2.740112   2.168329   1.083476   2.962904   3.735817
+     9  H    3.439714   2.161461   1.083984   4.108585   4.185361
+    10  H    2.774248   2.175189   1.084784   3.521419   3.153715
+    11  H    1.861593   3.186833   4.024136   2.262406   0.952587
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760752   0.000000
+     8  H    2.497872   3.063572   0.000000
+     9  H    2.493137   2.502564   1.757626   0.000000
+    10  H    3.062975   2.516439   1.759457   1.754796   0.000000
+    11  H    3.886817   3.369078   4.306377   5.001680   3.858923
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.585089   -0.115504   -0.117048
+      2          6           0        0.789854    0.169944   -0.664558
+      3          6           0        1.849649    0.012449    0.433837
+      4          8           0       -1.027103   -1.201245    0.078550
+      5          8           0       -1.267887    0.990870    0.168499
+      6          1           0        0.974466   -0.542773   -1.458705
+      7          1           0        0.816539    1.169234   -1.078784
+      8          1           0        1.826682   -0.989109    0.846480
+      9          1           0        2.837924    0.191334    0.025997
+     10          1           0        1.685991    0.720093    1.239576
+     11          1           0       -2.108164    0.732883    0.535649
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8399620           3.9063401           3.1937680
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8786386057 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000124    0.000049   -0.000038 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844428251     A.U. after    8 cycles
+            NFock=  8  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000046570   -0.000263546    0.000064298
+      2        6          -0.000029193    0.000088992   -0.000261280
+      3        6           0.000014681   -0.000030731    0.000156565
+      4        8           0.000001388    0.000007612    0.000009476
+      5        8           0.000018780    0.000226292   -0.000012485
+      6        1          -0.000009272   -0.000008315   -0.000000616
+      7        1          -0.000014463   -0.000043606    0.000045414
+      8        1           0.000002573    0.000014717   -0.000005701
+      9        1          -0.000004304    0.000008716   -0.000001726
+     10        1           0.000012064    0.000016916    0.000006779
+     11        1          -0.000038824   -0.000017047   -0.000000724
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000263546 RMS     0.000084798
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000198122 RMS     0.000048337
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -5.17D-07 DEPred=-4.86D-07 R= 1.06D+00
+ Trust test= 1.06D+00 RLast= 4.93D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00292   0.02139   0.02340   0.05053   0.05397
+     Eigenvalues ---    0.06331   0.06685   0.09889   0.13268   0.15911
+     Eigenvalues ---    0.16739   0.17395   0.18637   0.22468   0.27302
+     Eigenvalues ---    0.30477   0.37164   0.39747   0.44532   0.46047
+     Eigenvalues ---    0.46716   0.47762   0.51821   0.53116   0.57144
+     Eigenvalues ---    1.121111000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-5.27618223D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99422    0.00108    0.00470
+ Iteration  1 RMS(Cart)=  0.00013189 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000006
+ Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000016
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84824   0.00002  -0.00000   0.00006   0.00006   2.84830
+    R2        2.24589  -0.00001   0.00001  -0.00000   0.00000   2.24589
+    R3        2.51540   0.00001   0.00000   0.00002   0.00002   2.51543
+    R4        2.89963  -0.00004   0.00001  -0.00016  -0.00015   2.89948
+    R5        2.04642   0.00001   0.00001   0.00002   0.00002   2.04645
+    R6        2.04482   0.00006  -0.00001   0.00012   0.00012   2.04493
+    R7        2.04747   0.00001   0.00000   0.00002   0.00002   2.04749
+    R8        2.04843   0.00000  -0.00000   0.00001   0.00001   2.04844
+    R9        2.04995   0.00002  -0.00000   0.00007   0.00006   2.05001
+   R10        1.80013  -0.00004  -0.00000  -0.00007  -0.00008   1.80005
+    A1        2.17983   0.00000   0.00001   0.00000   0.00001   2.17985
+    A2        1.96975   0.00001  -0.00000   0.00005   0.00004   1.96979
+    A3        2.13323  -0.00001  -0.00001  -0.00005  -0.00006   2.13317
+    A4        1.92900  -0.00001  -0.00003   0.00005   0.00002   1.92902
+    A5        1.87262   0.00000  -0.00001  -0.00003  -0.00004   1.87258
+    A6        1.91394   0.00000   0.00002   0.00004   0.00006   1.91401
+    A7        1.91735   0.00008  -0.00002  -0.00003  -0.00005   1.91730
+    A8        1.93027  -0.00006   0.00002   0.00020   0.00022   1.93050
+    A9        1.89955  -0.00001   0.00002  -0.00024  -0.00022   1.89933
+   A10        1.93143   0.00001  -0.00001   0.00006   0.00005   1.93148
+   A11        1.92137   0.00001  -0.00001   0.00014   0.00012   1.92149
+   A12        1.93964  -0.00001   0.00001  -0.00003  -0.00002   1.93962
+   A13        1.89143  -0.00001  -0.00000  -0.00000  -0.00000   1.89142
+   A14        1.89329  -0.00001   0.00001  -0.00014  -0.00013   1.89316
+   A15        1.88531  -0.00000   0.00001  -0.00003  -0.00002   1.88529
+   A16        1.88605  -0.00002   0.00001  -0.00010  -0.00008   1.88597
+    D1       -1.36725  -0.00008  -0.00001   0.00008   0.00007  -1.36719
+    D2        0.72298   0.00002  -0.00006   0.00006  -0.00001   0.72298
+    D3        2.78343   0.00001  -0.00003  -0.00023  -0.00026   2.78316
+    D4        1.74533  -0.00020  -0.00000   0.00000   0.00000   1.74533
+    D5       -2.44762  -0.00011  -0.00005  -0.00002  -0.00007  -2.44770
+    D6       -0.38718  -0.00012  -0.00002  -0.00031  -0.00033  -0.38751
+    D7       -3.10729   0.00005   0.00001  -0.00045  -0.00044  -3.10773
+    D8        0.00618  -0.00007   0.00002  -0.00053  -0.00051   0.00567
+    D9        1.02288   0.00003  -0.00001  -0.00003  -0.00004   1.02284
+   D10        3.11330   0.00003  -0.00002   0.00010   0.00007   3.11337
+   D11       -1.08185   0.00003  -0.00002   0.00013   0.00011  -1.08174
+   D12       -1.04022  -0.00002   0.00004  -0.00000   0.00004  -1.04018
+   D13        1.05020  -0.00001   0.00002   0.00012   0.00014   1.05034
+   D14        3.13824  -0.00001   0.00003   0.00015   0.00018   3.13842
+   D15       -3.13741  -0.00002   0.00001   0.00019   0.00020  -3.13721
+   D16       -1.04699  -0.00001  -0.00000   0.00031   0.00031  -1.04668
+   D17        1.04104  -0.00001   0.00001   0.00034   0.00035   1.04139
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000058     0.000450     YES
+ RMS     Force            0.000015     0.000300     YES
+ Maximum Displacement     0.000437     0.001800     YES
+ RMS     Displacement     0.000132     0.001200     YES
+ Predicted change in Energy=-2.609348D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5072         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3311         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5344         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0829         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0821         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0835         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0848         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.8952         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.8583         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.225          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.5236         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.2932         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.661          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.8558         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              110.5965         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.8361         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6628         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0861         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1334         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3709         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4776         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0202         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0627         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -78.3379         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)             41.4238         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            159.4786         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             99.9999         -DE/DX =   -0.0002              !
+ ! D5    D(5,1,2,6)           -140.2384         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            -22.1835         -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)          -178.0346         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.3539         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             58.6067         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            178.3789         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.9853         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -59.6003         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.1719         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.8077         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.7606         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.9884         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.6474         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02822860 RMS(Int)=  0.02005402
+ Iteration  2 RMS(Cart)=  0.00068466 RMS(Int)=  0.02004851
+ Iteration  3 RMS(Cart)=  0.00000235 RMS(Int)=  0.02004851
+ Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.02004851
+ Iteration  1 RMS(Cart)=  0.01592292 RMS(Int)=  0.01137875
+ Iteration  2 RMS(Cart)=  0.00900976 RMS(Int)=  0.01269890
+ Iteration  3 RMS(Cart)=  0.00510547 RMS(Int)=  0.01440757
+ Iteration  4 RMS(Cart)=  0.00289579 RMS(Int)=  0.01558805
+ Iteration  5 RMS(Cart)=  0.00164340 RMS(Int)=  0.01631049
+ Iteration  6 RMS(Cart)=  0.00093297 RMS(Int)=  0.01673519
+ Iteration  7 RMS(Cart)=  0.00052975 RMS(Int)=  0.01698065
+ Iteration  8 RMS(Cart)=  0.00030083 RMS(Int)=  0.01712137
+ Iteration  9 RMS(Cart)=  0.00017085 RMS(Int)=  0.01720170
+ Iteration 10 RMS(Cart)=  0.00009703 RMS(Int)=  0.01724746
+ Iteration 11 RMS(Cart)=  0.00005511 RMS(Int)=  0.01727349
+ Iteration 12 RMS(Cart)=  0.00003130 RMS(Int)=  0.01728829
+ Iteration 13 RMS(Cart)=  0.00001778 RMS(Int)=  0.01729669
+ Iteration 14 RMS(Cart)=  0.00001010 RMS(Int)=  0.01730147
+ Iteration 15 RMS(Cart)=  0.00000573 RMS(Int)=  0.01730418
+ Iteration 16 RMS(Cart)=  0.00000326 RMS(Int)=  0.01730573
+ Iteration 17 RMS(Cart)=  0.00000185 RMS(Int)=  0.01730660
+ Iteration 18 RMS(Cart)=  0.00000105 RMS(Int)=  0.01730710
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01730738
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045416    0.159506   -0.057019
+      2          6           0       -1.440934   -0.030918    0.105537
+      3          6           0       -2.193276    1.244195   -0.297946
+      4          8           0        0.618724    0.180822   -1.097904
+      5          8           0        0.688929    0.216866    1.107549
+      6          1           0       -1.748203   -0.791250   -0.601765
+      7          1           0       -1.652234   -0.378853    1.108269
+      8          1           0       -1.951950    1.524542   -1.316387
+      9          1           0       -3.263082    1.081818   -0.232777
+     10          1           0       -1.938989    2.071827    0.355858
+     11          1           0        1.618097    0.323144    0.926586
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507290   0.000000
+     3  C    2.499267   1.534513   0.000000
+     4  O    1.188519   2.394848   3.110954   0.000000
+     5  O    1.331772   2.366800   3.367184   2.206864   0.000000
+     6  H    2.101846   1.082957   2.105572   2.606419   3.142876
+     7  H    2.128319   1.082210   2.214600   3.215227   2.415767
+     8  H    2.727417   2.168516   1.083538   2.908897   3.815721
+     9  H    3.439144   2.161680   1.084020   4.077826   4.261808
+    10  H    2.786629   2.175375   1.084940   3.497316   3.303312
+    11  H    1.862144   3.187029   4.107843   2.262203   0.952573
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761675   0.000000
+     8  H    2.432096   3.097047   0.000000
+     9  H    2.437087   2.554759   1.757636   0.000000
+    10  H    3.025004   2.579571   1.759571   1.754946   0.000000
+    11  H    3.861309   3.349758   4.384007   5.074015   4.004558
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.573039   -0.109815   -0.084753
+      2          6           0        0.776726    0.298679   -0.616908
+      3          6           0        1.875246   -0.013278    0.408112
+      4          8           0       -0.958900   -1.230512    0.003150
+      5          8           0       -1.350219    0.931905    0.205812
+      6          1           0        0.987932   -0.326664   -1.475473
+      7          1           0        0.740634    1.332097   -0.936163
+      8          1           0        1.868139   -1.065134    0.668119
+      9          1           0        2.848263    0.230356   -0.002961
+     10          1           0        1.739582    0.566010    1.315370
+     11          1           0       -2.185200    0.598666    0.520701
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0338580           3.8655389           3.1400151
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6950430669 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.66D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.998873   -0.044621   -0.001561   -0.016096 Ang=  -5.44 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522970.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842989147     A.U. after   12 cycles
+            NFock= 12  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002630454   -0.017110083    0.000965054
+      2        6          -0.001118894    0.002955862   -0.010684158
+      3        6          -0.001053667    0.002576938    0.008278287
+      4        8          -0.000642129    0.006629622   -0.000323875
+      5        8          -0.000702991    0.004916647   -0.000464287
+      6        1           0.004134867   -0.004927496    0.002295473
+      7        1          -0.003121554    0.004825851   -0.000112130
+      8        1           0.000788273   -0.001156357    0.000487412
+      9        1          -0.000076209    0.000296340    0.000024567
+     10        1          -0.000835027    0.001170716   -0.000437497
+     11        1          -0.000003124   -0.000178040   -0.000028846
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017110083 RMS     0.004453984
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007236791 RMS     0.002483382
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00292   0.02138   0.02336   0.05030   0.05423
+     Eigenvalues ---    0.06326   0.06689   0.09895   0.13288   0.15899
+     Eigenvalues ---    0.16737   0.17380   0.18640   0.22405   0.27348
+     Eigenvalues ---    0.30460   0.37145   0.39745   0.44526   0.46046
+     Eigenvalues ---    0.46697   0.47755   0.51821   0.53126   0.57142
+     Eigenvalues ---    1.121091000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.65417311D-03 EMin= 2.91890343D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03490224 RMS(Int)=  0.00141935
+ Iteration  2 RMS(Cart)=  0.00132175 RMS(Int)=  0.00044063
+ Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00044062
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044062
+ Iteration  1 RMS(Cart)=  0.00000364 RMS(Int)=  0.00000259
+ Iteration  2 RMS(Cart)=  0.00000207 RMS(Int)=  0.00000290
+ Iteration  3 RMS(Cart)=  0.00000117 RMS(Int)=  0.00000328
+ Iteration  4 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000355
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84837   0.00052   0.00000   0.00159   0.00159   2.84996
+    R2        2.24598   0.00009   0.00000   0.00016   0.00016   2.24614
+    R3        2.51668  -0.00057   0.00000  -0.00228  -0.00228   2.51441
+    R4        2.89981   0.00078   0.00000  -0.00280  -0.00280   2.89700
+    R5        2.04649   0.00079   0.00000   0.00181   0.00181   2.04830
+    R6        2.04508  -0.00105   0.00000  -0.00006  -0.00006   2.04502
+    R7        2.04759  -0.00058   0.00000  -0.00095  -0.00095   2.04664
+    R8        2.04850   0.00003   0.00000   0.00013   0.00013   2.04863
+    R9        2.05024   0.00043   0.00000   0.00091   0.00091   2.05115
+   R10        1.80010  -0.00002   0.00000  -0.00060  -0.00060   1.79950
+    A1        2.18021   0.00015   0.00000  -0.00399  -0.00521   2.17500
+    A2        1.96885   0.00032   0.00000   0.00738   0.00615   1.97500
+    A3        2.13173  -0.00008   0.00000   0.00255   0.00133   2.13305
+    A4        1.92851   0.00263   0.00000   0.00340   0.00276   1.93127
+    A5        1.87345  -0.00418   0.00000  -0.00674  -0.00754   1.86590
+    A6        1.91036   0.00237   0.00000   0.00967   0.00902   1.91938
+    A7        1.84686   0.00658   0.00000   0.06246   0.06269   1.90955
+    A8        1.99880  -0.00724   0.00000  -0.05845  -0.05816   1.94065
+    A9        1.90079  -0.00005   0.00000  -0.00648  -0.00558   1.89520
+   A10        1.93151  -0.00246   0.00000  -0.00169  -0.00169   1.92982
+   A11        1.92152   0.00041   0.00000   0.00139   0.00139   1.92290
+   A12        1.93962   0.00242   0.00000   0.00106   0.00106   1.94068
+   A13        1.89132   0.00066   0.00000   0.00211   0.00211   1.89343
+   A14        1.89319  -0.00004   0.00000  -0.00148  -0.00148   1.89171
+   A15        1.88530  -0.00099   0.00000  -0.00138  -0.00138   1.88392
+   A16        1.88600  -0.00005   0.00000  -0.00107  -0.00107   1.88493
+    D1       -1.29509  -0.00105   0.00000   0.09062   0.09053  -1.20456
+    D2        0.71087   0.00579   0.00000   0.16275   0.16261   0.87348
+    D3        2.77132   0.00464   0.00000   0.15646   0.15652   2.92784
+    D4        1.91986  -0.00692   0.00000   0.00000   0.00000   1.91986
+    D5       -2.35737  -0.00008   0.00000   0.07213   0.07209  -2.28528
+    D6       -0.29692  -0.00123   0.00000   0.06584   0.06600  -0.23092
+    D7        3.12585   0.00270   0.00000   0.03271   0.03286  -3.12448
+    D8        0.05529  -0.00300   0.00000  -0.05472  -0.05487   0.00042
+    D9        0.99494   0.00019   0.00000   0.01436   0.01440   1.00934
+   D10        3.08537  -0.00029   0.00000   0.01680   0.01684   3.10221
+   D11       -1.10970   0.00029   0.00000   0.01666   0.01670  -1.09300
+   D12       -1.02768   0.00018   0.00000  -0.01394  -0.01443  -1.04211
+   D13        1.06275  -0.00031   0.00000  -0.01150  -0.01199   1.05076
+   D14       -3.13233   0.00027   0.00000  -0.01164  -0.01213   3.13873
+   D15       -3.12140  -0.00003   0.00000  -0.01446  -0.01401  -3.13542
+   D16       -1.03097  -0.00051   0.00000  -0.01202  -0.01157  -1.04254
+   D17        1.05714   0.00007   0.00000  -0.01216  -0.01171   1.04543
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005296     0.000450     NO
+ RMS     Force            0.001918     0.000300     NO
+ Maximum Displacement     0.143457     0.001800     NO
+ RMS     Displacement     0.034986     0.001200     NO
+ Predicted change in Energy=-1.435824D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045470    0.142277   -0.059068
+      2          6           0       -1.443892   -0.039811    0.092953
+      3          6           0       -2.188286    1.241001   -0.301479
+      4          8           0        0.609063    0.256736   -1.099281
+      5          8           0        0.688920    0.185116    1.104782
+      6          1           0       -1.732821   -0.844159   -0.573694
+      7          1           0       -1.678851   -0.331955    1.108117
+      8          1           0       -1.950863    1.520642   -1.320498
+      9          1           0       -3.259102    1.088977   -0.227364
+     10          1           0       -1.921827    2.066461    0.351018
+     11          1           0        1.614690    0.316416    0.924513
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508133   0.000000
+     3  C    2.501124   1.533029   0.000000
+     4  O    1.188604   2.392486   3.070900   0.000000
+     5  O    1.330568   2.371346   3.372059   2.206672   0.000000
+     6  H    2.097668   1.083916   2.151613   2.640574   3.121141
+     7  H    2.135532   1.082179   2.172711   3.233220   2.423575
+     8  H    2.734308   2.165613   1.083037   2.863497   3.825451
+     9  H    3.441622   2.161423   1.084090   4.051612   4.263620
+    10  H    2.782250   2.175179   1.085421   3.432765   3.305091
+    11  H    1.860164   3.189564   4.101286   2.260661   0.952254
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758908   0.000000
+     8  H    2.489486   3.066639   0.000000
+     9  H    2.487266   2.509930   1.758626   0.000000
+    10  H    3.059825   2.526784   1.758615   1.754510   0.000000
+    11  H    3.846738   3.361772   4.382169   5.067299   3.987294
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.578764   -0.105469   -0.113986
+      2          6           0        0.776775    0.334086   -0.607718
+      3          6           0        1.865910   -0.027773    0.408658
+      4          8           0       -0.925243   -1.237751   -0.010682
+      5          8           0       -1.367484    0.911347    0.224269
+      6          1           0        0.960654   -0.194204   -1.536143
+      7          1           0        0.769239    1.396921   -0.811273
+      8          1           0        1.868625   -1.093734    0.600203
+      9          1           0        2.840880    0.255678    0.028737
+     10          1           0        1.710947    0.488945    1.350532
+     11          1           0       -2.192063    0.552563    0.537525
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0253407           3.8852855           3.1541887
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8166501726 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999817   -0.018548    0.000966   -0.004634 Ang=  -2.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844403144     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000014651   -0.000620169    0.000432409
+      2        6           0.000020688   -0.000186919   -0.000960925
+      3        6          -0.000144839    0.000610894    0.000624457
+      4        8           0.000074102    0.000311875   -0.000042191
+      5        8          -0.000522089   -0.000052559   -0.000085334
+      6        1          -0.000000485   -0.000351628    0.000379123
+      7        1           0.000171312    0.000492943   -0.000185348
+      8        1          -0.000010011   -0.000045675    0.000003038
+      9        1           0.000045786   -0.000072015   -0.000029314
+     10        1          -0.000077544   -0.000190384   -0.000132258
+     11        1           0.000428428    0.000103637   -0.000003655
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000960925 RMS     0.000327538
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000431495 RMS     0.000192719
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.44D-03 R= 9.85D-01
+ TightC=F SS=  1.41D+00  RLast= 2.87D-01 DXNew= 2.7941D+00 8.5964D-01
+ Trust test= 9.85D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00292   0.02141   0.02364   0.05122   0.05393
+     Eigenvalues ---    0.06333   0.06675   0.09888   0.13288   0.15905
+     Eigenvalues ---    0.16743   0.17413   0.18602   0.22415   0.27260
+     Eigenvalues ---    0.30478   0.37154   0.39738   0.44541   0.46047
+     Eigenvalues ---    0.46705   0.47762   0.51801   0.53089   0.57155
+     Eigenvalues ---    1.121101000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.15948834D-05 EMin= 2.91889349D-03
+ Quartic linear search produced a step of  0.06785.
+ Iteration  1 RMS(Cart)=  0.00383297 RMS(Int)=  0.00003725
+ Iteration  2 RMS(Cart)=  0.00001570 RMS(Int)=  0.00003401
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003401
+ Iteration  1 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000041
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84996  -0.00007   0.00011  -0.00029  -0.00018   2.84978
+    R2        2.24614   0.00010   0.00001   0.00001   0.00002   2.24616
+    R3        2.51441  -0.00012  -0.00015  -0.00031  -0.00047   2.51394
+    R4        2.89700   0.00022  -0.00019   0.00070   0.00051   2.89751
+    R5        2.04830   0.00003   0.00012  -0.00023  -0.00010   2.04820
+    R6        2.04502  -0.00034  -0.00000  -0.00032  -0.00032   2.04470
+    R7        2.04664  -0.00002  -0.00006   0.00007   0.00000   2.04664
+    R8        2.04863  -0.00004   0.00001   0.00001   0.00002   2.04865
+    R9        2.05115  -0.00024   0.00006  -0.00077  -0.00071   2.05044
+   R10        1.79950   0.00043  -0.00004   0.00081   0.00077   1.80027
+    A1        2.17500   0.00018  -0.00035   0.00107   0.00063   2.17563
+    A2        1.97500  -0.00020   0.00042  -0.00125  -0.00092   1.97408
+    A3        2.13305   0.00002   0.00009   0.00022   0.00023   2.13328
+    A4        1.93127   0.00039   0.00019   0.00151   0.00163   1.93290
+    A5        1.86590  -0.00006  -0.00051   0.00377   0.00319   1.86909
+    A6        1.91938  -0.00023   0.00061  -0.00454  -0.00398   1.91540
+    A7        1.90955   0.00028   0.00425   0.00167   0.00593   1.91548
+    A8        1.94065  -0.00039  -0.00395  -0.00194  -0.00587   1.93478
+    A9        1.89520   0.00002  -0.00038  -0.00024  -0.00054   1.89466
+   A10        1.92982  -0.00003  -0.00011   0.00112   0.00100   1.93082
+   A11        1.92290  -0.00010   0.00009  -0.00118  -0.00108   1.92182
+   A12        1.94068   0.00004   0.00007  -0.00089  -0.00082   1.93986
+   A13        1.89343   0.00003   0.00014  -0.00028  -0.00014   1.89329
+   A14        1.89171   0.00003  -0.00010   0.00067   0.00057   1.89229
+   A15        1.88392   0.00004  -0.00009   0.00059   0.00049   1.88441
+   A16        1.88493   0.00014  -0.00007   0.00087   0.00080   1.88573
+    D1       -1.20456  -0.00014   0.00614  -0.00248   0.00366  -1.20090
+    D2        0.87348   0.00039   0.01103   0.00265   0.01367   0.88715
+    D3        2.92784   0.00025   0.01062   0.00209   0.01271   2.94055
+    D4        1.91986  -0.00033   0.00000   0.00000  -0.00000   1.91986
+    D5       -2.28528   0.00019   0.00489   0.00512   0.01002  -2.27527
+    D6       -0.23092   0.00006   0.00448   0.00456   0.00905  -0.22187
+    D7       -3.12448   0.00013   0.00223   0.00190   0.00414  -3.12033
+    D8        0.00042  -0.00005  -0.00372   0.00432   0.00059   0.00101
+    D9        1.00934   0.00023   0.00098   0.00133   0.00231   1.01165
+   D10        3.10221   0.00018   0.00114   0.00093   0.00208   3.10429
+   D11       -1.09300   0.00019   0.00113   0.00032   0.00146  -1.09154
+   D12       -1.04211  -0.00010  -0.00098  -0.00520  -0.00622  -1.04833
+   D13        1.05076  -0.00015  -0.00081  -0.00560  -0.00645   1.04431
+   D14        3.13873  -0.00014  -0.00082  -0.00621  -0.00707   3.13166
+   D15       -3.13542  -0.00007  -0.00095  -0.00477  -0.00568  -3.14110
+   D16       -1.04254  -0.00011  -0.00079  -0.00516  -0.00591  -1.04846
+   D17        1.04543  -0.00010  -0.00079  -0.00577  -0.00653   1.03889
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000431     0.000450     YES
+ RMS     Force            0.000179     0.000300     YES
+ Maximum Displacement     0.013193     0.001800     NO
+ RMS     Displacement     0.003833     0.001200     NO
+ Predicted change in Energy=-1.162041D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046229    0.141160   -0.060471
+      2          6           0       -1.443326   -0.040003    0.089812
+      3          6           0       -2.188621    1.241336   -0.302245
+      4          8           0        0.611110    0.260886   -1.099403
+      5          8           0        0.687472    0.180946    1.104424
+      6          1           0       -1.733971   -0.849220   -0.570073
+      7          1           0       -1.676067   -0.324973    1.107342
+      8          1           0       -1.953463    1.522896   -1.321261
+      9          1           0       -3.259136    1.087922   -0.226500
+     10          1           0       -1.921443    2.065141    0.351427
+     11          1           0        1.613717    0.315608    0.926949
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508038   0.000000
+     3  C    2.502677   1.533298   0.000000
+     4  O    1.188615   2.392797   3.071683   0.000000
+     5  O    1.330322   2.370349   3.372693   2.206599   0.000000
+     6  H    2.099918   1.083861   2.156122   2.648005   3.119065
+     7  H    2.132456   1.082009   2.168633   3.231739   2.417081
+     8  H    2.738166   2.166569   1.083037   2.866867   3.828749
+     9  H    3.442290   2.160888   1.084101   4.052747   4.262591
+    10  H    2.782642   2.174550   1.085047   3.431337   3.305092
+    11  H    1.860766   3.189477   4.101910   2.261486   0.952660
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758382   0.000000
+     8  H    2.497878   3.064259   0.000000
+     9  H    2.489316   2.506295   1.758547   0.000000
+    10  H    3.062321   2.518782   1.758676   1.754531   0.000000
+    11  H    3.847715   3.356421   4.385974   5.066716   3.986157
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579441   -0.105733   -0.115112
+      2          6           0        0.776505    0.334375   -0.606938
+      3          6           0        1.866740   -0.029136    0.408074
+      4          8           0       -0.925826   -1.237971   -0.010889
+      5          8           0       -1.366996    0.911230    0.224446
+      6          1           0        0.959457   -0.182585   -1.541837
+      7          1           0        0.767979    1.399298   -0.798272
+      8          1           0        1.872350   -1.095647    0.596466
+      9          1           0        2.840617    0.257744    0.027889
+     10          1           0        1.710803    0.484754    1.350903
+     11          1           0       -2.191452    0.553327    0.540257
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0259051           3.8845222           3.1530970
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8104944025 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000936   -0.000123    0.000040 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844414788     A.U. after    9 cycles
+            NFock=  9  Conv=0.10D-07     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000143446    0.000054489   -0.000108043
+      2        6          -0.000017878    0.000042111    0.000330845
+      3        6          -0.000053200   -0.000049604   -0.000105221
+      4        8           0.000124002    0.000079296   -0.000070051
+      5        8           0.000088446   -0.000075791    0.000090747
+      6        1          -0.000048043    0.000001756    0.000021958
+      7        1           0.000032685   -0.000005280   -0.000116400
+      8        1           0.000002307    0.000006680   -0.000007165
+      9        1           0.000043435    0.000001377   -0.000012519
+     10        1           0.000003877   -0.000027027   -0.000018823
+     11        1          -0.000032185   -0.000028007   -0.000005329
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000330845 RMS     0.000084215
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000143271 RMS     0.000054131
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.16D-05 DEPred=-1.16D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.03D-02 DXNew= 2.7941D+00 9.0959D-02
+ Trust test= 1.00D+00 RLast= 3.03D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02140   0.02282   0.05263   0.05378
+     Eigenvalues ---    0.06332   0.06671   0.09897   0.13380   0.15908
+     Eigenvalues ---    0.16762   0.17416   0.18723   0.22500   0.27024
+     Eigenvalues ---    0.30478   0.37333   0.39730   0.44476   0.46046
+     Eigenvalues ---    0.46666   0.47759   0.52039   0.52869   0.57150
+     Eigenvalues ---    1.120561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.26405907D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03891   -0.03891
+ Iteration  1 RMS(Cart)=  0.00033347 RMS(Int)=  0.00000027
+ Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000025
+ Iteration  1 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000023
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84978   0.00005  -0.00001   0.00014   0.00013   2.84991
+    R2        2.24616   0.00013   0.00000   0.00009   0.00009   2.24625
+    R3        2.51394   0.00010  -0.00002   0.00021   0.00019   2.51414
+    R4        2.89751  -0.00002   0.00002  -0.00002  -0.00000   2.89751
+    R5        2.04820  -0.00000  -0.00000  -0.00001  -0.00001   2.04819
+    R6        2.04470  -0.00012  -0.00001  -0.00019  -0.00021   2.04449
+    R7        2.04664   0.00001   0.00000   0.00002   0.00002   2.04666
+    R8        2.04865  -0.00004   0.00000  -0.00009  -0.00009   2.04856
+    R9        2.05044  -0.00003  -0.00003  -0.00005  -0.00007   2.05037
+   R10        1.80027  -0.00003   0.00003  -0.00009  -0.00006   1.80021
+    A1        2.17563   0.00012   0.00002   0.00040   0.00042   2.17605
+    A2        1.97408  -0.00005  -0.00004  -0.00018  -0.00022   1.97387
+    A3        2.13328  -0.00006   0.00001  -0.00023  -0.00022   2.13306
+    A4        1.93290  -0.00001   0.00006  -0.00015  -0.00009   1.93281
+    A5        1.86909   0.00004   0.00012   0.00024   0.00037   1.86946
+    A6        1.91540  -0.00002  -0.00016   0.00009  -0.00006   1.91533
+    A7        1.91548  -0.00009   0.00023  -0.00034  -0.00010   1.91538
+    A8        1.93478   0.00009  -0.00023   0.00045   0.00022   1.93500
+    A9        1.89466  -0.00002  -0.00002  -0.00031  -0.00033   1.89433
+   A10        1.93082   0.00001   0.00004  -0.00001   0.00003   1.93085
+   A11        1.92182   0.00000  -0.00004   0.00006   0.00002   1.92184
+   A12        1.93986  -0.00001  -0.00003  -0.00006  -0.00010   1.93977
+   A13        1.89329  -0.00000  -0.00001  -0.00001  -0.00002   1.89328
+   A14        1.89229   0.00000   0.00002  -0.00007  -0.00005   1.89224
+   A15        1.88441   0.00001   0.00002   0.00009   0.00011   1.88452
+   A16        1.88573  -0.00002   0.00003  -0.00019  -0.00016   1.88557
+    D1       -1.20090   0.00010   0.00014   0.00070   0.00084  -1.20006
+    D2        0.88715   0.00001   0.00053   0.00036   0.00089   0.88804
+    D3        2.94055   0.00000   0.00049   0.00018   0.00067   2.94122
+    D4        1.91986   0.00014  -0.00000   0.00000  -0.00000   1.91986
+    D5       -2.27527   0.00005   0.00039  -0.00034   0.00005  -2.27522
+    D6       -0.22187   0.00005   0.00035  -0.00053  -0.00018  -0.22205
+    D7       -3.12033  -0.00004   0.00016  -0.00077  -0.00060  -3.12094
+    D8        0.00101   0.00000   0.00002  -0.00144  -0.00142  -0.00041
+    D9        1.01165  -0.00002   0.00009  -0.00045  -0.00036   1.01129
+   D10        3.10429  -0.00002   0.00008  -0.00043  -0.00035   3.10395
+   D11       -1.09154  -0.00001   0.00006  -0.00031  -0.00026  -1.09180
+   D12       -1.04833  -0.00001  -0.00024  -0.00045  -0.00069  -1.04902
+   D13        1.04431  -0.00001  -0.00025  -0.00043  -0.00068   1.04363
+   D14        3.13166  -0.00000  -0.00028  -0.00031  -0.00059   3.13108
+   D15       -3.14110   0.00002  -0.00022  -0.00013  -0.00035  -3.14145
+   D16       -1.04846   0.00002  -0.00023  -0.00011  -0.00034  -1.04880
+   D17        1.03889   0.00002  -0.00025   0.00001  -0.00025   1.03865
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000128     0.000450     YES
+ RMS     Force            0.000043     0.000300     YES
+ Maximum Displacement     0.001266     0.001800     YES
+ RMS     Displacement     0.000333     0.001200     YES
+ Predicted change in Energy=-1.628765D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.508          -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3303         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5333         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0839         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.082          -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.083          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6544         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.1066         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.2279         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              110.7471         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.0909         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.7441         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.7491         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              110.8545         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              108.556          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6277         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1121         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1459         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.4777         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.42           -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9688         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0444         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -68.8065         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)             50.83           -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            168.4811         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            110.0001         -DE/DX =    0.0001              !
+ ! D5    D(5,1,2,6)           -130.3633         -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            -12.7123         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)          -178.782          -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0576         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             57.9634         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            177.8629         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -62.5406         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -60.0649         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.8346         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.4312         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.9717         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.0723         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.5243         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02813863 RMS(Int)=  0.02005875
+ Iteration  2 RMS(Cart)=  0.00070883 RMS(Int)=  0.02005322
+ Iteration  3 RMS(Cart)=  0.00000246 RMS(Int)=  0.02005322
+ Iteration  4 RMS(Cart)=  0.00000013 RMS(Int)=  0.02005322
+ Iteration  1 RMS(Cart)=  0.01587020 RMS(Int)=  0.01138769
+ Iteration  2 RMS(Cart)=  0.00898218 RMS(Int)=  0.01270871
+ Iteration  3 RMS(Cart)=  0.00509204 RMS(Int)=  0.01441957
+ Iteration  4 RMS(Cart)=  0.00288964 RMS(Int)=  0.01560232
+ Iteration  5 RMS(Cart)=  0.00164080 RMS(Int)=  0.01632661
+ Iteration  6 RMS(Cart)=  0.00093202 RMS(Int)=  0.01675266
+ Iteration  7 RMS(Cart)=  0.00052952 RMS(Int)=  0.01699905
+ Iteration  8 RMS(Cart)=  0.00030087 RMS(Int)=  0.01714038
+ Iteration  9 RMS(Cart)=  0.00017097 RMS(Int)=  0.01722112
+ Iteration 10 RMS(Cart)=  0.00009716 RMS(Int)=  0.01726713
+ Iteration 11 RMS(Cart)=  0.00005521 RMS(Int)=  0.01729332
+ Iteration 12 RMS(Cart)=  0.00003138 RMS(Int)=  0.01730821
+ Iteration 13 RMS(Cart)=  0.00001783 RMS(Int)=  0.01731668
+ Iteration 14 RMS(Cart)=  0.00001013 RMS(Int)=  0.01732150
+ Iteration 15 RMS(Cart)=  0.00000576 RMS(Int)=  0.01732424
+ Iteration 16 RMS(Cart)=  0.00000327 RMS(Int)=  0.01732579
+ Iteration 17 RMS(Cart)=  0.00000186 RMS(Int)=  0.01732667
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01732718
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01732746
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.049034    0.197460   -0.038357
+      2          6           0       -1.435585   -0.006116    0.131727
+      3          6           0       -2.209164    1.237430   -0.322931
+      4          8           0        0.596656    0.344046   -1.083168
+      5          8           0        0.722293    0.101020    1.105862
+      6          1           0       -1.729377   -0.798808   -0.546598
+      7          1           0       -1.643244   -0.323664    1.144988
+      8          1           0       -1.963814    1.485784   -1.348224
+      9          1           0       -3.276185    1.056717   -0.259218
+     10          1           0       -1.976549    2.093315    0.302259
+     11          1           0        1.648433    0.214517    0.913661
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508133   0.000000
+     3  C    2.502395   1.533475   0.000000
+     4  O    1.188701   2.393447   3.041172   0.000000
+     5  O    1.331095   2.369991   3.453451   2.206060   0.000000
+     6  H    2.100858   1.083881   2.103922   2.646593   3.090469
+     7  H    2.129713   1.081970   2.216319   3.229191   2.403675
+     8  H    2.725269   2.166806   1.083098   2.815995   3.892979
+     9  H    3.441538   2.161078   1.084089   4.023145   4.331815
+    10  H    2.795223   2.174703   1.085132   3.405985   3.449458
+    11  H    1.861372   3.189243   4.178106   2.260606   0.952658
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759161   0.000000
+     8  H    2.432473   3.097253   0.000000
+     9  H    2.432729   2.558074   1.758508   0.000000
+    10  H    3.024239   2.581293   1.758792   1.754664   0.000000
+    11  H    3.816908   3.343395   4.447536   5.131940   4.128461
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568935   -0.102419   -0.077923
+      2          6           0        0.760653    0.437192   -0.542124
+      3          6           0        1.891758   -0.046243    0.373538
+      4          8           0       -0.864791   -1.253641   -0.065045
+      5          8           0       -1.439079    0.855173    0.234618
+      6          1           0        0.961841   -0.000313   -1.513160
+      7          1           0        0.695799    1.511428   -0.653795
+      8          1           0        1.905473   -1.128053    0.424541
+      9          1           0        2.849193    0.291857   -0.006272
+     10          1           0        1.774236    0.342983    1.379621
+     11          1           0       -2.256437    0.438662    0.491529
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2670516           3.8505988           3.0964466
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6737229310 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.53D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999289   -0.034982   -0.000948   -0.014042 Ang=  -4.32 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843133245     A.U. after   12 cycles
+            NFock= 12  Conv=0.50D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002354640   -0.016557736   -0.001437898
+      2        6          -0.000847577    0.002876410   -0.009531275
+      3        6          -0.001129554    0.002809031    0.008002135
+      4        8          -0.000538230    0.006563251    0.000438635
+      5        8          -0.000746637    0.004510141    0.000294393
+      6        1           0.004389363   -0.004876720    0.002545268
+      7        1          -0.003313501    0.004667993   -0.000253938
+      8        1           0.000799998   -0.001111431    0.000551316
+      9        1          -0.000071454    0.000252934   -0.000014072
+     10        1          -0.000844282    0.001064596   -0.000539558
+     11        1          -0.000052765   -0.000198469   -0.000055008
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016557736 RMS     0.004285793
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007169780 RMS     0.002448331
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00291   0.02145   0.02282   0.05223   0.05414
+     Eigenvalues ---    0.06328   0.06675   0.09905   0.13404   0.15896
+     Eigenvalues ---    0.16761   0.17396   0.18730   0.22428   0.27054
+     Eigenvalues ---    0.30454   0.37308   0.39725   0.44471   0.46045
+     Eigenvalues ---    0.46642   0.47752   0.52039   0.52873   0.57149
+     Eigenvalues ---    1.120541000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64683727D-03 EMin= 2.90995455D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03474862 RMS(Int)=  0.00140612
+ Iteration  2 RMS(Cart)=  0.00128476 RMS(Int)=  0.00044287
+ Iteration  3 RMS(Cart)=  0.00000117 RMS(Int)=  0.00044287
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044287
+ Iteration  1 RMS(Cart)=  0.00000149 RMS(Int)=  0.00000107
+ Iteration  2 RMS(Cart)=  0.00000084 RMS(Int)=  0.00000119
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84996   0.00032   0.00000   0.00206   0.00206   2.85202
+    R2        2.24632   0.00018   0.00000   0.00066   0.00066   2.24698
+    R3        2.51541  -0.00051   0.00000  -0.00081  -0.00081   2.51460
+    R4        2.89785   0.00070   0.00000  -0.00281  -0.00281   2.89504
+    R5        2.04824   0.00078   0.00000   0.00201   0.00201   2.05025
+    R6        2.04463  -0.00097   0.00000  -0.00190  -0.00190   2.04273
+    R7        2.04676  -0.00060   0.00000  -0.00088  -0.00088   2.04588
+    R8        2.04863   0.00003   0.00000  -0.00052  -0.00052   2.04811
+    R9        2.05060   0.00035   0.00000  -0.00036  -0.00036   2.05024
+   R10        1.80026  -0.00006   0.00000  -0.00040  -0.00040   1.79986
+    A1        2.17642   0.00036   0.00000   0.00101  -0.00018   2.17625
+    A2        1.97271  -0.00006   0.00000   0.00388   0.00269   1.97540
+    A3        2.13114   0.00010   0.00000   0.00156   0.00037   2.13150
+    A4        1.93231   0.00273   0.00000   0.00619   0.00550   1.93782
+    A5        1.87022  -0.00439   0.00000  -0.00540  -0.00637   1.86385
+    A6        1.91152   0.00245   0.00000   0.00650   0.00591   1.91743
+    A7        1.84500   0.00658   0.00000   0.06328   0.06342   1.90843
+    A8        2.00297  -0.00717   0.00000  -0.05717  -0.05686   1.94611
+    A9        1.89592  -0.00010   0.00000  -0.00915  -0.00825   1.88766
+   A10        1.93086  -0.00244   0.00000  -0.00119  -0.00119   1.92967
+   A11        1.92188   0.00037   0.00000   0.00041   0.00041   1.92228
+   A12        1.93977   0.00240   0.00000   0.00033   0.00033   1.94010
+   A13        1.89317   0.00067   0.00000   0.00165   0.00165   1.89482
+   A14        1.89228  -0.00005   0.00000  -0.00125  -0.00125   1.89103
+   A15        1.88453  -0.00095   0.00000   0.00010   0.00010   1.88463
+   A16        1.88563  -0.00008   0.00000  -0.00131  -0.00131   1.88432
+    D1       -1.12791  -0.00095   0.00000   0.08939   0.08937  -1.03854
+    D2        0.87601   0.00581   0.00000   0.16464   0.16455   1.04055
+    D3        2.92946   0.00452   0.00000   0.15421   0.15431   3.08377
+    D4        2.09439  -0.00652   0.00000   0.00000  -0.00000   2.09439
+    D5       -2.18487   0.00023   0.00000   0.07525   0.07517  -2.10970
+    D6       -0.13141  -0.00105   0.00000   0.06482   0.06494  -0.06648
+    D7        3.11255   0.00254   0.00000   0.02816   0.02817   3.14072
+    D8        0.04929  -0.00288   0.00000  -0.05856  -0.05857  -0.00928
+    D9        0.98313   0.00006   0.00000   0.01368   0.01378   0.99692
+   D10        3.07569  -0.00043   0.00000   0.01524   0.01534   3.09103
+   D11       -1.12002   0.00017   0.00000   0.01584   0.01594  -1.10408
+   D12       -1.03655   0.00024   0.00000  -0.01815  -0.01868  -1.05523
+   D13        1.05601  -0.00026   0.00000  -0.01660  -0.01713   1.03888
+   D14       -3.13970   0.00034   0.00000  -0.01599  -0.01653   3.12696
+   D15       -3.12537   0.00003   0.00000  -0.01693  -0.01650   3.14132
+   D16       -1.03281  -0.00047   0.00000  -0.01538  -0.01494  -1.04775
+   D17        1.05467   0.00013   0.00000  -0.01477  -0.01434   1.04032
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005346     0.000450     NO
+ RMS     Force            0.001948     0.000300     NO
+ Maximum Displacement     0.140926     0.001800     NO
+ RMS     Displacement     0.034776     0.001200     NO
+ Predicted change in Energy=-1.434024D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.050272    0.180628   -0.044695
+      2          6           0       -1.437610   -0.013423    0.117484
+      3          6           0       -2.206469    1.234970   -0.326771
+      4          8           0        0.593324    0.418621   -1.075374
+      5          8           0        0.720801    0.069463    1.099293
+      6          1           0       -1.715263   -0.850385   -0.514587
+      7          1           0       -1.664386   -0.274931    1.141529
+      8          1           0       -1.968096    1.483114   -1.353270
+      9          1           0       -3.273805    1.061967   -0.252511
+     10          1           0       -1.961327    2.088394    0.296666
+     11          1           0        1.645059    0.203283    0.912235
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509222   0.000000
+     3  C    2.506807   1.531989   0.000000
+     4  O    1.189052   2.394632   3.010925   0.000000
+     5  O    1.330667   2.372669   3.458464   2.206204   0.000000
+     6  H    2.097833   1.084947   2.150643   2.693405   3.063517
+     7  H    2.134178   1.080964   2.174755   3.239278   2.410292
+     8  H    2.735442   2.164290   1.082635   2.787694   3.904310
+     9  H    3.445205   2.159855   1.083814   4.005707   4.332357
+    10  H    2.793319   2.173481   1.084942   3.346174   3.451681
+    11  H    1.859993   3.190837   4.175378   2.259006   0.952445
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.753983   0.000000
+     8  H    2.492495   3.067080   0.000000
+     9  H    2.480893   2.514134   1.758952   0.000000
+    10  H    3.058611   2.527305   1.757470   1.754351   0.000000
+    11  H    3.799711   3.351670   4.452569   5.127300   4.115652
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.574674   -0.098967   -0.105608
+      2          6           0        0.760299    0.464410   -0.527750
+      3          6           0        1.886538   -0.059909    0.368726
+      4          8           0       -0.840466   -1.257467   -0.072831
+      5          8           0       -1.451010    0.838349    0.246742
+      6          1           0        0.930574    0.136244   -1.547761
+      7          1           0        0.720905    1.544647   -0.523606
+      8          1           0        1.912009   -1.142138    0.353569
+      9          1           0        2.843466    0.312664    0.022127
+     10          1           0        1.752884    0.264223    1.395456
+     11          1           0       -2.261003    0.404097    0.496717
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2705817           3.8645139           3.1015269
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7296610311 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999865   -0.016077    0.000508   -0.003203 Ang=  -1.88 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844541909     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000536379    0.000249519    0.000265590
+      2        6           0.000362693    0.000104085   -0.001619914
+      3        6           0.000118596   -0.000008531    0.000321216
+      4        8          -0.000580320   -0.000023796    0.000503638
+      5        8          -0.000570468   -0.000550854   -0.000466088
+      6        1           0.000204730   -0.000410336    0.000338427
+      7        1          -0.000064853    0.000414815    0.000558742
+      8        1           0.000013550   -0.000021574    0.000022055
+      9        1          -0.000207753   -0.000006576    0.000013760
+     10        1          -0.000064588    0.000124533    0.000016074
+     11        1           0.000252033    0.000128715    0.000046500
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001619914 RMS     0.000415657
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000706358 RMS     0.000248486
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.43D-03 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 2.88D-01 DXNew= 2.7941D+00 8.6288D-01
+ Trust test= 9.82D-01 RLast= 2.88D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02172   0.02312   0.05358   0.05370
+     Eigenvalues ---    0.06336   0.06668   0.09897   0.13211   0.15906
+     Eigenvalues ---    0.16769   0.17430   0.18551   0.22403   0.27038
+     Eigenvalues ---    0.30478   0.37312   0.39735   0.44474   0.46050
+     Eigenvalues ---    0.46697   0.47756   0.52008   0.52911   0.57150
+     Eigenvalues ---    1.121041000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.51572522D-05 EMin= 2.91149404D-03
+ Quartic linear search produced a step of  0.07080.
+ Iteration  1 RMS(Cart)=  0.00395246 RMS(Int)=  0.00004032
+ Iteration  2 RMS(Cart)=  0.00001712 RMS(Int)=  0.00003674
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003674
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85202  -0.00042   0.00015  -0.00107  -0.00092   2.85109
+    R2        2.24698  -0.00071   0.00005  -0.00062  -0.00057   2.24641
+    R3        2.51460  -0.00049  -0.00006  -0.00090  -0.00096   2.51364
+    R4        2.89504   0.00003  -0.00020  -0.00020  -0.00040   2.89464
+    R5        2.05025   0.00007   0.00014  -0.00014   0.00000   2.05026
+    R6        2.04273   0.00044  -0.00013   0.00119   0.00106   2.04378
+    R7        2.04588  -0.00002  -0.00006   0.00005  -0.00002   2.04587
+    R8        2.04811   0.00021  -0.00004   0.00054   0.00050   2.04861
+    R9        2.05024   0.00009  -0.00003   0.00009   0.00007   2.05031
+   R10        1.79986   0.00025  -0.00003   0.00044   0.00041   1.80027
+    A1        2.17625  -0.00025  -0.00001  -0.00042  -0.00052   2.17573
+    A2        1.97540  -0.00013   0.00019  -0.00070  -0.00059   1.97481
+    A3        2.13150   0.00038   0.00003   0.00116   0.00110   2.13260
+    A4        1.93782   0.00046   0.00039   0.00229   0.00261   1.94042
+    A5        1.86385  -0.00024  -0.00045   0.00230   0.00175   1.86560
+    A6        1.91743  -0.00017   0.00042  -0.00425  -0.00388   1.91355
+    A7        1.90843   0.00029   0.00449   0.00267   0.00715   1.91558
+    A8        1.94611  -0.00040  -0.00403  -0.00293  -0.00693   1.93918
+    A9        1.88766   0.00007  -0.00058   0.00015  -0.00035   1.88731
+   A10        1.92967  -0.00006  -0.00008   0.00112   0.00103   1.93070
+   A11        1.92228   0.00001   0.00003  -0.00031  -0.00028   1.92200
+   A12        1.94010   0.00015   0.00002  -0.00028  -0.00026   1.93984
+   A13        1.89482   0.00001   0.00012  -0.00027  -0.00016   1.89466
+   A14        1.89103  -0.00003  -0.00009   0.00006  -0.00003   1.89101
+   A15        1.88463  -0.00008   0.00001  -0.00034  -0.00034   1.88429
+   A16        1.88432   0.00015  -0.00009   0.00134   0.00124   1.88556
+    D1       -1.03854  -0.00012   0.00633  -0.00458   0.00174  -1.03680
+    D2        1.04055   0.00033   0.01165   0.00132   0.01296   1.05352
+    D3        3.08377   0.00019   0.01092   0.00056   0.01149   3.09527
+    D4        2.09439   0.00004  -0.00000   0.00000   0.00000   2.09439
+    D5       -2.10970   0.00049   0.00532   0.00590   0.01122  -2.09848
+    D6       -0.06648   0.00035   0.00460   0.00514   0.00975  -0.05673
+    D7        3.14072   0.00001   0.00199   0.00332   0.00532  -3.13715
+    D8       -0.00928   0.00017  -0.00415   0.00776   0.00361  -0.00567
+    D9        0.99692   0.00012   0.00098   0.00193   0.00292   0.99984
+   D10        3.09103   0.00009   0.00109   0.00211   0.00321   3.09424
+   D11       -1.10408   0.00010   0.00113   0.00130   0.00244  -1.10164
+   D12       -1.05523  -0.00004  -0.00132  -0.00390  -0.00527  -1.06050
+   D13        1.03888  -0.00006  -0.00121  -0.00372  -0.00498   1.03390
+   D14        3.12696  -0.00005  -0.00117  -0.00453  -0.00575   3.12120
+   D15        3.14132  -0.00006  -0.00117  -0.00399  -0.00512   3.13620
+   D16       -1.04775  -0.00008  -0.00106  -0.00381  -0.00483  -1.05259
+   D17        1.04032  -0.00007  -0.00102  -0.00462  -0.00560   1.03472
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000706     0.000450     NO
+ RMS     Force            0.000251     0.000300     YES
+ Maximum Displacement     0.014024     0.001800     NO
+ RMS     Displacement     0.003952     0.001200     NO
+ Predicted change in Energy=-1.370780D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.051210    0.179684   -0.046079
+      2          6           0       -1.436584   -0.013259    0.113648
+      3          6           0       -2.206989    1.235065   -0.327381
+      4          8           0        0.594943    0.421418   -1.075177
+      5          8           0        0.719236    0.064791    1.098415
+      6          1           0       -1.714161   -0.855411   -0.511528
+      7          1           0       -1.661973   -0.267510    1.140413
+      8          1           0       -1.971564    1.485525   -1.353988
+      9          1           0       -3.274273    1.061106   -0.250757
+     10          1           0       -1.961255    2.087592    0.297111
+     11          1           0        1.643910    0.202700    0.915321
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508732   0.000000
+     3  C    2.508470   1.531777   0.000000
+     4  O    1.188748   2.393607   3.011983   0.000000
+     5  O    1.330160   2.371375   3.459079   2.206158   0.000000
+     6  H    2.098715   1.084949   2.155662   2.698139   3.059430
+     7  H    2.131372   1.081522   2.170067   3.236840   2.404651
+     8  H    2.739975   2.164836   1.082626   2.792314   3.908091
+     9  H    3.446395   2.159665   1.084080   4.007456   4.331400
+    10  H    2.794263   2.173134   1.084978   3.345663   3.452368
+    11  H    1.860514   3.190417   4.176064   2.260587   0.952661
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754212   0.000000
+     8  H    2.501196   3.064477   0.000000
+     9  H    2.484952   2.509997   1.759063   0.000000
+    10  H    3.062061   2.519371   1.757475   1.754380   0.000000
+    11  H    3.798966   3.346734   4.457248   5.126902   4.114878
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.575468   -0.099412   -0.105959
+      2          6           0        0.759660    0.462975   -0.527181
+      3          6           0        1.887593   -0.060071    0.367544
+      4          8           0       -0.840870   -1.257661   -0.072130
+      5          8           0       -1.450486    0.838620    0.245842
+      6          1           0        0.926613    0.145417   -1.551094
+      7          1           0        0.719940    1.543662   -0.512125
+      8          1           0        1.916795   -1.142175    0.350911
+      9          1           0        2.843415    0.316208    0.021066
+     10          1           0        1.753629    0.262202    1.394856
+     11          1           0       -2.260252    0.406059    0.500271
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2747976           3.8640669           3.1006905
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7432274180 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.48D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000327   -0.000202   -0.000012 Ang=  -0.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844555389     A.U. after   10 cycles
+            NFock= 10  Conv=0.82D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000009809    0.000661568   -0.000046497
+      2        6           0.000050305    0.000044709    0.000435616
+      3        6           0.000043397   -0.000237312   -0.000439182
+      4        8          -0.000034998    0.000029022    0.000004565
+      5        8           0.000007063   -0.000483749   -0.000079999
+      6        1          -0.000016300    0.000006347    0.000017005
+      7        1          -0.000051345   -0.000055522    0.000159202
+      8        1          -0.000005472    0.000036444   -0.000031203
+      9        1          -0.000019310    0.000000594   -0.000007908
+     10        1           0.000019188    0.000024345    0.000016312
+     11        1          -0.000002335   -0.000026446   -0.000027911
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000661568 RMS     0.000187890
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000535795 RMS     0.000130682
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.35D-05 DEPred=-1.37D-05 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 2.98D-02 DXNew= 2.7941D+00 8.9471D-02
+ Trust test= 9.83D-01 RLast= 2.98D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02150   0.02269   0.05365   0.05464
+     Eigenvalues ---    0.06335   0.06671   0.09925   0.13198   0.15901
+     Eigenvalues ---    0.16793   0.17486   0.18740   0.22844   0.27056
+     Eigenvalues ---    0.30476   0.37433   0.39719   0.44470   0.46012
+     Eigenvalues ---    0.46510   0.47764   0.51782   0.52732   0.57159
+     Eigenvalues ---    1.119011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.85961455D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01579   -0.01579
+ Iteration  1 RMS(Cart)=  0.00047650 RMS(Int)=  0.00000018
+ Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000014
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85109   0.00002  -0.00001   0.00012   0.00011   2.85120
+    R2        2.24641  -0.00001  -0.00001   0.00003   0.00002   2.24643
+    R3        2.51364  -0.00005  -0.00002  -0.00010  -0.00011   2.51352
+    R4        2.89464  -0.00003  -0.00001  -0.00002  -0.00002   2.89462
+    R5        2.05026  -0.00001   0.00000  -0.00006  -0.00006   2.05020
+    R6        2.04378   0.00017   0.00002   0.00030   0.00032   2.04410
+    R7        2.04587   0.00004  -0.00000   0.00007   0.00007   2.04594
+    R8        2.04861   0.00002   0.00001   0.00004   0.00005   2.04866
+    R9        2.05031   0.00003   0.00000   0.00007   0.00007   2.05038
+   R10        1.80027  -0.00000   0.00001   0.00001   0.00002   1.80028
+    A1        2.17573  -0.00003  -0.00001  -0.00009  -0.00009   2.17564
+    A2        1.97481  -0.00001  -0.00001   0.00004   0.00003   1.97484
+    A3        2.13260   0.00004   0.00002   0.00004   0.00005   2.13266
+    A4        1.94042  -0.00012   0.00004  -0.00058  -0.00054   1.93988
+    A5        1.86560   0.00005   0.00003   0.00022   0.00025   1.86585
+    A6        1.91355   0.00004  -0.00006   0.00034   0.00028   1.91383
+    A7        1.91558  -0.00020   0.00011  -0.00000   0.00011   1.91569
+    A8        1.93918   0.00025  -0.00011   0.00016   0.00006   1.93924
+    A9        1.88731  -0.00002  -0.00001  -0.00013  -0.00013   1.88718
+   A10        1.93070   0.00004   0.00002   0.00022   0.00024   1.93094
+   A11        1.92200   0.00001  -0.00000   0.00011   0.00011   1.92211
+   A12        1.93984  -0.00002  -0.00000  -0.00015  -0.00015   1.93968
+   A13        1.89466  -0.00002  -0.00000  -0.00007  -0.00007   1.89459
+   A14        1.89101  -0.00002  -0.00000  -0.00014  -0.00014   1.89086
+   A15        1.88429   0.00001  -0.00001   0.00002   0.00001   1.88430
+   A16        1.88556  -0.00004   0.00002  -0.00023  -0.00021   1.88535
+    D1       -1.03680   0.00024   0.00003   0.00046   0.00048  -1.03631
+    D2        1.05352  -0.00004   0.00020   0.00026   0.00046   1.05398
+    D3        3.09527  -0.00002   0.00018   0.00041   0.00059   3.09585
+    D4        2.09439   0.00054   0.00000   0.00000   0.00000   2.09439
+    D5       -2.09848   0.00026   0.00018  -0.00020  -0.00002  -2.09850
+    D6       -0.05673   0.00028   0.00015  -0.00005   0.00010  -0.05662
+    D7       -3.13715  -0.00017   0.00008  -0.00093  -0.00085  -3.13800
+    D8       -0.00567   0.00012   0.00006  -0.00138  -0.00132  -0.00699
+    D9        0.99984  -0.00010   0.00005  -0.00056  -0.00051   0.99933
+   D10        3.09424  -0.00009   0.00005  -0.00042  -0.00037   3.09386
+   D11       -1.10164  -0.00009   0.00004  -0.00043  -0.00039  -1.10203
+   D12       -1.06050   0.00004  -0.00008  -0.00047  -0.00055  -1.06105
+   D13        1.03390   0.00005  -0.00008  -0.00034  -0.00042   1.03348
+   D14        3.12120   0.00005  -0.00009  -0.00034  -0.00043   3.12077
+   D15        3.13620   0.00004  -0.00008  -0.00041  -0.00049   3.13571
+   D16       -1.05259   0.00005  -0.00008  -0.00028  -0.00036  -1.05294
+   D17        1.03472   0.00005  -0.00009  -0.00028  -0.00037   1.03435
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000175     0.000450     YES
+ RMS     Force            0.000041     0.000300     YES
+ Maximum Displacement     0.001262     0.001800     YES
+ RMS     Displacement     0.000477     0.001200     YES
+ Predicted change in Energy=-1.438822D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5087         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1887         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3302         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5318         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0815         -DE/DX =    0.0002              !
+ ! R7    R(3,8)                  1.0826         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6601         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.148          -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1891         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.178          -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.8911         -DE/DX =    0.0001              !
+ ! A6    A(1,2,7)              109.6382         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.7547         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              111.1071         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              108.135          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6212         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1228         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1444         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.5562         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3467         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9618         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0346         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -59.4042         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)             60.3621         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            177.3457         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            119.9999         -DE/DX =    0.0005              !
+ ! D5    D(5,1,2,6)           -120.2339         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)             -3.2503         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)          -179.7455         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.3247         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             57.2866         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            177.2866         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -63.1196         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -60.7621         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.2379         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.8317         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.6913         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.3087         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.2851         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02799762 RMS(Int)=  0.02006397
+ Iteration  2 RMS(Cart)=  0.00073205 RMS(Int)=  0.02005841
+ Iteration  3 RMS(Cart)=  0.00000256 RMS(Int)=  0.02005841
+ Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.02005841
+ Iteration  1 RMS(Cart)=  0.01579551 RMS(Int)=  0.01139594
+ Iteration  2 RMS(Cart)=  0.00894440 RMS(Int)=  0.01271775
+ Iteration  3 RMS(Cart)=  0.00507334 RMS(Int)=  0.01443059
+ Iteration  4 RMS(Cart)=  0.00288055 RMS(Int)=  0.01561539
+ Iteration  5 RMS(Cart)=  0.00163651 RMS(Int)=  0.01634133
+ Iteration  6 RMS(Cart)=  0.00093006 RMS(Int)=  0.01676858
+ Iteration  7 RMS(Cart)=  0.00052868 RMS(Int)=  0.01701580
+ Iteration  8 RMS(Cart)=  0.00030055 RMS(Int)=  0.01715768
+ Iteration  9 RMS(Cart)=  0.00017087 RMS(Int)=  0.01723877
+ Iteration 10 RMS(Cart)=  0.00009715 RMS(Int)=  0.01728500
+ Iteration 11 RMS(Cart)=  0.00005524 RMS(Int)=  0.01731134
+ Iteration 12 RMS(Cart)=  0.00003141 RMS(Int)=  0.01732632
+ Iteration 13 RMS(Cart)=  0.00001786 RMS(Int)=  0.01733485
+ Iteration 14 RMS(Cart)=  0.00001015 RMS(Int)=  0.01733969
+ Iteration 15 RMS(Cart)=  0.00000577 RMS(Int)=  0.01734245
+ Iteration 16 RMS(Cart)=  0.00000328 RMS(Int)=  0.01734402
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01734491
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01734542
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01734571
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.053545    0.235872   -0.017004
+      2          6           0       -1.429782    0.021691    0.157268
+      3          6           0       -2.224936    1.229982   -0.347334
+      4          8           0        0.581815    0.503171   -1.047879
+      5          8           0        0.749788   -0.012827    1.089503
+      6          1           0       -1.708080   -0.804440   -0.488616
+      7          1           0       -1.634235   -0.264870    1.180143
+      8          1           0       -1.974450    1.448250   -1.377815
+      9          1           0       -3.288480    1.028726   -0.286178
+     10          1           0       -2.016480    2.112286    0.249006
+     11          1           0        1.673796    0.103860    0.888907
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508808   0.000000
+     3  C    2.507758   1.531947   0.000000
+     4  O    1.188790   2.393892   2.982762   0.000000
+     5  O    1.330775   2.370818   3.529597   2.205192   0.000000
+     6  H    2.099522   1.084947   2.103800   2.695596   3.026257
+     7  H    2.128968   1.081754   2.217362   3.234942   2.399023
+     8  H    2.726616   2.165228   1.082716   2.745273   3.955234
+     9  H    3.445316   2.159982   1.084145   3.979394   4.391462
+    10  H    2.806545   2.173296   1.085143   3.319985   3.588145
+    11  H    1.860998   3.189708   4.242234   2.258985   0.952703
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755376   0.000000
+     8  H    2.436440   3.097365   0.000000
+     9  H    2.428815   2.561252   1.759076   0.000000
+    10  H    3.024316   2.581472   1.757627   1.754567   0.000000
+    11  H    3.762933   3.341235   4.500568   5.182700   4.249869
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566491   -0.098162   -0.064139
+      2          6           0        0.743114    0.540809   -0.455486
+      3          6           0        1.910392   -0.069036    0.327082
+      4          8           0       -0.787802   -1.265521   -0.103082
+      5          8           0       -1.511750    0.790136    0.233137
+      6          1           0        0.920887    0.286524   -1.495123
+      7          1           0        0.655278    1.616384   -0.380551
+      8          1           0        1.938508   -1.143290    0.194941
+      9          1           0        2.849816    0.345836   -0.020385
+     10          1           0        1.823187    0.142367    1.387855
+     11          1           0       -2.313344    0.313595    0.428073
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5444591           3.8373166           3.0471649
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6605133938 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.43D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999606   -0.025409   -0.000663   -0.011872 Ang=  -3.22 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522854.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843413032     A.U. after   12 cycles
+            NFock= 12  Conv=0.42D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002115519   -0.015796283   -0.003668440
+      2        6          -0.000567613    0.002614060   -0.008623093
+      3        6          -0.001105921    0.003017463    0.007713362
+      4        8          -0.000501324    0.006407877    0.001176922
+      5        8          -0.000827641    0.004075469    0.000989578
+      6        1           0.004648961   -0.004729335    0.002784969
+      7        1          -0.003537933    0.004447382   -0.000256540
+      8        1           0.000797949   -0.001048782    0.000599667
+      9        1          -0.000081449    0.000204257   -0.000025196
+     10        1          -0.000823818    0.000988171   -0.000609382
+     11        1          -0.000116730   -0.000180279   -0.000081846
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015796283 RMS     0.004149063
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007075227 RMS     0.002421330
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00290   0.02161   0.02268   0.05312   0.05523
+     Eigenvalues ---    0.06331   0.06674   0.09929   0.13232   0.15888
+     Eigenvalues ---    0.16794   0.17466   0.18747   0.22764   0.27087
+     Eigenvalues ---    0.30450   0.37402   0.39715   0.44466   0.46013
+     Eigenvalues ---    0.46485   0.47758   0.51779   0.52740   0.57158
+     Eigenvalues ---    1.119011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64817720D-03 EMin= 2.90481287D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03504692 RMS(Int)=  0.00140150
+ Iteration  2 RMS(Cart)=  0.00125771 RMS(Int)=  0.00044238
+ Iteration  3 RMS(Cart)=  0.00000102 RMS(Int)=  0.00044238
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044238
+ Iteration  1 RMS(Cart)=  0.00000193 RMS(Int)=  0.00000139
+ Iteration  2 RMS(Cart)=  0.00000110 RMS(Int)=  0.00000155
+ Iteration  3 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000176
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85123   0.00006   0.00000   0.00128   0.00128   2.85251
+    R2        2.24649   0.00020   0.00000  -0.00013  -0.00013   2.24636
+    R3        2.51480  -0.00047   0.00000  -0.00239  -0.00239   2.51241
+    R4        2.89496   0.00059   0.00000  -0.00377  -0.00377   2.89119
+    R5        2.05025   0.00075   0.00000   0.00190   0.00190   2.05215
+    R6        2.04422  -0.00075   0.00000   0.00193   0.00193   2.04615
+    R7        2.04604  -0.00060   0.00000  -0.00046  -0.00046   2.04558
+    R8        2.04874   0.00004   0.00000   0.00048   0.00048   2.04922
+    R9        2.05062   0.00031   0.00000   0.00038   0.00038   2.05100
+   R10        1.80035  -0.00012   0.00000   0.00006   0.00006   1.80041
+    A1        2.17602   0.00052   0.00000   0.00017  -0.00090   2.17513
+    A2        1.97337  -0.00047   0.00000   0.00275   0.00168   1.97505
+    A3        2.13005   0.00039   0.00000   0.00401   0.00294   2.13299
+    A4        1.93936   0.00262   0.00000   0.00561   0.00486   1.94422
+    A5        1.86660  -0.00456   0.00000  -0.00690  -0.00793   1.85867
+    A6        1.90989   0.00260   0.00000   0.00671   0.00604   1.91592
+    A7        1.84559   0.00663   0.00000   0.06722   0.06742   1.91301
+    A8        2.00677  -0.00708   0.00000  -0.05878  -0.05845   1.94832
+    A9        1.88885  -0.00017   0.00000  -0.00939  -0.00841   1.88045
+   A10        1.93095  -0.00238   0.00000   0.00082   0.00082   1.93177
+   A11        1.92217   0.00031   0.00000   0.00087   0.00087   1.92304
+   A12        1.93968   0.00236   0.00000  -0.00027  -0.00027   1.93941
+   A13        1.89448   0.00067   0.00000   0.00091   0.00091   1.89539
+   A14        1.89092  -0.00006   0.00000  -0.00222  -0.00222   1.88870
+   A15        1.88429  -0.00089   0.00000  -0.00015  -0.00015   1.88414
+   A16        1.88543  -0.00011   0.00000  -0.00115  -0.00115   1.88427
+    D1       -0.96425  -0.00086   0.00000   0.08469   0.08465  -0.87959
+    D2        1.04196   0.00579   0.00000   0.16364   0.16350   1.20547
+    D3        3.08417   0.00443   0.00000   0.15224   0.15234  -3.04668
+    D4        2.26893  -0.00623   0.00000   0.00000   0.00000   2.26893
+    D5       -2.00805   0.00042   0.00000   0.07895   0.07886  -1.92920
+    D6        0.03416  -0.00093   0.00000   0.06755   0.06769   0.10185
+    D7        3.09547   0.00245   0.00000   0.02597   0.02605   3.12152
+    D8        0.04271  -0.00277   0.00000  -0.05596  -0.05605  -0.01333
+    D9        0.97076  -0.00004   0.00000   0.01496   0.01506   0.98582
+   D10        3.06520  -0.00053   0.00000   0.01719   0.01729   3.08248
+   D11       -1.13067   0.00007   0.00000   0.01739   0.01749  -1.11318
+   D12       -1.04847   0.00031   0.00000  -0.01761  -0.01819  -1.06666
+   D13        1.04597  -0.00019   0.00000  -0.01538  -0.01596   1.03000
+   D14        3.13328   0.00041   0.00000  -0.01518  -0.01576   3.11752
+   D15       -3.13110   0.00007   0.00000  -0.01806  -0.01758   3.13450
+   D16       -1.03667  -0.00043   0.00000  -0.01584  -0.01535  -1.05202
+   D17        1.05065   0.00017   0.00000  -0.01563  -0.01515   1.03550
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005348     0.000450     NO
+ RMS     Force            0.001965     0.000300     NO
+ Maximum Displacement     0.135208     0.001800     NO
+ RMS     Displacement     0.035080     0.001200     NO
+ Predicted change in Energy=-1.435547D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054716    0.220359   -0.025600
+      2          6           0       -1.431228    0.013680    0.141111
+      3          6           0       -2.222235    1.227134   -0.351422
+      4          8           0        0.578656    0.574720   -1.032068
+      5          8           0        0.746509   -0.043359    1.078697
+      6          1           0       -1.690248   -0.856480   -0.454728
+      7          1           0       -1.655393   -0.215938    1.175244
+      8          1           0       -1.981414    1.447208   -1.383565
+      9          1           0       -3.286881    1.034562   -0.278179
+     10          1           0       -1.999663    2.106929    0.243890
+     11          1           0        1.669681    0.092886    0.886619
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509483   0.000000
+     3  C    2.510830   1.529952   0.000000
+     4  O    1.188723   2.393898   2.955320   0.000000
+     5  O    1.329510   2.371679   3.531691   2.205794   0.000000
+     6  H    2.094907   1.085952   2.152935   2.744008   2.991713
+     7  H    2.134679   1.082776   2.175885   3.238571   2.410029
+     8  H    2.737710   2.163872   1.082472   2.727406   3.965614
+     9  H    3.448622   2.159040   1.084398   3.965120   4.389905
+    10  H    2.802186   2.171491   1.085344   3.259366   3.586378
+    11  H    1.859167   3.190249   4.238664   2.259172   0.952734
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751660   0.000000
+     8  H    2.500898   3.069177   0.000000
+     9  H    2.481218   2.517527   1.759659   0.000000
+    10  H    3.060326   2.526194   1.756181   1.754838   0.000000
+    11  H    3.740271   3.351834   4.507595   5.177935   4.234803
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.571783   -0.095575   -0.089494
+      2          6           0        0.741617    0.560206   -0.440878
+      3          6           0        1.905568   -0.079182    0.318828
+      4          8           0       -0.766692   -1.268112   -0.104713
+      5          8           0       -1.520041    0.776251    0.239629
+      6          1           0        0.881313    0.418111   -1.508392
+      7          1           0        0.680635    1.625158   -0.254965
+      8          1           0        1.947941   -1.143824    0.127810
+      9          1           0        2.844474    0.365576    0.008079
+     10          1           0        1.802874    0.069650    1.389003
+     11          1           0       -2.315782    0.287514    0.428398
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5534390           3.8539410           3.0518922
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7482877651 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999908   -0.013295    0.000157   -0.002645 Ang=  -1.55 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844826284     A.U. after   12 cycles
+            NFock= 12  Conv=0.79D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000658558   -0.000061157   -0.000172714
+      2        6           0.000264114    0.000226411    0.000022859
+      3        6          -0.000493060    0.000195582    0.000097609
+      4        8           0.000257300    0.000356734    0.000154479
+      5        8           0.000282037   -0.000656778   -0.000040948
+      6        1           0.000007728   -0.000346679    0.000402842
+      7        1           0.000290745    0.000514832   -0.000609870
+      8        1           0.000035565   -0.000144336    0.000128982
+      9        1           0.000119424    0.000026192   -0.000013585
+     10        1          -0.000093982   -0.000161583   -0.000141910
+     11        1          -0.000011312    0.000050782    0.000172256
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000658558 RMS     0.000288937
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000870512 RMS     0.000276990
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.44D-03 R= 9.84D-01
+ TightC=F SS=  1.41D+00  RLast= 2.87D-01 DXNew= 2.7941D+00 8.6102D-01
+ Trust test= 9.84D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02200   0.02248   0.05347   0.05538
+     Eigenvalues ---    0.06332   0.06665   0.09909   0.13320   0.15896
+     Eigenvalues ---    0.16801   0.17528   0.18662   0.22720   0.26923
+     Eigenvalues ---    0.30482   0.37416   0.39704   0.44473   0.46006
+     Eigenvalues ---    0.46502   0.47757   0.51814   0.52694   0.57164
+     Eigenvalues ---    1.118971000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.78767297D-05 EMin= 2.90686347D-03
+ Quartic linear search produced a step of  0.07502.
+ Iteration  1 RMS(Cart)=  0.00531092 RMS(Int)=  0.00004423
+ Iteration  2 RMS(Cart)=  0.00002160 RMS(Int)=  0.00003930
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003930
+ Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000006
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85251  -0.00018   0.00010  -0.00064  -0.00054   2.85197
+    R2        2.24636   0.00009  -0.00001  -0.00016  -0.00017   2.24619
+    R3        2.51241   0.00037  -0.00018   0.00094   0.00076   2.51316
+    R4        2.89119   0.00013  -0.00028   0.00015  -0.00013   2.89106
+    R5        2.05215   0.00005   0.00014  -0.00008   0.00007   2.05222
+    R6        2.04615  -0.00075   0.00014  -0.00104  -0.00090   2.04525
+    R7        2.04558  -0.00014  -0.00003  -0.00014  -0.00018   2.04540
+    R8        2.04922  -0.00012   0.00004  -0.00021  -0.00017   2.04904
+    R9        2.05100  -0.00023   0.00003  -0.00067  -0.00065   2.05036
+   R10        1.80041  -0.00004   0.00000  -0.00021  -0.00021   1.80020
+    A1        2.17513   0.00049  -0.00007   0.00235   0.00220   2.17732
+    A2        1.97505  -0.00035   0.00013  -0.00188  -0.00184   1.97321
+    A3        2.13299  -0.00015   0.00022  -0.00048  -0.00034   2.13265
+    A4        1.94422   0.00087   0.00036   0.00362   0.00391   1.94812
+    A5        1.85867  -0.00019  -0.00059   0.00364   0.00293   1.86160
+    A6        1.91592  -0.00046   0.00045  -0.00572  -0.00532   1.91060
+    A7        1.91301  -0.00011   0.00506   0.00091   0.00596   1.91897
+    A8        1.94832  -0.00020  -0.00438  -0.00124  -0.00559   1.94273
+    A9        1.88045   0.00006  -0.00063  -0.00111  -0.00165   1.87880
+   A10        1.93177  -0.00021   0.00006   0.00017   0.00024   1.93201
+   A11        1.92304   0.00002   0.00007  -0.00044  -0.00037   1.92267
+   A12        1.93941   0.00011  -0.00002  -0.00042  -0.00044   1.93897
+   A13        1.89539   0.00006   0.00007  -0.00006   0.00000   1.89540
+   A14        1.88870   0.00005  -0.00017   0.00050   0.00033   1.88903
+   A15        1.88414  -0.00004  -0.00001   0.00028   0.00026   1.88440
+   A16        1.88427   0.00026  -0.00009   0.00151   0.00143   1.88570
+    D1       -0.87959   0.00019   0.00635  -0.00123   0.00512  -0.87448
+    D2        1.20547   0.00044   0.01227   0.00415   0.01641   1.22188
+    D3       -3.04668   0.00017   0.01143   0.00193   0.01337  -3.03331
+    D4        2.26893   0.00032   0.00000   0.00000  -0.00000   2.26893
+    D5       -1.92920   0.00056   0.00592   0.00538   0.01130  -1.91790
+    D6        0.10185   0.00030   0.00508   0.00316   0.00825   0.11009
+    D7        3.12152   0.00002   0.00195   0.00342   0.00537   3.12689
+    D8       -0.01333   0.00014  -0.00420   0.00460   0.00039  -0.01294
+    D9        0.98582   0.00013   0.00113   0.00446   0.00560   0.99142
+   D10        3.08248   0.00008   0.00130   0.00420   0.00551   3.08800
+   D11       -1.11318   0.00012   0.00131   0.00399   0.00532  -1.10786
+   D12       -1.06666  -0.00010  -0.00136  -0.00280  -0.00422  -1.07088
+   D13        1.03000  -0.00014  -0.00120  -0.00306  -0.00431   1.02569
+   D14        3.11752  -0.00010  -0.00118  -0.00327  -0.00451   3.11302
+   D15        3.13450   0.00002  -0.00132  -0.00124  -0.00252   3.13199
+   D16       -1.05202  -0.00003  -0.00115  -0.00149  -0.00260  -1.05463
+   D17        1.03550   0.00001  -0.00114  -0.00170  -0.00280   1.03270
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000868     0.000450     NO
+ RMS     Force            0.000270     0.000300     YES
+ Maximum Displacement     0.013267     0.001800     NO
+ RMS     Displacement     0.005312     0.001200     NO
+ Predicted change in Energy=-1.580513D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.056185    0.219388   -0.027883
+      2          6           0       -1.429934    0.014333    0.136656
+      3          6           0       -2.223836    1.227310   -0.352161
+      4          8           0        0.583488    0.580229   -1.030177
+      5          8           0        0.744550   -0.048728    1.077978
+      6          1           0       -1.690546   -0.860592   -0.451524
+      7          1           0       -1.650792   -0.208918    1.172395
+      8          1           0       -1.988372    1.447488   -1.385419
+      9          1           0       -3.287860    1.033909   -0.273591
+     10          1           0       -1.998696    2.106701    0.242157
+     11          1           0        1.668314    0.090580    0.891568
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509196   0.000000
+     3  C    2.513874   1.529881   0.000000
+     4  O    1.188633   2.394913   2.959644   0.000000
+     5  O    1.329910   2.370326   3.533396   2.205866   0.000000
+     6  H    2.096879   1.085987   2.157222   2.753550   2.988008
+     7  H    2.130230   1.082300   2.171497   3.235132   2.402548
+     8  H    2.744329   2.163908   1.082379   2.737297   3.971882
+     9  H    3.450573   2.158640   1.084308   3.970590   4.388527
+    10  H    2.803106   2.170858   1.085003   3.258316   3.587460
+    11  H    1.860360   3.189804   4.241209   2.260466   0.952625
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750249   0.000000
+     8  H    2.507607   3.065950   0.000000
+     9  H    2.484393   2.513063   1.759511   0.000000
+    10  H    3.062838   2.519617   1.756039   1.754657   0.000000
+    11  H    3.740396   3.344402   4.516328   5.177946   4.234789
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.572532   -0.096479   -0.091024
+      2          6           0        0.741661    0.558563   -0.439575
+      3          6           0        1.907909   -0.079877    0.317259
+      4          8           0       -0.769680   -1.268583   -0.103432
+      5          8           0       -1.518933    0.777724    0.238754
+      6          1           0        0.879493    0.430331   -1.509119
+      7          1           0        0.678897    1.620801   -0.241873
+      8          1           0        1.955583   -1.143086    0.120139
+      9          1           0        2.844716    0.371217    0.009635
+     10          1           0        1.803438    0.062567    1.387785
+     11          1           0       -2.315454    0.291795    0.430902
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5541762           3.8503354           3.0482160
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7178173275 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000600   -0.000183    0.000256 Ang=  -0.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844842982     A.U. after   10 cycles
+            NFock= 10  Conv=0.40D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000327378    0.000858023   -0.000032260
+      2        6           0.000089856    0.000082081    0.001170472
+      3        6          -0.000104420   -0.000290692   -0.000653994
+      4        8           0.000149942    0.000113454   -0.000071005
+      5        8           0.000073119   -0.000819525   -0.000101820
+      6        1          -0.000067301    0.000019565    0.000018021
+      7        1           0.000085177    0.000044752   -0.000262890
+      8        1           0.000008632    0.000002435    0.000006868
+      9        1           0.000078494   -0.000002584   -0.000009930
+     10        1          -0.000010517   -0.000022125   -0.000032812
+     11        1           0.000024396    0.000014617   -0.000030650
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001170472 RMS     0.000329072
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000848837 RMS     0.000207767
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.67D-05 DEPred=-1.58D-05 R= 1.06D+00
+ TightC=F SS=  1.41D+00  RLast= 3.16D-02 DXNew= 2.7941D+00 9.4934D-02
+ Trust test= 1.06D+00 RLast= 3.16D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00290   0.02114   0.02207   0.05344   0.05666
+     Eigenvalues ---    0.06330   0.06656   0.09971   0.13383   0.15900
+     Eigenvalues ---    0.16869   0.17516   0.18794   0.22947   0.26306
+     Eigenvalues ---    0.30375   0.37442   0.39677   0.44358   0.45850
+     Eigenvalues ---    0.46518   0.47815   0.51373   0.52397   0.57142
+     Eigenvalues ---    1.117871000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-7.29644086D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.07841   -0.07841
+ Iteration  1 RMS(Cart)=  0.00051521 RMS(Int)=  0.00000077
+ Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000072
+ Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000006
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85197  -0.00003  -0.00004  -0.00009  -0.00013   2.85184
+    R2        2.24619   0.00016  -0.00001   0.00012   0.00010   2.24629
+    R3        2.51316   0.00010   0.00006   0.00019   0.00025   2.51342
+    R4        2.89106  -0.00001  -0.00001   0.00013   0.00012   2.89117
+    R5        2.05222  -0.00001   0.00001  -0.00005  -0.00004   2.05218
+    R6        2.04525  -0.00028  -0.00007  -0.00051  -0.00058   2.04467
+    R7        2.04540  -0.00000  -0.00001  -0.00001  -0.00002   2.04538
+    R8        2.04904  -0.00008  -0.00001  -0.00017  -0.00019   2.04886
+    R9        2.05036  -0.00004  -0.00005  -0.00010  -0.00015   2.05021
+   R10        1.80020   0.00003  -0.00002   0.00011   0.00009   1.80029
+    A1        2.17732   0.00016   0.00017   0.00052   0.00069   2.17801
+    A2        1.97321  -0.00011  -0.00014  -0.00031  -0.00045   1.97276
+    A3        2.13265  -0.00005  -0.00003  -0.00021  -0.00024   2.13242
+    A4        1.94812   0.00000   0.00031  -0.00038  -0.00007   1.94805
+    A5        1.86160   0.00006   0.00023   0.00049   0.00071   1.86232
+    A6        1.91060  -0.00005  -0.00042   0.00006  -0.00035   1.91025
+    A7        1.91897  -0.00040   0.00047  -0.00066  -0.00019   1.91878
+    A8        1.94273   0.00037  -0.00044   0.00049   0.00005   1.94278
+    A9        1.87880  -0.00000  -0.00013   0.00000  -0.00013   1.87867
+   A10        1.93201  -0.00001   0.00002  -0.00008  -0.00006   1.93195
+   A11        1.92267  -0.00002  -0.00003  -0.00010  -0.00013   1.92253
+   A12        1.93897   0.00002  -0.00003   0.00014   0.00011   1.93908
+   A13        1.89540   0.00001   0.00000   0.00002   0.00002   1.89542
+   A14        1.88903  -0.00001   0.00003  -0.00010  -0.00008   1.88895
+   A15        1.88440   0.00001   0.00002   0.00012   0.00014   1.88455
+   A16        1.88570  -0.00005   0.00011  -0.00044  -0.00033   1.88537
+    D1       -0.87448   0.00041   0.00040   0.00086   0.00126  -0.87322
+    D2        1.22188  -0.00003   0.00129   0.00014   0.00143   1.22331
+    D3       -3.03331  -0.00003   0.00105   0.00044   0.00149  -3.03182
+    D4        2.26893   0.00085  -0.00000   0.00000   0.00000   2.26893
+    D5       -1.91790   0.00041   0.00089  -0.00071   0.00017  -1.91773
+    D6        0.11009   0.00041   0.00065  -0.00041   0.00023   0.11033
+    D7        3.12689  -0.00021   0.00042   0.00037   0.00079   3.12768
+    D8       -0.01294   0.00022   0.00003  -0.00046  -0.00043  -0.01337
+    D9        0.99142  -0.00013   0.00044  -0.00096  -0.00052   0.99090
+   D10        3.08800  -0.00013   0.00043  -0.00105  -0.00062   3.08738
+   D11       -1.10786  -0.00012   0.00042  -0.00088  -0.00046  -1.10832
+   D12       -1.07088   0.00005  -0.00033  -0.00091  -0.00124  -1.07212
+   D13        1.02569   0.00004  -0.00034  -0.00100  -0.00134   1.02436
+   D14        3.11302   0.00005  -0.00035  -0.00082  -0.00118   3.11184
+   D15        3.13199   0.00008  -0.00020  -0.00079  -0.00099   3.13100
+   D16       -1.05463   0.00007  -0.00020  -0.00089  -0.00109  -1.05572
+   D17        1.03270   0.00008  -0.00022  -0.00071  -0.00093   1.03177
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000278     0.000450     YES
+ RMS     Force            0.000067     0.000300     YES
+ Maximum Displacement     0.001674     0.001800     YES
+ RMS     Displacement     0.000515     0.001200     YES
+ Predicted change in Energy=-3.641947D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5092         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0002              !
+ ! R3    R(1,5)                  1.3299         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5299         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.086          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0823         -DE/DX =   -0.0003              !
+ ! R7    R(3,8)                  1.0824         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0843         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.7515         -DE/DX =    0.0002              !
+ ! A2    A(2,1,5)              113.0566         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.1919         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              111.6191         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.6619         -DE/DX =    0.0001              !
+ ! A6    A(1,2,7)              109.4694         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              109.949          -DE/DX =   -0.0004              !
+ ! A8    A(3,2,7)              111.3103         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              107.6471         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6958         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1607         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0949         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.5982         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2333         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9684         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0427         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -50.1037         -DE/DX =    0.0004              !
+ ! D2    D(4,1,2,6)             70.0086         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -173.7959         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            130.0            -DE/DX =    0.0008              !
+ ! D5    D(5,1,2,6)           -109.8876         -DE/DX =    0.0004              !
+ ! D6    D(5,1,2,7)              6.3078         -DE/DX =    0.0004              !
+ ! D7    D(2,1,5,11)           179.1578         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.7415         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             56.8044         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            176.9292         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -63.4759         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.3569         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.768          -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.3629         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.4496         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.4256         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.1693         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02784929 RMS(Int)=  0.02006790
+ Iteration  2 RMS(Cart)=  0.00075387 RMS(Int)=  0.02006232
+ Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.02006232
+ Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.02006232
+ Iteration  1 RMS(Cart)=  0.01572368 RMS(Int)=  0.01140286
+ Iteration  2 RMS(Cart)=  0.00890985 RMS(Int)=  0.01272528
+ Iteration  3 RMS(Cart)=  0.00505676 RMS(Int)=  0.01443971
+ Iteration  4 RMS(Cart)=  0.00287270 RMS(Int)=  0.01562621
+ Iteration  5 RMS(Cart)=  0.00163285 RMS(Int)=  0.01635351
+ Iteration  6 RMS(Cart)=  0.00092839 RMS(Int)=  0.01678175
+ Iteration  7 RMS(Cart)=  0.00052795 RMS(Int)=  0.01702964
+ Iteration  8 RMS(Cart)=  0.00030026 RMS(Int)=  0.01717197
+ Iteration  9 RMS(Cart)=  0.00017078 RMS(Int)=  0.01725334
+ Iteration 10 RMS(Cart)=  0.00009714 RMS(Int)=  0.01729976
+ Iteration 11 RMS(Cart)=  0.00005525 RMS(Int)=  0.01732621
+ Iteration 12 RMS(Cart)=  0.00003143 RMS(Int)=  0.01734126
+ Iteration 13 RMS(Cart)=  0.00001787 RMS(Int)=  0.01734983
+ Iteration 14 RMS(Cart)=  0.00001017 RMS(Int)=  0.01735471
+ Iteration 15 RMS(Cart)=  0.00000578 RMS(Int)=  0.01735748
+ Iteration 16 RMS(Cart)=  0.00000329 RMS(Int)=  0.01735906
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01735996
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01736047
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736076
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.058165    0.274209    0.007288
+      2          6           0       -1.424037    0.050312    0.181802
+      3          6           0       -2.239121    1.221238   -0.371245
+      4          8           0        0.573258    0.659519   -0.992341
+      5          8           0        0.769889   -0.123690    1.058928
+      6          1           0       -1.684724   -0.809271   -0.428565
+      7          1           0       -1.626726   -0.204483    1.213708
+      8          1           0       -1.984315    1.409555   -1.406260
+      9          1           0       -3.298905    1.000311   -0.310803
+     10          1           0       -2.053345    2.128258    0.194563
+     11          1           0        1.692362   -0.004258    0.852925
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509141   0.000000
+     3  C    2.513498   1.530128   0.000000
+     4  O    1.188715   2.395607   2.934410   0.000000
+     5  O    1.330722   2.369164   3.592822   2.204492   0.000000
+     6  H    2.097989   1.085996   2.105614   2.752029   2.950895
+     7  H    2.126840   1.082050   2.218059   3.233122   2.402966
+     8  H    2.731090   2.164116   1.082425   2.697233   4.001704
+     9  H    3.449395   2.158770   1.084253   3.946426   4.437863
+    10  H    2.816210   2.171187   1.085051   3.234962   3.713360
+    11  H    1.860980   3.188311   4.296160   2.257875   0.952711
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751055   0.000000
+     8  H    2.443119   3.097938   0.000000
+     9  H    2.427764   2.563562   1.759446   0.000000
+    10  H    3.025433   2.581151   1.756112   1.754730   0.000000
+    11  H    3.700672   3.344637   4.541007   5.222660   4.360205
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.565099   -0.096761   -0.045884
+      2          6           0        0.726189    0.615785   -0.365824
+      3          6           0        1.928107   -0.083582    0.272590
+      4          8           0       -0.726572   -1.272441   -0.114781
+      5          8           0       -1.568746    0.738861    0.209555
+      6          1           0        0.870094    0.535885   -1.439274
+      7          1           0        0.623095    1.665481   -0.124285
+      8          1           0        1.964978   -1.124834   -0.020799
+      9          1           0        2.848860    0.396367   -0.039611
+     10          1           0        1.876986   -0.037590    1.355460
+     11          1           0       -2.356653    0.220682    0.345024
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8283255           3.8289089           3.0004495
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6680484161 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.40D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999796   -0.017768   -0.000661   -0.009537 Ang=  -2.31 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522801.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843798308     A.U. after   12 cycles
+            NFock= 12  Conv=0.44D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001776535   -0.015008595   -0.005790260
+      2        6          -0.000330287    0.002132287   -0.007647278
+      3        6          -0.001060786    0.003240900    0.007486731
+      4        8          -0.000409189    0.006217116    0.001855724
+      5        8          -0.000842195    0.003661474    0.001689236
+      6        1           0.004848716   -0.004466887    0.002997247
+      7        1          -0.003718452    0.004258261   -0.000450639
+      8        1           0.000791809   -0.000994806    0.000636750
+      9        1          -0.000055509    0.000148057   -0.000011980
+     10        1          -0.000809261    0.000931854   -0.000676793
+     11        1          -0.000191381   -0.000119661   -0.000088737
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015008595 RMS     0.004047772
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006993812 RMS     0.002410587
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00290   0.02114   0.02207   0.05299   0.05713
+     Eigenvalues ---    0.06327   0.06659   0.09977   0.13412   0.15887
+     Eigenvalues ---    0.16873   0.17493   0.18802   0.22861   0.26309
+     Eigenvalues ---    0.30337   0.37404   0.39671   0.44354   0.45851
+     Eigenvalues ---    0.46491   0.47806   0.51371   0.52396   0.57141
+     Eigenvalues ---    1.117871000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.62448292D-03 EMin= 2.90355761D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03538425 RMS(Int)=  0.00144947
+ Iteration  2 RMS(Cart)=  0.00129408 RMS(Int)=  0.00045271
+ Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00045271
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045271
+ Iteration  1 RMS(Cart)=  0.00000553 RMS(Int)=  0.00000400
+ Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000447
+ Iteration  3 RMS(Cart)=  0.00000179 RMS(Int)=  0.00000507
+ Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000549
+ Iteration  5 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000574
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85186  -0.00018   0.00000  -0.00049  -0.00049   2.85137
+    R2        2.24634   0.00028   0.00000   0.00024   0.00024   2.24658
+    R3        2.51470  -0.00035   0.00000   0.00034   0.00034   2.51504
+    R4        2.89152   0.00046   0.00000  -0.00331  -0.00331   2.88821
+    R5        2.05224   0.00069   0.00000   0.00191   0.00191   2.05415
+    R6        2.04478  -0.00074   0.00000  -0.00281  -0.00281   2.04197
+    R7        2.04549  -0.00060   0.00000  -0.00082  -0.00082   2.04467
+    R8        2.04894   0.00002   0.00000  -0.00090  -0.00090   2.04804
+    R9        2.05045   0.00029   0.00000  -0.00098  -0.00098   2.04946
+   R10        1.80036  -0.00018   0.00000   0.00036   0.00036   1.80073
+    A1        2.17842   0.00069   0.00000   0.00690   0.00577   2.18419
+    A2        1.97093  -0.00085   0.00000  -0.00195  -0.00309   1.96785
+    A3        2.12908   0.00065   0.00000   0.00309   0.00195   2.13104
+    A4        1.94749   0.00245   0.00000   0.00798   0.00720   1.95470
+    A5        1.86314  -0.00468   0.00000  -0.00501  -0.00612   1.85702
+    A6        1.90624   0.00278   0.00000   0.00306   0.00245   1.90869
+    A7        1.84907   0.00667   0.00000   0.06493   0.06502   1.91409
+    A8        2.00987  -0.00699   0.00000  -0.05670  -0.05637   1.95350
+    A9        1.88036  -0.00022   0.00000  -0.00977  -0.00884   1.87152
+   A10        1.93194  -0.00232   0.00000  -0.00043  -0.00043   1.93151
+   A11        1.92260   0.00022   0.00000  -0.00053  -0.00053   1.92207
+   A12        1.93907   0.00235   0.00000   0.00118   0.00118   1.94025
+   A13        1.89530   0.00068   0.00000   0.00108   0.00108   1.89639
+   A14        1.88902  -0.00008   0.00000  -0.00226  -0.00226   1.88676
+   A15        1.88453  -0.00084   0.00000   0.00098   0.00098   1.88550
+   A16        1.88546  -0.00015   0.00000  -0.00202  -0.00202   1.88345
+    D1       -0.80130  -0.00079   0.00000   0.08714   0.08718  -0.71412
+    D2        1.21128   0.00574   0.00000   0.16594   0.16586   1.37714
+    D3       -3.04346   0.00438   0.00000   0.15333   0.15347  -2.88999
+    D4        2.44346  -0.00608   0.00000   0.00000   0.00000   2.44346
+    D5       -1.82714   0.00045   0.00000   0.07880   0.07868  -1.74846
+    D6        0.20130  -0.00091   0.00000   0.06619   0.06629   0.26759
+    D7        3.07801   0.00245   0.00000   0.03453   0.03444   3.11245
+    D8        0.03627  -0.00268   0.00000  -0.05007  -0.04998  -0.01371
+    D9        0.96188  -0.00010   0.00000   0.01822   0.01835   0.98024
+   D10        3.05826  -0.00060   0.00000   0.01895   0.01908   3.07734
+   D11       -1.13743  -0.00001   0.00000   0.02058   0.02071  -1.11671
+   D12       -1.05933   0.00037   0.00000  -0.01738  -0.01797  -1.07730
+   D13        1.03705  -0.00013   0.00000  -0.01666  -0.01724   1.01981
+   D14        3.12455   0.00046   0.00000  -0.01503  -0.01561   3.10894
+   D15       -3.13558   0.00011   0.00000  -0.01703  -0.01658   3.13102
+   D16       -1.03921  -0.00039   0.00000  -0.01630  -0.01585  -1.05506
+   D17        1.04830   0.00020   0.00000  -0.01467  -0.01422   1.03408
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005311     0.000450     NO
+ RMS     Force            0.001976     0.000300     NO
+ Maximum Displacement     0.131084     0.001800     NO
+ RMS     Displacement     0.035400     0.001200     NO
+ Predicted change in Energy=-1.421439D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059797    0.258281   -0.006085
+      2          6           0       -1.423971    0.042931    0.163561
+      3          6           0       -2.238328    1.218892   -0.374834
+      4          8           0        0.577532    0.728885   -0.967242
+      5          8           0        0.763550   -0.156962    1.044444
+      6          1           0       -1.669096   -0.857528   -0.393822
+      7          1           0       -1.640563   -0.155408    1.203448
+      8          1           0       -1.998146    1.406204   -1.413069
+      9          1           0       -3.298006    1.005264   -0.297240
+     10          1           0       -2.036486    2.124652    0.186473
+     11          1           0        1.686218   -0.013513    0.854366
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508881   0.000000
+     3  C    2.517960   1.528375   0.000000
+     4  O    1.188840   2.399013   2.918924   0.000000
+     5  O    1.330904   2.366677   3.594244   2.205948   0.000000
+     6  H    2.093906   1.087010   2.153116   2.809423   2.911557
+     7  H    2.127282   1.080562   2.176464   3.227044   2.409365
+     8  H    2.744533   2.161933   1.081992   2.700303   4.013704
+     9  H    3.452187   2.156485   1.083778   3.942725   4.432507
+    10  H    2.813329   2.170083   1.084530   3.179986   3.712422
+    11  H    1.859971   3.186483   4.293228   2.258007   0.952903
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745009   0.000000
+     8  H    2.504321   3.068006   0.000000
+     9  H    2.476423   2.519195   1.759393   0.000000
+    10  H    3.060248   2.527779   1.753902   1.754548   0.000000
+    11  H    3.678106   3.348053   4.553174   5.215993   4.344692
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.569295   -0.096350   -0.072052
+      2          6           0        0.724890    0.627700   -0.350547
+      3          6           0        1.926454   -0.091619    0.261624
+      4          8           0       -0.715594   -1.275547   -0.109883
+      5          8           0       -1.571799    0.731953    0.211155
+      6          1           0        0.830874    0.661908   -1.431837
+      7          1           0        0.646108    1.648220   -0.004214
+      8          1           0        1.979766   -1.113413   -0.090230
+      9          1           0        2.843949    0.417042   -0.010485
+     10          1           0        1.861607   -0.110881    1.344042
+     11          1           0       -2.355463    0.207492    0.348396
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8254529           3.8417072           2.9998056
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7031754134 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999938   -0.011070   -0.000258   -0.001370 Ang=  -1.28 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845222077     A.U. after   12 cycles
+            NFock= 12  Conv=0.77D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000718631    0.000210965    0.000311340
+      2        6           0.000205092    0.000433181   -0.001922596
+      3        6           0.000167264   -0.000334279    0.000003118
+      4        8          -0.000596674    0.000134290    0.000606299
+      5        8           0.000152637   -0.000380181   -0.000841949
+      6        1           0.000278008   -0.000386330    0.000534841
+      7        1          -0.000311465    0.000285747    0.001080822
+      8        1          -0.000022685    0.000004047   -0.000105191
+      9        1          -0.000380498    0.000025788   -0.000010108
+     10        1           0.000029973    0.000167522    0.000120676
+     11        1          -0.000240284   -0.000160751    0.000222748
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001922596 RMS     0.000508573
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001050118 RMS     0.000306318
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.42D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 2.89D-01 DXNew= 2.7941D+00 8.6595D-01
+ Trust test= 1.00D+00 RLast= 2.89D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02110   0.02208   0.05326   0.05756
+     Eigenvalues ---    0.06332   0.06652   0.09961   0.13159   0.15899
+     Eigenvalues ---    0.16891   0.17540   0.18700   0.22849   0.26408
+     Eigenvalues ---    0.30371   0.37433   0.39686   0.44371   0.45875
+     Eigenvalues ---    0.46518   0.47805   0.51379   0.52447   0.57129
+     Eigenvalues ---    1.118441000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.66542954D-05 EMin= 2.90566082D-03
+ Quartic linear search produced a step of  0.10004.
+ Iteration  1 RMS(Cart)=  0.00555392 RMS(Int)=  0.00005990
+ Iteration  2 RMS(Cart)=  0.00002680 RMS(Int)=  0.00005407
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005407
+ Iteration  1 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000045
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85137  -0.00003  -0.00005   0.00031   0.00026   2.85163
+    R2        2.24658  -0.00070   0.00002  -0.00053  -0.00050   2.24608
+    R3        2.51504  -0.00037   0.00003  -0.00087  -0.00084   2.51421
+    R4        2.88821   0.00000  -0.00033  -0.00066  -0.00099   2.88722
+    R5        2.05415  -0.00002   0.00019  -0.00041  -0.00022   2.05393
+    R6        2.04197   0.00105  -0.00028   0.00267   0.00239   2.04435
+    R7        2.04467   0.00010  -0.00008   0.00046   0.00038   2.04505
+    R8        2.04804   0.00037  -0.00009   0.00099   0.00090   2.04895
+    R9        2.04946   0.00021  -0.00010   0.00054   0.00045   2.04991
+   R10        1.80073  -0.00030   0.00004  -0.00078  -0.00075   1.79998
+    A1        2.18419  -0.00035   0.00058  -0.00100  -0.00054   2.18364
+    A2        1.96785   0.00006  -0.00031   0.00004  -0.00039   1.96746
+    A3        2.13104   0.00029   0.00020   0.00093   0.00101   2.13204
+    A4        1.95470   0.00044   0.00072   0.00190   0.00251   1.95721
+    A5        1.85702  -0.00028  -0.00061   0.00284   0.00207   1.85909
+    A6        1.90869  -0.00011   0.00025  -0.00388  -0.00371   1.90499
+    A7        1.91409   0.00020   0.00650   0.00251   0.00901   1.92310
+    A8        1.95350  -0.00027  -0.00564  -0.00202  -0.00762   1.94589
+    A9        1.87152  -0.00000  -0.00088  -0.00123  -0.00199   1.86953
+   A10        1.93151   0.00001  -0.00004   0.00201   0.00197   1.93348
+   A11        1.92207   0.00015  -0.00005   0.00063   0.00057   1.92264
+   A12        1.94025  -0.00003   0.00012  -0.00174  -0.00163   1.93863
+   A13        1.89639  -0.00008   0.00011  -0.00066  -0.00055   1.89584
+   A14        1.88676   0.00001  -0.00023   0.00010  -0.00012   1.88663
+   A15        1.88550  -0.00006   0.00010  -0.00038  -0.00029   1.88522
+   A16        1.88345   0.00036  -0.00020   0.00258   0.00238   1.88583
+    D1       -0.71412   0.00014   0.00872  -0.00248   0.00624  -0.70788
+    D2        1.37714   0.00046   0.01659   0.00347   0.02006   1.39720
+    D3       -2.88999   0.00025   0.01535   0.00162   0.01699  -2.87300
+    D4        2.44346   0.00039   0.00000   0.00000  -0.00000   2.44346
+    D5       -1.74846   0.00071   0.00787   0.00595   0.01381  -1.73465
+    D6        0.26759   0.00051   0.00663   0.00411   0.01074   0.27834
+    D7        3.11245  -0.00016   0.00345  -0.00295   0.00049   3.11294
+    D8       -0.01371   0.00009  -0.00500  -0.00053  -0.00553  -0.01924
+    D9        0.98024   0.00003   0.00184   0.00525   0.00711   0.98735
+   D10        3.07734   0.00003   0.00191   0.00613   0.00807   3.08540
+   D11       -1.11671   0.00003   0.00207   0.00494   0.00704  -1.10968
+   D12       -1.07730  -0.00003  -0.00180  -0.00107  -0.00295  -1.08025
+   D13        1.01981  -0.00002  -0.00172  -0.00019  -0.00199   1.01781
+   D14        3.10894  -0.00002  -0.00156  -0.00139  -0.00302   3.10591
+   D15        3.13102   0.00001  -0.00166   0.00008  -0.00153   3.12949
+   D16       -1.05506   0.00002  -0.00159   0.00096  -0.00058  -1.05563
+   D17        1.03408   0.00002  -0.00142  -0.00024  -0.00161   1.03247
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001050     0.000450     NO
+ RMS     Force            0.000296     0.000300     YES
+ Maximum Displacement     0.015789     0.001800     NO
+ RMS     Displacement     0.005551     0.001200     NO
+ Predicted change in Energy=-1.983456D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.061190    0.258105   -0.007419
+      2          6           0       -1.423080    0.042497    0.158691
+      3          6           0       -2.239128    1.218201   -0.376209
+      4          8           0        0.579643    0.737241   -0.963631
+      5          8           0        0.762168   -0.160751    1.042970
+      6          1           0       -1.666992   -0.863666   -0.389685
+      7          1           0       -1.639430   -0.148348    1.201340
+      8          1           0       -2.005044    1.406626   -1.415846
+      9          1           0       -3.299137    1.005936   -0.292923
+     10          1           0       -2.033143    2.123393    0.184964
+     11          1           0        1.685452   -0.017535    0.857749
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509019   0.000000
+     3  C    2.519773   1.527852   0.000000
+     4  O    1.188574   2.398578   2.919222   0.000000
+     5  O    1.330461   2.366130   3.594907   2.205936   0.000000
+     6  H    2.095497   1.086894   2.159095   2.817744   2.906442
+     7  H    2.125655   1.081825   2.171579   3.224229   2.406846
+     8  H    2.751744   2.163030   1.082194   2.707985   4.019939
+     9  H    3.454354   2.156793   1.084257   3.945502   4.431700
+    10  H    2.811147   2.168639   1.084766   3.172907   3.710425
+    11  H    1.860839   3.186732   4.295582   2.260515   0.952508
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744649   0.000000
+     8  H    2.514262   3.066151   0.000000
+     9  H    2.483681   2.513925   1.759599   0.000000
+    10  H    3.063790   2.519690   1.754177   1.754944   0.000000
+    11  H    3.675719   3.345147   4.562591   5.217056   4.343290
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570293   -0.096810   -0.073732
+      2          6           0        0.724750    0.626997   -0.349605
+      3          6           0        1.927297   -0.091875    0.259851
+      4          8           0       -0.715384   -1.275969   -0.108954
+      5          8           0       -1.571661    0.731684    0.210847
+      6          1           0        0.826306    0.677546   -1.430563
+      7          1           0        0.646553    1.644040    0.010748
+      8          1           0        1.987561   -1.111134   -0.098789
+      9          1           0        2.844018    0.423088   -0.004814
+     10          1           0        1.858193   -0.119008    1.342074
+     11          1           0       -2.356786    0.209876    0.347110
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8289517           3.8409135           2.9985980
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7011398033 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001051   -0.000036   -0.000129 Ang=  -0.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845242958     A.U. after   10 cycles
+            NFock= 10  Conv=0.62D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000010748    0.001250424    0.000295442
+      2        6           0.000155919    0.000149673    0.000612126
+      3        6           0.000029064   -0.000354806   -0.000840249
+      4        8          -0.000141752   -0.000049311    0.000086669
+      5        8          -0.000037337   -0.001009820   -0.000440869
+      6        1          -0.000026107    0.000001762    0.000027251
+      7        1          -0.000042164   -0.000037027    0.000317458
+      8        1          -0.000011598    0.000011644   -0.000012794
+      9        1          -0.000025537   -0.000001355   -0.000004566
+     10        1           0.000008374    0.000003931   -0.000004314
+     11        1           0.000080389    0.000034886   -0.000036154
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001250424 RMS     0.000359554
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001070735 RMS     0.000257502
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.09D-05 DEPred=-1.98D-05 R= 1.05D+00
+ TightC=F SS=  1.41D+00  RLast= 3.81D-02 DXNew= 2.7941D+00 1.1425D-01
+ Trust test= 1.05D+00 RLast= 3.81D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00290   0.01981   0.02219   0.05352   0.05745
+     Eigenvalues ---    0.06326   0.06654   0.09996   0.13286   0.15900
+     Eigenvalues ---    0.16933   0.17611   0.18780   0.23228   0.26302
+     Eigenvalues ---    0.30341   0.37408   0.39639   0.44156   0.45687
+     Eigenvalues ---    0.46520   0.47811   0.50753   0.52293   0.57263
+     Eigenvalues ---    1.114071000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.18156988D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.06101   -0.06101
+ Iteration  1 RMS(Cart)=  0.00072542 RMS(Int)=  0.00000078
+ Iteration  2 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000069
+ Iteration  1 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85163  -0.00004   0.00002  -0.00009  -0.00007   2.85156
+    R2        2.24608  -0.00015  -0.00003  -0.00008  -0.00011   2.24597
+    R3        2.51421  -0.00005  -0.00005  -0.00007  -0.00012   2.51408
+    R4        2.88722   0.00004  -0.00006   0.00023   0.00017   2.88740
+    R5        2.05393  -0.00001  -0.00001  -0.00007  -0.00009   2.05384
+    R6        2.04435   0.00032   0.00015   0.00052   0.00067   2.04502
+    R7        2.04505   0.00001   0.00002   0.00001   0.00004   2.04509
+    R8        2.04895   0.00002   0.00006   0.00003   0.00008   2.04903
+    R9        2.04991   0.00000   0.00003  -0.00004  -0.00001   2.04990
+   R10        1.79998   0.00009  -0.00005   0.00022   0.00018   1.80016
+    A1        2.18364  -0.00012  -0.00003  -0.00032  -0.00036   2.18329
+    A2        1.96746   0.00005  -0.00002   0.00021   0.00019   1.96764
+    A3        2.13204   0.00007   0.00006   0.00011   0.00017   2.13222
+    A4        1.95721  -0.00013   0.00015  -0.00081  -0.00065   1.95656
+    A5        1.85909   0.00008   0.00013   0.00055   0.00067   1.85976
+    A6        1.90499  -0.00001  -0.00023   0.00005  -0.00017   1.90481
+    A7        1.92310  -0.00040   0.00055  -0.00011   0.00044   1.92354
+    A8        1.94589   0.00045  -0.00046   0.00019  -0.00027   1.94561
+    A9        1.86953  -0.00001  -0.00012   0.00018   0.00006   1.86958
+   A10        1.93348   0.00002   0.00012  -0.00002   0.00010   1.93358
+   A11        1.92264   0.00001   0.00003   0.00004   0.00007   1.92271
+   A12        1.93863  -0.00001  -0.00010   0.00001  -0.00009   1.93854
+   A13        1.89584  -0.00001  -0.00003  -0.00006  -0.00010   1.89574
+   A14        1.88663  -0.00001  -0.00001  -0.00002  -0.00002   1.88661
+   A15        1.88522   0.00000  -0.00002   0.00005   0.00003   1.88525
+   A16        1.88583  -0.00005   0.00015  -0.00039  -0.00025   1.88558
+    D1       -0.70788   0.00044   0.00038  -0.00001   0.00037  -0.70750
+    D2        1.39720  -0.00007   0.00122  -0.00026   0.00097   1.39816
+    D3       -2.87300  -0.00005   0.00104   0.00026   0.00130  -2.87170
+    D4        2.44346   0.00107  -0.00000   0.00000   0.00000   2.44346
+    D5       -1.73465   0.00056   0.00084  -0.00025   0.00060  -1.73406
+    D6        0.27834   0.00058   0.00066   0.00027   0.00093   0.27926
+    D7        3.11294  -0.00030   0.00003   0.00078   0.00081   3.11375
+    D8       -0.01924   0.00032  -0.00034   0.00079   0.00046  -0.01878
+    D9        0.98735  -0.00016   0.00043   0.00067   0.00110   0.98845
+   D10        3.08540  -0.00016   0.00049   0.00060   0.00109   3.08650
+   D11       -1.10968  -0.00016   0.00043   0.00069   0.00112  -1.10856
+   D12       -1.08025   0.00009  -0.00018   0.00056   0.00038  -1.07987
+   D13        1.01781   0.00009  -0.00012   0.00050   0.00037   1.01818
+   D14        3.10591   0.00009  -0.00018   0.00059   0.00040   3.10632
+   D15        3.12949   0.00008  -0.00009   0.00029   0.00020   3.12969
+   D16       -1.05563   0.00008  -0.00004   0.00022   0.00019  -1.05545
+   D17        1.03247   0.00008  -0.00010   0.00031   0.00022   1.03269
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000321     0.000450     YES
+ RMS     Force            0.000068     0.000300     YES
+ Maximum Displacement     0.002416     0.001800     NO
+ RMS     Displacement     0.000725     0.001200     YES
+ Predicted change in Energy=-3.108787D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.060969    0.258017   -0.007319
+      2          6           0       -1.423222    0.041876    0.158450
+      3          6           0       -2.238756    1.218122   -0.376306
+      4          8           0        0.578987    0.738125   -0.963210
+      5          8           0        0.762088   -0.161034    1.042814
+      6          1           0       -1.667354   -0.864324   -0.389672
+      7          1           0       -1.639682   -0.148652    1.201503
+      8          1           0       -2.005037    1.406341   -1.416082
+      9          1           0       -3.298930    1.006629   -0.292596
+     10          1           0       -2.031865    2.123200    0.184704
+     11          1           0        1.685303   -0.016599    0.857715
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508980   0.000000
+     3  C    2.519263   1.527944   0.000000
+     4  O    1.188517   2.398275   2.917966   0.000000
+     5  O    1.330395   2.366189   3.594584   2.205934   0.000000
+     6  H    2.095936   1.086848   2.159458   2.818304   2.906686
+     7  H    2.125757   1.082180   2.171736   3.224104   2.407038
+     8  H    2.751662   2.163198   1.082213   2.707173   4.019927
+     9  H    3.454089   2.156959   1.084300   3.944624   4.431549
+    10  H    2.809935   2.168650   1.084759   3.170597   3.709481
+    11  H    1.860688   3.186741   4.294832   2.260378   0.952601
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744932   0.000000
+     8  H    2.514651   3.066470   0.000000
+     9  H    2.484337   2.513983   1.759588   0.000000
+    10  H    3.063997   2.519722   1.754173   1.754993   0.000000
+    11  H    3.676265   3.345318   4.562184   5.216588   4.341546
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570220   -0.096724   -0.073930
+      2          6           0        0.724564    0.627518   -0.349664
+      3          6           0        1.926816   -0.091910    0.259949
+      4          8           0       -0.714463   -1.275928   -0.109205
+      5          8           0       -1.571924    0.731166    0.210919
+      6          1           0        0.826387    0.679274   -1.430493
+      7          1           0        0.646214    1.644468    0.011979
+      8          1           0        1.987650   -1.110761   -0.099811
+      9          1           0        2.843738    0.423499   -0.003325
+     10          1           0        1.856737   -0.120325    1.342069
+     11          1           0       -2.356588    0.208640    0.347736
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8289032           3.8420470           2.9993985
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7095989110 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000227    0.000046   -0.000122 Ang=  -0.03 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845243308     A.U. after    9 cycles
+            NFock=  9  Conv=0.49D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000118197    0.001187149    0.000298672
+      2        6           0.000078240    0.000244052    0.000927228
+      3        6          -0.000034490   -0.000424244   -0.000861838
+      4        8          -0.000019501   -0.000012397    0.000009195
+      5        8           0.000110350   -0.000980467   -0.000455364
+      6        1          -0.000013630    0.000002135   -0.000002310
+      7        1          -0.000004468   -0.000020370    0.000074127
+      8        1          -0.000001448    0.000003102    0.000006406
+      9        1           0.000001337    0.000002762    0.000001260
+     10        1           0.000005580    0.000002632   -0.000000929
+     11        1          -0.000003774   -0.000004355    0.000003554
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001187149 RMS     0.000371305
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001093239 RMS     0.000254119
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -3.50D-07 DEPred=-3.11D-07 R= 1.13D+00
+ Trust test= 1.13D+00 RLast= 3.33D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00286   0.02062   0.02247   0.05363   0.05729
+     Eigenvalues ---    0.06331   0.06650   0.09997   0.13144   0.15880
+     Eigenvalues ---    0.16936   0.17730   0.18680   0.22855   0.25036
+     Eigenvalues ---    0.30277   0.37781   0.39449   0.42681   0.45365
+     Eigenvalues ---    0.46654   0.47692   0.48285   0.52236   0.57320
+     Eigenvalues ---    1.109981000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-2.71714981D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.32233   -0.33793    0.01559
+ Iteration  1 RMS(Cart)=  0.00020283 RMS(Int)=  0.00000023
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000022
+ Iteration  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000003
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85156   0.00001  -0.00003   0.00007   0.00005   2.85160
+    R2        2.24597  -0.00002  -0.00003   0.00001  -0.00002   2.24595
+    R3        2.51408   0.00001  -0.00003   0.00003   0.00000   2.51409
+    R4        2.88740  -0.00001   0.00007  -0.00010  -0.00003   2.88737
+    R5        2.05384   0.00000  -0.00003   0.00002  -0.00001   2.05384
+    R6        2.04502   0.00008   0.00018   0.00002   0.00020   2.04523
+    R7        2.04509  -0.00001   0.00001  -0.00001  -0.00001   2.04508
+    R8        2.04903  -0.00000   0.00001  -0.00001   0.00001   2.04904
+    R9        2.04990   0.00000  -0.00001   0.00003   0.00002   2.04991
+   R10        1.80016  -0.00001   0.00007  -0.00008  -0.00001   1.80014
+    A1        2.18329  -0.00002  -0.00011  -0.00000  -0.00011   2.18318
+    A2        1.96764   0.00002   0.00007   0.00003   0.00009   1.96774
+    A3        2.13222  -0.00000   0.00004  -0.00002   0.00002   2.13223
+    A4        1.95656  -0.00001  -0.00025   0.00018  -0.00007   1.95649
+    A5        1.85976   0.00003   0.00019  -0.00006   0.00012   1.85988
+    A6        1.90481  -0.00003   0.00000  -0.00007  -0.00007   1.90474
+    A7        1.92354  -0.00044   0.00000  -0.00004  -0.00004   1.92350
+    A8        1.94561   0.00043   0.00003   0.00006   0.00009   1.94571
+    A9        1.86958   0.00000   0.00005  -0.00008  -0.00003   1.86955
+   A10        1.93358   0.00000   0.00000   0.00001   0.00001   1.93359
+   A11        1.92271   0.00000   0.00001   0.00003   0.00004   1.92276
+   A12        1.93854  -0.00000  -0.00000  -0.00001  -0.00002   1.93852
+   A13        1.89574  -0.00000  -0.00002   0.00003   0.00001   1.89575
+   A14        1.88661  -0.00000  -0.00001  -0.00004  -0.00004   1.88657
+   A15        1.88525   0.00000   0.00001  -0.00002  -0.00000   1.88525
+   A16        1.88558   0.00001  -0.00012   0.00016   0.00004   1.88562
+    D1       -0.70750   0.00045   0.00002  -0.00009  -0.00007  -0.70757
+    D2        1.39816  -0.00008  -0.00000  -0.00008  -0.00008   1.39809
+    D3       -2.87170  -0.00008   0.00015  -0.00024  -0.00009  -2.87179
+    D4        2.44346   0.00109   0.00000   0.00000   0.00000   2.44346
+    D5       -1.73406   0.00057  -0.00002   0.00002  -0.00001  -1.73406
+    D6        0.27926   0.00057   0.00013  -0.00015  -0.00002   0.27925
+    D7        3.11375  -0.00031   0.00025  -0.00036  -0.00011   3.11364
+    D8       -0.01878   0.00031   0.00023  -0.00028  -0.00004  -0.01882
+    D9        0.98845  -0.00018   0.00024   0.00019   0.00044   0.98889
+   D10        3.08650  -0.00018   0.00023   0.00026   0.00048   3.08698
+   D11       -1.10856  -0.00018   0.00025   0.00025   0.00050  -1.10806
+   D12       -1.07987   0.00008   0.00017   0.00018   0.00035  -1.07951
+   D13        1.01818   0.00009   0.00015   0.00025   0.00040   1.01858
+   D14        3.10632   0.00009   0.00018   0.00024   0.00041   3.10673
+   D15        3.12969   0.00009   0.00009   0.00027   0.00036   3.13005
+   D16       -1.05545   0.00010   0.00007   0.00034   0.00041  -1.05504
+   D17        1.03269   0.00010   0.00010   0.00033   0.00042   1.03311
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000076     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000626     0.001800     YES
+ RMS     Displacement     0.000203     0.001200     YES
+ Predicted change in Energy=-1.918659D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.509          -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3304         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5279         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0868         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0822         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0822         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0843         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0848         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.0931         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.7377         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1669         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.1024         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.5565         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.1376         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.2106         -DE/DX =   -0.0004              !
+ ! A8    A(3,2,7)              111.4755         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              107.1193         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.786          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1633         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0699         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.6179         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.0949         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0169         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0357         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -40.537          -DE/DX =    0.0004              !
+ ! D2    D(4,1,2,6)             80.1089         -DE/DX =   -0.0001              !
+ ! D3    D(4,1,2,7)           -164.5363         -DE/DX =   -0.0001              !
+ ! D4    D(5,1,2,3)            140.0            -DE/DX =    0.0011              !
+ ! D5    D(5,1,2,6)            -99.3541         -DE/DX =    0.0006              !
+ ! D6    D(5,1,2,7)             16.0007         -DE/DX =    0.0006              !
+ ! D7    D(2,1,5,11)           178.4048         -DE/DX =   -0.0003              !
+ ! D8    D(4,1,5,11)            -1.0762         -DE/DX =    0.0003              !
+ ! D9    D(1,2,3,8)             56.6339         -DE/DX =   -0.0002              !
+ ! D10   D(1,2,3,9)            176.8432         -DE/DX =   -0.0002              !
+ ! D11   D(1,2,3,10)           -63.5156         -DE/DX =   -0.0002              !
+ ! D12   D(6,2,3,8)            -61.8717         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.3376         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           177.9788         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.3181         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.4726         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.1686         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02772152 RMS(Int)=  0.02007057
+ Iteration  2 RMS(Cart)=  0.00077358 RMS(Int)=  0.02006494
+ Iteration  3 RMS(Cart)=  0.00000273 RMS(Int)=  0.02006494
+ Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.02006494
+ Iteration  1 RMS(Cart)=  0.01566800 RMS(Int)=  0.01140693
+ Iteration  2 RMS(Cart)=  0.00888506 RMS(Int)=  0.01272960
+ Iteration  3 RMS(Cart)=  0.00504579 RMS(Int)=  0.01444497
+ Iteration  4 RMS(Cart)=  0.00286775 RMS(Int)=  0.01563244
+ Iteration  5 RMS(Cart)=  0.00163059 RMS(Int)=  0.01636054
+ Iteration  6 RMS(Cart)=  0.00092737 RMS(Int)=  0.01678933
+ Iteration  7 RMS(Cart)=  0.00052750 RMS(Int)=  0.01703760
+ Iteration  8 RMS(Cart)=  0.00030007 RMS(Int)=  0.01718018
+ Iteration  9 RMS(Cart)=  0.00017071 RMS(Int)=  0.01726171
+ Iteration 10 RMS(Cart)=  0.00009712 RMS(Int)=  0.01730823
+ Iteration 11 RMS(Cart)=  0.00005525 RMS(Int)=  0.01733474
+ Iteration 12 RMS(Cart)=  0.00003143 RMS(Int)=  0.01734984
+ Iteration 13 RMS(Cart)=  0.00001788 RMS(Int)=  0.01735843
+ Iteration 14 RMS(Cart)=  0.00001017 RMS(Int)=  0.01736332
+ Iteration 15 RMS(Cart)=  0.00000579 RMS(Int)=  0.01736610
+ Iteration 16 RMS(Cart)=  0.00000329 RMS(Int)=  0.01736768
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01736858
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01736910
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736939
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.062421    0.311390    0.034476
+      2          6           0       -1.418674    0.078345    0.205262
+      3          6           0       -2.250848    1.210937   -0.394625
+      4          8           0        0.570406    0.813037   -0.915736
+      5          8           0        0.782354   -0.230825    1.014006
+      6          1           0       -1.661136   -0.813177   -0.367193
+      7          1           0       -1.621098   -0.143792    1.245038
+      8          1           0       -1.993889    1.367280   -1.434262
+      9          1           0       -3.306889    0.973113   -0.331126
+     10          1           0       -2.083927    2.141572    0.137403
+     11          1           0        1.703780   -0.106181    0.806758
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509013   0.000000
+     3  C    2.518834   1.528118   0.000000
+     4  O    1.188529   2.398510   2.896438   0.000000
+     5  O    1.331083   2.365202   3.641872   2.204196   0.000000
+     6  H    2.096816   1.086878   2.108447   2.815182   2.866616
+     7  H    2.122943   1.082337   2.218191   3.222911   2.416099
+     8  H    2.738705   2.163392   1.082273   2.674259   4.031809
+     9  H    3.453084   2.157238   1.084350   3.924386   4.469984
+    10  H    2.822583   2.168888   1.084895   3.149538   3.822600
+    11  H    1.861410   3.185211   4.337880   2.257540   0.952635
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.746129   0.000000
+     8  H    2.450255   3.098541   0.000000
+     9  H    2.429122   2.563915   1.759614   0.000000
+    10  H    3.027195   2.581464   1.754356   1.755121   0.000000
+    11  H    3.633272   3.353851   4.567934   5.250377   4.455015
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564361   -0.097543   -0.025509
+      2          6           0        0.711378    0.668405   -0.276378
+      3          6           0        1.943197   -0.092356    0.212509
+      4          8           0       -0.680318   -1.277642   -0.106271
+      5          8           0       -1.610932    0.701160    0.170817
+      6          1           0        0.815385    0.754399   -1.354845
+      7          1           0        0.601207    1.671182    0.115735
+      8          1           0        1.983919   -1.080448   -0.227185
+      9          1           0        2.845796    0.444274   -0.057969
+     10          1           0        1.929825   -0.203957    1.291565
+     11          1           0       -2.387419    0.155365    0.252598
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0837715           3.8258508           2.9607313
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6908232986 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.45D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999900   -0.012043   -0.000722   -0.007426 Ang=  -1.62 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522730.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844231857     A.U. after   12 cycles
+            NFock= 12  Conv=0.50D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001565584   -0.014161417   -0.007759726
+      2        6          -0.000098684    0.001394954   -0.007033437
+      3        6          -0.000976758    0.003624678    0.007343123
+      4        8          -0.000419982    0.005923746    0.002574746
+      5        8          -0.000849712    0.003298867    0.002315557
+      6        1           0.005011965   -0.004128616    0.003182419
+      7        1          -0.003951172    0.004048745   -0.000474806
+      8        1           0.000778140   -0.000952658    0.000663272
+      9        1          -0.000037432    0.000095227    0.000014511
+     10        1          -0.000803992    0.000872260   -0.000749962
+     11        1          -0.000217958   -0.000015785   -0.000075699
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014161417 RMS     0.004007648
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006959424 RMS     0.002417719
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00286   0.02077   0.02245   0.05313   0.05793
+     Eigenvalues ---    0.06328   0.06652   0.09996   0.13182   0.15872
+     Eigenvalues ---    0.16937   0.17712   0.18690   0.22800   0.25013
+     Eigenvalues ---    0.30242   0.37745   0.39436   0.42678   0.45364
+     Eigenvalues ---    0.46629   0.47675   0.48281   0.52236   0.57319
+     Eigenvalues ---    1.109971000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.55349553D-03 EMin= 2.85757169D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03535424 RMS(Int)=  0.00139595
+ Iteration  2 RMS(Cart)=  0.00123339 RMS(Int)=  0.00043162
+ Iteration  3 RMS(Cart)=  0.00000096 RMS(Int)=  0.00043162
+ Iteration  1 RMS(Cart)=  0.00000130 RMS(Int)=  0.00000095
+ Iteration  2 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000106
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85162  -0.00036   0.00000   0.00018   0.00018   2.85180
+    R2        2.24600   0.00026   0.00000  -0.00048  -0.00048   2.24551
+    R3        2.51538  -0.00027   0.00000   0.00018   0.00018   2.51556
+    R4        2.88772   0.00041   0.00000  -0.00450  -0.00450   2.88322
+    R5        2.05390   0.00059   0.00000   0.00190   0.00190   2.05580
+    R6        2.04532  -0.00055   0.00000   0.00162   0.00162   2.04694
+    R7        2.04520  -0.00059   0.00000  -0.00087  -0.00087   2.04433
+    R8        2.04913   0.00002   0.00000  -0.00022  -0.00022   2.04891
+    R9        2.05015   0.00026   0.00000  -0.00024  -0.00024   2.04991
+   R10        1.80022  -0.00020   0.00000  -0.00064  -0.00064   1.79958
+    A1        2.18360   0.00066   0.00000   0.00431   0.00328   2.18689
+    A2        1.96564  -0.00100   0.00000  -0.00054  -0.00157   1.96407
+    A3        2.12833   0.00087   0.00000   0.00456   0.00352   2.13186
+    A4        1.95585   0.00214   0.00000   0.00799   0.00723   1.96308
+    A5        1.86087  -0.00475   0.00000  -0.00765  -0.00875   1.85212
+    A6        1.90074   0.00303   0.00000   0.00349   0.00291   1.90365
+    A7        1.85428   0.00678   0.00000   0.06556   0.06570   1.91998
+    A8        2.01241  -0.00696   0.00000  -0.05569  -0.05536   1.95705
+    A9        1.87121  -0.00026   0.00000  -0.00978  -0.00886   1.86235
+   A10        1.93358  -0.00227   0.00000  -0.00020  -0.00020   1.93338
+   A11        1.92284   0.00012   0.00000   0.00026   0.00026   1.92309
+   A12        1.93851   0.00236   0.00000   0.00105   0.00105   1.93956
+   A13        1.89564   0.00070   0.00000   0.00109   0.00109   1.89673
+   A14        1.88665  -0.00010   0.00000  -0.00282  -0.00282   1.88383
+   A15        1.88521  -0.00080   0.00000   0.00060   0.00060   1.88581
+   A16        1.88573  -0.00020   0.00000   0.00047   0.00047   1.88620
+    D1       -0.63588  -0.00077   0.00000   0.08331   0.08333  -0.55255
+    D2        1.38599   0.00567   0.00000   0.16174   0.16161   1.54760
+    D3       -2.88341   0.00439   0.00000   0.14807   0.14820  -2.73521
+    D4        2.61799  -0.00613   0.00000   0.00000   0.00000   2.61800
+    D5       -1.64332   0.00032   0.00000   0.07843   0.07829  -1.56504
+    D6        0.37046  -0.00097   0.00000   0.06476   0.06487   0.43534
+    D7        3.06407   0.00253   0.00000   0.03333   0.03334   3.09741
+    D8        0.03070  -0.00262   0.00000  -0.04696  -0.04697  -0.01627
+    D9        0.95941  -0.00012   0.00000   0.02537   0.02551   0.98492
+   D10        3.05741  -0.00064   0.00000   0.02677   0.02692   3.08433
+   D11       -1.13763  -0.00005   0.00000   0.02836   0.02851  -1.10912
+   D12       -1.06645   0.00043   0.00000  -0.00857  -0.00915  -1.07561
+   D13        1.03155  -0.00008   0.00000  -0.00717  -0.00775   1.02380
+   D14        3.11970   0.00051   0.00000  -0.00558  -0.00616   3.11354
+   D15       -3.13637   0.00014   0.00000  -0.00920  -0.00877   3.13805
+   D16       -1.03837  -0.00038   0.00000  -0.00780  -0.00736  -1.04573
+   D17        1.04979   0.00021   0.00000  -0.00621  -0.00578   1.04401
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005236     0.000450     NO
+ RMS     Force            0.001978     0.000300     NO
+ Maximum Displacement     0.123358     0.001800     NO
+ RMS     Displacement     0.035370     0.001200     NO
+ Predicted change in Energy=-1.379417D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.064270    0.297404    0.020807
+      2          6           0       -1.418614    0.070587    0.185167
+      3          6           0       -2.250936    1.208328   -0.398486
+      4          8           0        0.574166    0.878316   -0.881713
+      5          8           0        0.777058   -0.261842    0.996106
+      6          1           0       -1.641532   -0.858486   -0.335042
+      7          1           0       -1.636775   -0.098935    1.232534
+      8          1           0       -2.013383    1.360939   -1.442802
+      9          1           0       -3.307608    0.981168   -0.312410
+     10          1           0       -2.063415    2.139042    0.126226
+     11          1           0        1.699270   -0.114821    0.809614
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509108   0.000000
+     3  C    2.523047   1.525734   0.000000
+     4  O    1.188273   2.400381   2.885067   0.000000
+     5  O    1.331177   2.364129   3.643492   2.206203   0.000000
+     6  H    2.091046   1.087882   2.155718   2.867864   2.824450
+     7  H    2.125776   1.083194   2.178613   3.211435   2.430849
+     8  H    2.754978   2.160797   1.081812   2.691311   4.045770
+     9  H    3.456606   2.155235   1.084235   3.924646   4.465622
+    10  H    2.815988   2.167429   1.084766   3.092282   3.819584
+    11  H    1.861551   3.185202   4.337552   2.261143   0.952297
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.741906   0.000000
+     8  H    2.508238   3.070910   0.000000
+     9  H    2.482065   2.518959   1.759838   0.000000
+    10  H    3.062014   2.532682   1.752084   1.755304   0.000000
+    11  H    3.608910   3.362783   4.586397   5.246804   4.439000
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568050   -0.097777   -0.050246
+      2          6           0        0.710634    0.675006   -0.262806
+      3          6           0        1.942505   -0.096803    0.200514
+      4          8           0       -0.671533   -1.280572   -0.098001
+      5          8           0       -1.613469    0.696380    0.169857
+      6          1           0        0.772663    0.868190   -1.331600
+      7          1           0        0.626440    1.639226    0.223507
+      8          1           0        2.003137   -1.056297   -0.295483
+      9          1           0        2.842113    0.466222   -0.021467
+     10          1           0        1.912873   -0.274966    1.270139
+     11          1           0       -2.387752    0.148605    0.255286
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0831589           3.8345114           2.9588248
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7044251225 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999954   -0.009515   -0.000323   -0.001166 Ang=  -1.10 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522744.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845661944     A.U. after   12 cycles
+            NFock= 12  Conv=0.77D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000063737   -0.000487872   -0.000193440
+      2        6           0.000631756   -0.000569502   -0.000200849
+      3        6          -0.000069087    0.000365976    0.000288159
+      4        8          -0.000007073    0.000694321    0.000405317
+      5        8          -0.000697623   -0.000439995   -0.000298269
+      6        1           0.000145840   -0.000202245    0.000710833
+      7        1          -0.000062646    0.000667274   -0.000309668
+      8        1          -0.000045690   -0.000010797   -0.000209018
+      9        1          -0.000094872   -0.000043830   -0.000063550
+     10        1          -0.000040202   -0.000083637   -0.000050013
+     11        1           0.000175858    0.000110309   -0.000079502
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000710833 RMS     0.000344419
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000618687 RMS     0.000255446
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.43D-03 DEPred=-1.38D-03 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 2.81D-01 DXNew= 2.7941D+00 8.4255D-01
+ Trust test= 1.04D+00 RLast= 2.81D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00286   0.01948   0.02243   0.05353   0.05768
+     Eigenvalues ---    0.06334   0.06643   0.10036   0.13191   0.15872
+     Eigenvalues ---    0.16936   0.17750   0.18754   0.22778   0.24978
+     Eigenvalues ---    0.30274   0.37743   0.39454   0.42689   0.45365
+     Eigenvalues ---    0.46649   0.47719   0.48285   0.52215   0.57317
+     Eigenvalues ---    1.110011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.21948492D-05 EMin= 2.85815156D-03
+ Quartic linear search produced a step of  0.14405.
+ Iteration  1 RMS(Cart)=  0.00794375 RMS(Int)=  0.00009885
+ Iteration  2 RMS(Cart)=  0.00005688 RMS(Int)=  0.00007811
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007811
+ Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000031
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85180  -0.00046   0.00003  -0.00104  -0.00101   2.85079
+    R2        2.24551   0.00003  -0.00007   0.00000  -0.00007   2.24544
+    R3        2.51556  -0.00042   0.00003  -0.00068  -0.00065   2.51491
+    R4        2.88322   0.00032  -0.00065   0.00155   0.00090   2.88412
+    R5        2.05580  -0.00020   0.00027  -0.00104  -0.00076   2.05504
+    R6        2.04694  -0.00039   0.00023  -0.00035  -0.00011   2.04683
+    R7        2.04433   0.00019  -0.00013   0.00065   0.00052   2.04485
+    R8        2.04891   0.00010  -0.00003   0.00024   0.00021   2.04912
+    R9        2.04991  -0.00010  -0.00004  -0.00072  -0.00076   2.04915
+   R10        1.79958   0.00020  -0.00009   0.00053   0.00043   1.80001
+    A1        2.18689   0.00035   0.00047   0.00213   0.00242   2.18931
+    A2        1.96407  -0.00059  -0.00023  -0.00232  -0.00272   1.96135
+    A3        2.13186   0.00025   0.00051   0.00024   0.00057   2.13243
+    A4        1.96308   0.00022   0.00104  -0.00034   0.00054   1.96362
+    A5        1.85212  -0.00008  -0.00126   0.00755   0.00609   1.85820
+    A6        1.90365  -0.00003   0.00042  -0.00507  -0.00477   1.89888
+    A7        1.91998   0.00021   0.00947   0.00043   0.00989   1.92987
+    A8        1.95705  -0.00031  -0.00797  -0.00182  -0.00976   1.94729
+    A9        1.86235  -0.00002  -0.00128  -0.00025  -0.00135   1.86100
+   A10        1.93338   0.00003  -0.00003   0.00228   0.00225   1.93563
+   A11        1.92309  -0.00001   0.00004  -0.00057  -0.00053   1.92256
+   A12        1.93956   0.00004   0.00015  -0.00189  -0.00174   1.93781
+   A13        1.89673  -0.00007   0.00016  -0.00116  -0.00100   1.89573
+   A14        1.88383   0.00000  -0.00041   0.00063   0.00022   1.88406
+   A15        1.88581   0.00000   0.00009   0.00071   0.00079   1.88660
+   A16        1.88620  -0.00014   0.00007  -0.00048  -0.00042   1.88578
+    D1       -0.55255   0.00028   0.01200   0.00178   0.01379  -0.53876
+    D2        1.54760   0.00062   0.02328   0.00700   0.03028   1.57788
+    D3       -2.73521   0.00054   0.02135   0.00817   0.02953  -2.70568
+    D4        2.61800   0.00016   0.00000   0.00000  -0.00000   2.61800
+    D5       -1.56504   0.00049   0.01128   0.00522   0.01648  -1.54855
+    D6        0.43534   0.00042   0.00935   0.00639   0.01574   0.45108
+    D7        3.09741   0.00010   0.00480   0.00336   0.00816   3.10557
+    D8       -0.01627  -0.00002  -0.00677   0.00161  -0.00515  -0.02143
+    D9        0.98492   0.00014   0.00368   0.00551   0.00921   0.99413
+   D10        3.08433   0.00007   0.00388   0.00516   0.00906   3.09339
+   D11       -1.10912   0.00009   0.00411   0.00445   0.00858  -1.10054
+   D12       -1.07561  -0.00004  -0.00132  -0.00403  -0.00545  -1.08106
+   D13        1.02380  -0.00011  -0.00112  -0.00437  -0.00559   1.01821
+   D14        3.11354  -0.00009  -0.00089  -0.00508  -0.00607   3.10746
+   D15        3.13805   0.00003  -0.00126  -0.00284  -0.00402   3.13403
+   D16       -1.04573  -0.00004  -0.00106  -0.00318  -0.00417  -1.04989
+   D17        1.04401  -0.00002  -0.00083  -0.00389  -0.00464   1.03937
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000629     0.000450     NO
+ RMS     Force            0.000256     0.000300     YES
+ Maximum Displacement     0.025171     0.001800     NO
+ RMS     Displacement     0.007946     0.001200     NO
+ Predicted change in Energy=-3.347111D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.064925    0.295754    0.017594
+      2          6           0       -1.417484    0.067639    0.179498
+      3          6           0       -2.250713    1.207456   -0.400037
+      4          8           0        0.576999    0.891636   -0.873817
+      5          8           0        0.773794   -0.268417    0.992441
+      6          1           0       -1.642836   -0.867101   -0.328527
+      7          1           0       -1.633763   -0.090058    1.229037
+      8          1           0       -2.020770    1.360555   -1.446268
+      9          1           0       -3.307395    0.982495   -0.307157
+     10          1           0       -2.056866    2.136697    0.124158
+     11          1           0        1.696609   -0.114957    0.813078
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508571   0.000000
+     3  C    2.523450   1.526209   0.000000
+     4  O    1.188237   2.401334   2.884470   0.000000
+     5  O    1.330831   2.361252   3.642093   2.206211   0.000000
+     6  H    2.094870   1.087479   2.162964   2.884122   2.818418
+     7  H    2.121789   1.083133   2.172108   3.205181   2.425721
+     8  H    2.761669   2.163030   1.082087   2.701108   4.050980
+     9  H    3.456822   2.155356   1.084348   3.926560   4.462044
+    10  H    2.811125   2.166304   1.084364   3.079509   3.814594
+    11  H    1.861148   3.183134   4.336102   2.261055   0.952527
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740656   0.000000
+     8  H    2.520839   3.067786   0.000000
+     9  H    2.488417   2.512232   1.759519   0.000000
+    10  H    3.065803   2.521550   1.752123   1.755573   0.000000
+    11  H    3.608444   3.356340   4.593548   5.243985   4.430929
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568440   -0.098457   -0.054747
+      2          6           0        0.709693    0.675893   -0.261012
+      3          6           0        1.942285   -0.098070    0.198349
+      4          8           0       -0.671666   -1.281460   -0.096632
+      5          8           0       -1.611944    0.696564    0.169200
+      6          1           0        0.769808    0.893881   -1.324722
+      7          1           0        0.626021    1.629120    0.246466
+      8          1           0        2.011171   -1.051100   -0.309490
+      9          1           0        2.840770    0.471647   -0.011309
+     10          1           0        1.906236   -0.289673    1.265042
+     11          1           0       -2.386356    0.149097    0.257933
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0753301           3.8386863           2.9594395
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7239704287 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999998   -0.001994    0.000041   -0.000038 Ang=  -0.23 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845696979     A.U. after   11 cycles
+            NFock= 11  Conv=0.50D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000220367    0.000987987    0.000462897
+      2        6           0.000045256    0.000303686    0.000961591
+      3        6           0.000008527   -0.000601226   -0.000807882
+      4        8          -0.000022110    0.000048944    0.000022561
+      5        8           0.000199046   -0.000938533   -0.000539293
+      6        1          -0.000066048    0.000080712    0.000047840
+      7        1           0.000112588    0.000022657   -0.000141262
+      8        1           0.000003783    0.000002057   -0.000068683
+      9        1          -0.000037452    0.000014903   -0.000005395
+     10        1          -0.000003172    0.000083517    0.000036634
+     11        1          -0.000020051   -0.000004704    0.000030993
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000987987 RMS     0.000371288
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001107665 RMS     0.000262222
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.50D-05 DEPred=-3.35D-05 R= 1.05D+00
+ TightC=F SS=  1.41D+00  RLast= 5.72D-02 DXNew= 2.7941D+00 1.7149D-01
+ Trust test= 1.05D+00 RLast= 5.72D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.01816   0.02242   0.05360   0.05758
+     Eigenvalues ---    0.06326   0.06647   0.10040   0.13431   0.15910
+     Eigenvalues ---    0.16936   0.17750   0.18775   0.22710   0.25130
+     Eigenvalues ---    0.30285   0.37768   0.39462   0.42668   0.45430
+     Eigenvalues ---    0.46674   0.47611   0.48297   0.52422   0.57325
+     Eigenvalues ---    1.110011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.05232251D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.05293   -0.05293
+ Iteration  1 RMS(Cart)=  0.00074858 RMS(Int)=  0.00000109
+ Iteration  2 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000100
+ Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85079  -0.00005  -0.00005  -0.00011  -0.00016   2.85063
+    R2        2.24544  -0.00000  -0.00000   0.00001   0.00001   2.24545
+    R3        2.51491   0.00012  -0.00003   0.00026   0.00023   2.51514
+    R4        2.88412  -0.00004   0.00005  -0.00016  -0.00011   2.88401
+    R5        2.05504  -0.00008  -0.00004  -0.00018  -0.00022   2.05481
+    R6        2.04683  -0.00016  -0.00001  -0.00027  -0.00027   2.04655
+    R7        2.04485   0.00007   0.00003   0.00013   0.00016   2.04501
+    R8        2.04912   0.00003   0.00001   0.00006   0.00007   2.04919
+    R9        2.04915   0.00009  -0.00004   0.00021   0.00017   2.04932
+   R10        1.80001  -0.00003   0.00002  -0.00009  -0.00007   1.79995
+    A1        2.18931  -0.00005   0.00013  -0.00020  -0.00007   2.18924
+    A2        1.96135   0.00006  -0.00014   0.00026   0.00012   1.96146
+    A3        2.13243  -0.00001   0.00003  -0.00006  -0.00003   2.13240
+    A4        1.96362   0.00006   0.00003   0.00015   0.00018   1.96380
+    A5        1.85820   0.00008   0.00032   0.00052   0.00084   1.85904
+    A6        1.89888  -0.00012  -0.00025  -0.00063  -0.00089   1.89799
+    A7        1.92987  -0.00051   0.00052  -0.00061  -0.00009   1.92979
+    A8        1.94729   0.00047  -0.00052   0.00058   0.00006   1.94735
+    A9        1.86100   0.00001  -0.00007  -0.00002  -0.00009   1.86091
+   A10        1.93563  -0.00001   0.00012  -0.00016  -0.00004   1.93559
+   A11        1.92256   0.00003  -0.00003   0.00015   0.00012   1.92268
+   A12        1.93781   0.00002  -0.00009   0.00029   0.00020   1.93801
+   A13        1.89573  -0.00002  -0.00005  -0.00008  -0.00014   1.89560
+   A14        1.88406  -0.00000   0.00001  -0.00004  -0.00003   1.88403
+   A15        1.88660  -0.00003   0.00004  -0.00017  -0.00013   1.88647
+   A16        1.88578   0.00004  -0.00002   0.00019   0.00017   1.88595
+    D1       -0.53876   0.00050   0.00073   0.00039   0.00112  -0.53764
+    D2        1.57788  -0.00005   0.00160   0.00008   0.00168   1.57956
+    D3       -2.70568  -0.00006   0.00156   0.00001   0.00157  -2.70411
+    D4        2.61800   0.00111  -0.00000   0.00000  -0.00000   2.61799
+    D5       -1.54855   0.00056   0.00087  -0.00032   0.00056  -1.54800
+    D6        0.45108   0.00055   0.00083  -0.00038   0.00045   0.45152
+    D7        3.10557  -0.00028   0.00043   0.00064   0.00107   3.10664
+    D8       -0.02143   0.00030  -0.00027   0.00026  -0.00001  -0.02144
+    D9        0.99413  -0.00014   0.00049   0.00083   0.00132   0.99545
+   D10        3.09339  -0.00015   0.00048   0.00072   0.00120   3.09459
+   D11       -1.10054  -0.00015   0.00045   0.00080   0.00125  -1.09929
+   D12       -1.08106   0.00007  -0.00029   0.00049   0.00020  -1.08086
+   D13        1.01821   0.00006  -0.00030   0.00038   0.00008   1.01829
+   D14        3.10746   0.00006  -0.00032   0.00045   0.00013   3.10759
+   D15        3.13403   0.00009  -0.00021   0.00054   0.00033   3.13436
+   D16       -1.04989   0.00008  -0.00022   0.00044   0.00022  -1.04968
+   D17        1.03937   0.00009  -0.00025   0.00051   0.00026   1.03963
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000163     0.000450     YES
+ RMS     Force            0.000052     0.000300     YES
+ Maximum Displacement     0.001950     0.001800     NO
+ RMS     Displacement     0.000749     0.001200     YES
+ Predicted change in Energy=-3.000067D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.064934    0.295543    0.017513
+      2          6           0       -1.417430    0.067446    0.179062
+      3          6           0       -2.250702    1.207339   -0.400107
+      4          8           0        0.577038    0.892667   -0.873053
+      5          8           0        0.773801   -0.269014    0.992305
+      6          1           0       -1.643488   -0.867199   -0.328570
+      7          1           0       -1.633004   -0.090046    1.228628
+      8          1           0       -2.021585    1.359964   -1.446676
+      9          1           0       -3.307452    0.982875   -0.306367
+     10          1           0       -2.056205    2.136854    0.123550
+     11          1           0        1.696593   -0.114730    0.813716
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508486   0.000000
+     3  C    2.523479   1.526150   0.000000
+     4  O    1.188241   2.401216   2.884234   0.000000
+     5  O    1.330953   2.361369   3.642259   2.206305   0.000000
+     6  H    2.095340   1.087361   2.162761   2.885191   2.818834
+     7  H    2.120960   1.082989   2.171989   3.204227   2.424992
+     8  H    2.762319   2.163014   1.082173   2.701897   4.051713
+     9  H    3.456923   2.155420   1.084386   3.926644   4.462108
+    10  H    2.810854   2.166463   1.084455   3.078179   3.814691
+    11  H    1.861336   3.183255   4.336170   2.261293   0.952492
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740386   0.000000
+     8  H    2.520590   3.067699   0.000000
+     9  H    2.488382   2.512200   1.759533   0.000000
+    10  H    3.065792   2.521781   1.752246   1.755595   0.000000
+    11  H    3.609317   3.355439   4.594447   5.244024   4.430513
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568449   -0.098455   -0.055125
+      2          6           0        0.709630    0.675971   -0.260815
+      3          6           0        1.942277   -0.097959    0.198256
+      4          8           0       -0.671363   -1.281506   -0.096552
+      5          8           0       -1.612186    0.696389    0.169091
+      6          1           0        0.770393    0.895385   -1.324074
+      7          1           0        0.625170    1.628400    0.247722
+      8          1           0        2.012058   -1.050235   -0.311057
+      9          1           0        2.840703    0.472467   -0.009920
+     10          1           0        1.905765   -0.291281    1.264716
+     11          1           0       -2.386444    0.148860    0.258406
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0760614           3.8385827           2.9593463
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7230577931 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000162    0.000030   -0.000065 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845697317     A.U. after    9 cycles
+            NFock=  9  Conv=0.46D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000110759    0.001093694    0.000459480
+      2        6           0.000050157    0.000312319    0.001038506
+      3        6          -0.000001092   -0.000498202   -0.000866860
+      4        8          -0.000001519   -0.000003918    0.000017116
+      5        8           0.000077529   -0.000940792   -0.000602182
+      6        1          -0.000025749    0.000012643   -0.000000222
+      7        1           0.000016050    0.000001275   -0.000039132
+      8        1          -0.000002109    0.000004343   -0.000011415
+      9        1          -0.000006519   -0.000002870   -0.000000127
+     10        1           0.000001757    0.000019058    0.000007391
+     11        1           0.000002254    0.000002451   -0.000002555
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001093694 RMS     0.000383566
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001132291 RMS     0.000263047
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -3.37D-07 DEPred=-3.00D-07 R= 1.12D+00
+ Trust test= 1.12D+00 RLast= 3.90D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00285   0.01812   0.02238   0.05344   0.05738
+     Eigenvalues ---    0.06313   0.06640   0.10033   0.12235   0.15730
+     Eigenvalues ---    0.16962   0.17742   0.18723   0.22975   0.25417
+     Eigenvalues ---    0.30338   0.37811   0.39540   0.42205   0.44693
+     Eigenvalues ---    0.46785   0.46872   0.48232   0.52654   0.57312
+     Eigenvalues ---    1.110981000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-2.21197503D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.17747   -0.18245    0.00498
+ Iteration  1 RMS(Cart)=  0.00013298 RMS(Int)=  0.00000016
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000016
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85063   0.00000  -0.00002   0.00004   0.00001   2.85064
+    R2        2.24545  -0.00002   0.00000  -0.00001  -0.00001   2.24544
+    R3        2.51514  -0.00000   0.00004  -0.00004   0.00000   2.51514
+    R4        2.88401  -0.00002  -0.00002  -0.00002  -0.00004   2.88397
+    R5        2.05481  -0.00001  -0.00004   0.00001  -0.00002   2.05479
+    R6        2.04655  -0.00004  -0.00005  -0.00006  -0.00010   2.04645
+    R7        2.04501   0.00001   0.00003   0.00000   0.00003   2.04504
+    R8        2.04919   0.00001   0.00001   0.00000   0.00002   2.04921
+    R9        2.04932   0.00002   0.00003   0.00001   0.00005   2.04937
+   R10        1.79995   0.00000  -0.00001   0.00002   0.00001   1.79996
+    A1        2.18924   0.00001  -0.00002   0.00006   0.00004   2.18927
+    A2        1.96146  -0.00000   0.00003  -0.00003  -0.00000   1.96146
+    A3        2.13240  -0.00001  -0.00001  -0.00003  -0.00003   2.13237
+    A4        1.96380  -0.00001   0.00003  -0.00008  -0.00005   1.96375
+    A5        1.85904   0.00004   0.00012   0.00013   0.00025   1.85929
+    A6        1.89799  -0.00003  -0.00013   0.00006  -0.00008   1.89791
+    A7        1.92979  -0.00046  -0.00006  -0.00010  -0.00017   1.92962
+    A8        1.94735   0.00045   0.00006   0.00001   0.00007   1.94742
+    A9        1.86091   0.00000  -0.00001  -0.00001  -0.00001   1.86089
+   A10        1.93559   0.00001  -0.00002   0.00005   0.00003   1.93562
+   A11        1.92268  -0.00000   0.00002  -0.00005  -0.00002   1.92266
+   A12        1.93801   0.00000   0.00004   0.00002   0.00006   1.93808
+   A13        1.89560  -0.00000  -0.00002  -0.00002  -0.00003   1.89556
+   A14        1.88403  -0.00000  -0.00001  -0.00002  -0.00003   1.88400
+   A15        1.88647  -0.00000  -0.00003   0.00001  -0.00001   1.88646
+   A16        1.88595  -0.00001   0.00003  -0.00007  -0.00004   1.88591
+    D1       -0.53764   0.00047   0.00013   0.00004   0.00017  -0.53746
+    D2        1.57956  -0.00008   0.00015  -0.00004   0.00010   1.57966
+    D3       -2.70411  -0.00007   0.00013   0.00004   0.00018  -2.70393
+    D4        2.61799   0.00113  -0.00000   0.00000  -0.00000   2.61799
+    D5       -1.54800   0.00058   0.00002  -0.00008  -0.00007  -1.54807
+    D6        0.45152   0.00059   0.00000   0.00000   0.00000   0.45153
+    D7        3.10664  -0.00032   0.00015  -0.00001   0.00014   3.10679
+    D8       -0.02144   0.00032   0.00002  -0.00005  -0.00002  -0.02146
+    D9        0.99545  -0.00019   0.00019   0.00001   0.00020   0.99564
+   D10        3.09459  -0.00019   0.00017  -0.00001   0.00016   3.09475
+   D11       -1.09929  -0.00019   0.00018  -0.00001   0.00017  -1.09912
+   D12       -1.08086   0.00009   0.00006  -0.00004   0.00003  -1.08083
+   D13        1.01829   0.00009   0.00004  -0.00005  -0.00001   1.01828
+   D14        3.10759   0.00009   0.00005  -0.00006  -0.00000   3.10759
+   D15        3.13436   0.00010   0.00008   0.00003   0.00011   3.13447
+   D16       -1.04968   0.00010   0.00006   0.00001   0.00007  -1.04960
+   D17        1.03963   0.00010   0.00007   0.00001   0.00008   1.03971
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000041     0.000450     YES
+ RMS     Force            0.000011     0.000300     YES
+ Maximum Displacement     0.000474     0.001800     YES
+ RMS     Displacement     0.000133     0.001200     YES
+ Predicted change in Energy=-1.291899D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5085         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1882         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.331          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5261         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0874         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.083          -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0822         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0845         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.434          -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.3835         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1775         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.5172         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.5153         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.7467         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.5687         -DE/DX =   -0.0005              !
+ ! A8    A(3,2,7)              111.5751         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              106.6221         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.901          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1616         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.04           -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.6096         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9467         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0869         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.057          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -30.8042         -DE/DX =    0.0005              !
+ ! D2    D(4,1,2,6)             90.5019         -DE/DX =   -0.0001              !
+ ! D3    D(4,1,2,7)           -154.9339         -DE/DX =   -0.0001              !
+ ! D4    D(5,1,2,3)            150.0001         -DE/DX =    0.0011              !
+ ! D5    D(5,1,2,6)            -88.6938         -DE/DX =    0.0006              !
+ ! D6    D(5,1,2,7)             25.8704         -DE/DX =    0.0006              !
+ ! D7    D(2,1,5,11)           177.9976         -DE/DX =   -0.0003              !
+ ! D8    D(4,1,5,11)            -1.2282         -DE/DX =    0.0003              !
+ ! D9    D(1,2,3,8)             57.0349         -DE/DX =   -0.0002              !
+ ! D10   D(1,2,3,9)            177.3071         -DE/DX =   -0.0002              !
+ ! D11   D(1,2,3,10)           -62.9846         -DE/DX =   -0.0002              !
+ ! D12   D(6,2,3,8)            -61.9286         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.3436         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           178.052          -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.5858         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.142          -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.5664         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02762072 RMS(Int)=  0.02007190
+ Iteration  2 RMS(Cart)=  0.00079034 RMS(Int)=  0.02006623
+ Iteration  3 RMS(Cart)=  0.00000279 RMS(Int)=  0.02006623
+ Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.02006623
+ Iteration  1 RMS(Cart)=  0.01563183 RMS(Int)=  0.01140912
+ Iteration  2 RMS(Cart)=  0.00887294 RMS(Int)=  0.01273177
+ Iteration  3 RMS(Cart)=  0.00504185 RMS(Int)=  0.01444761
+ Iteration  4 RMS(Cart)=  0.00286654 RMS(Int)=  0.01563558
+ Iteration  5 RMS(Cart)=  0.00163028 RMS(Int)=  0.01636404
+ Iteration  6 RMS(Cart)=  0.00092734 RMS(Int)=  0.01679308
+ Iteration  7 RMS(Cart)=  0.00052754 RMS(Int)=  0.01704151
+ Iteration  8 RMS(Cart)=  0.00030013 RMS(Int)=  0.01718419
+ Iteration  9 RMS(Cart)=  0.00017075 RMS(Int)=  0.01726578
+ Iteration 10 RMS(Cart)=  0.00009715 RMS(Int)=  0.01731234
+ Iteration 11 RMS(Cart)=  0.00005527 RMS(Int)=  0.01733887
+ Iteration 12 RMS(Cart)=  0.00003145 RMS(Int)=  0.01735398
+ Iteration 13 RMS(Cart)=  0.00001789 RMS(Int)=  0.01736258
+ Iteration 14 RMS(Cart)=  0.00001018 RMS(Int)=  0.01736748
+ Iteration 15 RMS(Cart)=  0.00000579 RMS(Int)=  0.01737026
+ Iteration 16 RMS(Cart)=  0.00000329 RMS(Int)=  0.01737185
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01737275
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01737326
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01737356
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.065621    0.346160    0.064996
+      2          6           0       -1.414375    0.103825    0.227648
+      3          6           0       -2.259224    1.199053   -0.417608
+      4          8           0        0.570458    0.962498   -0.816602
+      5          8           0        0.788495   -0.332648    0.953786
+      6          1           0       -1.638836   -0.816932   -0.305479
+      7          1           0       -1.619097   -0.084529    1.274287
+      8          1           0       -2.002559    1.319804   -1.462037
+      9          1           0       -3.312189    0.949529   -0.346767
+     10          1           0       -2.105055    2.152009    0.076836
+     11          1           0        1.709259   -0.197070    0.750940
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508499   0.000000
+     3  C    2.522941   1.526318   0.000000
+     4  O    1.188254   2.401528   2.867447   0.000000
+     5  O    1.331644   2.360174   3.676332   2.204364   0.000000
+     6  H    2.096475   1.087383   2.112262   2.882464   2.777087
+     7  H    2.118054   1.082978   2.218074   3.203472   2.441471
+     8  H    2.749032   2.163238   1.082262   2.676690   4.044352
+     9  H    3.455893   2.155659   1.084443   3.910992   4.488989
+    10  H    2.823662   2.166758   1.084605   3.061297   3.913464
+    11  H    1.862033   3.181425   4.366179   2.258020   0.952542
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.741397   0.000000
+     8  H    2.456738   3.099462   0.000000
+     9  H    2.433557   2.561962   1.759563   0.000000
+    10  H    3.029544   2.583050   1.752484   1.755725   0.000000
+    11  H    3.565107   3.371129   4.579931   5.266364   4.530076
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564101   -0.099358   -0.004690
+      2          6           0        0.699501    0.703895   -0.188160
+      3          6           0        1.954167   -0.097310    0.148784
+      4          8           0       -0.646694   -1.282102   -0.083697
+      5          8           0       -1.640030    0.674989    0.121966
+      6          1           0        0.761309    0.948474   -1.245876
+      7          1           0        0.591025    1.641705    0.342487
+      8          1           0        1.994125   -1.012592   -0.427371
+      9          1           0        2.840974    0.487594   -0.069107
+     10          1           0        1.975976   -0.362913    1.200139
+     11          1           0       -2.407017    0.111278    0.157977
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2838441           3.8280752           2.9313530
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7272390283 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.56D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999952   -0.008157   -0.000828   -0.005301 Ang=  -1.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522717.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844648681     A.U. after   12 cycles
+            NFock= 12  Conv=0.54D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001361206   -0.013244739   -0.009685720
+      2        6           0.000059890    0.000429185   -0.006501086
+      3        6          -0.000871786    0.004058345    0.007324234
+      4        8          -0.000428954    0.005524857    0.003300280
+      5        8          -0.000726202    0.003025498    0.002928115
+      6        1           0.005059354   -0.003724046    0.003318095
+      7        1          -0.004163104    0.003877763   -0.000570705
+      8        1           0.000777464   -0.000936710    0.000661648
+      9        1          -0.000020751    0.000056547    0.000040539
+     10        1          -0.000813885    0.000844298   -0.000804634
+     11        1          -0.000233232    0.000089003   -0.000010765
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013244739 RMS     0.004013047
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006966877 RMS     0.002437710
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01817   0.02239   0.05290   0.05800
+     Eigenvalues ---    0.06311   0.06643   0.09997   0.12289   0.15720
+     Eigenvalues ---    0.16960   0.17727   0.18733   0.22941   0.25371
+     Eigenvalues ---    0.30302   0.37777   0.39522   0.42201   0.44692
+     Eigenvalues ---    0.46782   0.46843   0.48219   0.52651   0.57312
+     Eigenvalues ---    1.110961000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59109971D-03 EMin= 2.85383674D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03723277 RMS(Int)=  0.00157939
+ Iteration  2 RMS(Cart)=  0.00139555 RMS(Int)=  0.00046711
+ Iteration  3 RMS(Cart)=  0.00000121 RMS(Int)=  0.00046711
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00046711
+ Iteration  1 RMS(Cart)=  0.00000412 RMS(Int)=  0.00000300
+ Iteration  2 RMS(Cart)=  0.00000234 RMS(Int)=  0.00000335
+ Iteration  3 RMS(Cart)=  0.00000133 RMS(Int)=  0.00000380
+ Iteration  4 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000411
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85065  -0.00039   0.00000  -0.00050  -0.00050   2.85015
+    R2        2.24547   0.00023   0.00000  -0.00078  -0.00078   2.24470
+    R3        2.51644  -0.00016   0.00000  -0.00008  -0.00008   2.51636
+    R4        2.88432   0.00035   0.00000  -0.00427  -0.00427   2.88005
+    R5        2.05486   0.00048   0.00000   0.00106   0.00106   2.05591
+    R6        2.04653  -0.00044   0.00000  -0.00059  -0.00059   2.04594
+    R7        2.04518  -0.00056   0.00000  -0.00006  -0.00006   2.04511
+    R8        2.04930   0.00001   0.00000   0.00022   0.00022   2.04952
+    R9        2.04961   0.00026   0.00000   0.00018   0.00018   2.04979
+   R10        1.80004  -0.00021   0.00000  -0.00024  -0.00024   1.79980
+    A1        2.18971   0.00050   0.00000   0.00579   0.00461   2.19432
+    A2        1.95922  -0.00089   0.00000  -0.00143  -0.00261   1.95661
+    A3        2.12818   0.00097   0.00000   0.00493   0.00375   2.13192
+    A4        1.96298   0.00174   0.00000   0.00593   0.00510   1.96808
+    A5        1.86052  -0.00472   0.00000  -0.00412  -0.00520   1.85533
+    A6        1.89400   0.00331   0.00000   0.00319   0.00248   1.89648
+    A7        1.86093   0.00687   0.00000   0.06480   0.06492   1.92585
+    A8        2.01389  -0.00697   0.00000  -0.05708  -0.05678   1.95710
+    A9        1.86245  -0.00029   0.00000  -0.00860  -0.00764   1.85481
+   A10        1.93560  -0.00227   0.00000   0.00048   0.00048   1.93608
+   A11        1.92275   0.00004   0.00000  -0.00070  -0.00070   1.92205
+   A12        1.93806   0.00240   0.00000   0.00218   0.00218   1.94024
+   A13        1.89546   0.00072   0.00000  -0.00009  -0.00009   1.89537
+   A14        1.88409  -0.00011   0.00000  -0.00269  -0.00269   1.88140
+   A15        1.88641  -0.00078   0.00000   0.00076   0.00076   1.88717
+   A16        1.88604  -0.00022   0.00000  -0.00060  -0.00060   1.88543
+    D1       -0.46599  -0.00080   0.00000   0.08935   0.08936  -0.37663
+    D2        1.56748   0.00557   0.00000   0.16839   0.16829   1.73577
+    D3       -2.71555   0.00445   0.00000   0.15787   0.15801  -2.55754
+    D4        2.79252  -0.00635   0.00000   0.00000  -0.00000   2.79252
+    D5       -1.45719   0.00002   0.00000   0.07904   0.07893  -1.37826
+    D6        0.54296  -0.00110   0.00000   0.06853   0.06865   0.61161
+    D7        3.05733   0.00270   0.00000   0.04305   0.04303   3.10036
+    D8        0.02794  -0.00260   0.00000  -0.04277  -0.04275  -0.01481
+    D9        0.96577  -0.00009   0.00000   0.03012   0.03021   0.99598
+   D10        3.06479  -0.00063   0.00000   0.02986   0.02995   3.09475
+   D11       -1.12909  -0.00005   0.00000   0.03174   0.03184  -1.09725
+   D12       -1.06746   0.00047   0.00000  -0.00770  -0.00828  -1.07573
+   D13        1.03156  -0.00007   0.00000  -0.00796  -0.00853   1.02303
+   D14        3.12087   0.00052   0.00000  -0.00607  -0.00665   3.11422
+   D15       -3.13190   0.00016   0.00000  -0.00830  -0.00781  -3.13971
+   D16       -1.03288  -0.00038   0.00000  -0.00855  -0.00807  -1.04095
+   D17        1.05642   0.00021   0.00000  -0.00667  -0.00619   1.05024
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005113     0.000450     NO
+ RMS     Force            0.001964     0.000300     NO
+ Maximum Displacement     0.120255     0.001800     NO
+ RMS     Displacement     0.037237     0.001200     NO
+ Predicted change in Energy=-1.407844D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067037    0.331548    0.048420
+      2          6           0       -1.413916    0.093472    0.206105
+      3          6           0       -2.258516    1.196005   -0.421450
+      4          8           0        0.574515    1.026134   -0.770718
+      5          8           0        0.783026   -0.364117    0.929653
+      6          1           0       -1.622374   -0.861234   -0.272119
+      7          1           0       -1.633293   -0.039774    1.257904
+      8          1           0       -2.025126    1.311264   -1.471908
+      9          1           0       -3.312517    0.959154   -0.325284
+     10          1           0       -2.081248    2.149617    0.064119
+     11          1           0        1.704911   -0.200370    0.755280
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508233   0.000000
+     3  C    2.525125   1.524058   0.000000
+     4  O    1.187843   2.403726   2.859529   0.000000
+     5  O    1.331601   2.357851   3.675655   2.206250   0.000000
+     6  H    2.092746   1.087941   2.158520   2.938891   2.734471
+     7  H    2.119399   1.082664   2.176760   3.182119   2.459989
+     8  H    2.765572   2.161556   1.082228   2.707600   4.057107
+     9  H    3.457591   2.153246   1.084558   3.913045   4.483235
+    10  H    2.814382   2.166385   1.084701   3.002039   3.907950
+    11  H    1.861509   3.180411   4.363863   2.260703   0.952413
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736630   0.000000
+     8  H    2.514250   3.070946   0.000000
+     9  H    2.484598   2.514784   1.759575   0.000000
+    10  H    3.064122   2.533617   1.750819   1.756377   0.000000
+    11  H    3.544448   3.379648   4.599845   5.261815   4.509449
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566618   -0.100158   -0.031691
+      2          6           0        0.698816    0.707926   -0.174674
+      3          6           0        1.952942   -0.100460    0.135862
+      4          8           0       -0.641353   -1.284932   -0.072864
+      5          8           0       -1.640420    0.672776    0.118924
+      6          1           0        0.721316    1.060622   -1.203613
+      7          1           0        0.618205    1.590693    0.446925
+      8          1           0        2.014946   -0.976194   -0.496960
+      9          1           0        2.837390    0.506163   -0.025465
+     10          1           0        1.957315   -0.435862    1.167397
+     11          1           0       -2.405834    0.107982    0.166248
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2749515           3.8376399           2.9306383
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7567702380 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999956   -0.009379   -0.000312   -0.000686 Ang=  -1.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846093334     A.U. after   12 cycles
+            NFock= 12  Conv=0.61D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000031667   -0.000769505    0.000014828
+      2        6           0.000589420   -0.000384048   -0.001387489
+      3        6          -0.000428984    0.000662064    0.000221975
+      4        8          -0.000086907    0.000753809    0.000218108
+      5        8          -0.000116367   -0.000279440   -0.000226100
+      6        1           0.000277412   -0.000156338    0.000643121
+      7        1          -0.000190579    0.000508920    0.000623572
+      8        1          -0.000014332   -0.000081833   -0.000008286
+      9        1           0.000022391    0.000054169   -0.000059732
+     10        1          -0.000016483   -0.000297679   -0.000121447
+     11        1          -0.000003904   -0.000010118    0.000081450
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001387489 RMS     0.000418317
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000613293 RMS     0.000237580
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.44D-03 DEPred=-1.41D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 2.94D-01 DXNew= 2.7941D+00 8.8336D-01
+ Trust test= 1.03D+00 RLast= 2.94D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01742   0.02240   0.05338   0.05782
+     Eigenvalues ---    0.06313   0.06633   0.10006   0.12192   0.15727
+     Eigenvalues ---    0.16972   0.17763   0.18727   0.22919   0.25441
+     Eigenvalues ---    0.30334   0.37782   0.39564   0.42207   0.44703
+     Eigenvalues ---    0.46785   0.46877   0.48236   0.52651   0.57309
+     Eigenvalues ---    1.110921000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.95454895D-05 EMin= 2.85380944D-03
+ Quartic linear search produced a step of  0.13756.
+ Iteration  1 RMS(Cart)=  0.00865364 RMS(Int)=  0.00010507
+ Iteration  2 RMS(Cart)=  0.00006408 RMS(Int)=  0.00008025
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008025
+ Iteration  1 RMS(Cart)=  0.00000060 RMS(Int)=  0.00000043
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85015  -0.00029  -0.00007  -0.00059  -0.00066   2.84949
+    R2        2.24470   0.00025  -0.00011   0.00014   0.00004   2.24474
+    R3        2.51636  -0.00001  -0.00001  -0.00010  -0.00011   2.51625
+    R4        2.88005   0.00047  -0.00059   0.00133   0.00074   2.88080
+    R5        2.05591  -0.00020   0.00015  -0.00113  -0.00098   2.05493
+    R6        2.04594   0.00058  -0.00008   0.00196   0.00188   2.04782
+    R7        2.04511  -0.00000  -0.00001   0.00035   0.00034   2.04546
+    R8        2.04952  -0.00004   0.00003   0.00009   0.00012   2.04964
+    R9        2.04979  -0.00032   0.00003  -0.00092  -0.00090   2.04889
+   R10        1.79980  -0.00002  -0.00003  -0.00005  -0.00009   1.79971
+    A1        2.19432  -0.00008   0.00063   0.00022   0.00066   2.19498
+    A2        1.95661  -0.00021  -0.00036  -0.00074  -0.00129   1.95531
+    A3        2.13192   0.00030   0.00052   0.00057   0.00089   2.13281
+    A4        1.96808   0.00036   0.00070   0.00008   0.00061   1.96868
+    A5        1.85533  -0.00022  -0.00071   0.00672   0.00581   1.86113
+    A6        1.89648  -0.00012   0.00034  -0.00602  -0.00581   1.89067
+    A7        1.92585   0.00029   0.00893   0.00091   0.00984   1.93569
+    A8        1.95710  -0.00035  -0.00781  -0.00129  -0.00907   1.94803
+    A9        1.85481   0.00002  -0.00105  -0.00005  -0.00093   1.85388
+   A10        1.93608  -0.00009   0.00007   0.00144   0.00150   1.93758
+   A11        1.92205   0.00012  -0.00010   0.00044   0.00034   1.92239
+   A12        1.94024  -0.00006   0.00030  -0.00231  -0.00201   1.93823
+   A13        1.89537  -0.00004  -0.00001  -0.00076  -0.00078   1.89459
+   A14        1.88140   0.00007  -0.00037   0.00058   0.00021   1.88162
+   A15        1.88717  -0.00001   0.00010   0.00062   0.00072   1.88789
+   A16        1.88543   0.00012  -0.00008   0.00093   0.00085   1.88628
+    D1       -0.37663   0.00019   0.01229   0.00178   0.01407  -0.36256
+    D2        1.73577   0.00061   0.02315   0.00742   0.03057   1.76634
+    D3       -2.55754   0.00048   0.02174   0.00789   0.02964  -2.52791
+    D4        2.79252   0.00002  -0.00000   0.00000   0.00000   2.79252
+    D5       -1.37826   0.00044   0.01086   0.00565   0.01649  -1.36177
+    D6        0.61161   0.00030   0.00944   0.00611   0.01556   0.62717
+    D7        3.10036   0.00012   0.00592   0.00264   0.00856   3.10891
+    D8       -0.01481  -0.00004  -0.00588   0.00094  -0.00494  -0.01974
+    D9        0.99598   0.00012   0.00416   0.00904   0.01322   1.00920
+   D10        3.09475   0.00009   0.00412   0.00931   0.01344   3.10819
+   D11       -1.09725   0.00013   0.00438   0.00888   0.01328  -1.08397
+   D12       -1.07573  -0.00004  -0.00114  -0.00013  -0.00137  -1.07710
+   D13        1.02303  -0.00006  -0.00117   0.00013  -0.00114   1.02189
+   D14        3.11422  -0.00003  -0.00091  -0.00029  -0.00130   3.11291
+   D15       -3.13971  -0.00003  -0.00107   0.00015  -0.00084  -3.14055
+   D16       -1.04095  -0.00006  -0.00111   0.00041  -0.00061  -1.04157
+   D17        1.05024  -0.00002  -0.00085  -0.00001  -0.00078   1.04946
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000615     0.000450     NO
+ RMS     Force            0.000240     0.000300     YES
+ Maximum Displacement     0.026004     0.001800     NO
+ RMS     Displacement     0.008654     0.001200     NO
+ Predicted change in Energy=-3.055276D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067503    0.330155    0.045835
+      2          6           0       -1.413160    0.089991    0.199676
+      3          6           0       -2.258654    1.195002   -0.423255
+      4          8           0        0.575667    1.039895   -0.759806
+      5          8           0        0.781126   -0.370265    0.925128
+      6          1           0       -1.623114   -0.869302   -0.267402
+      7          1           0       -1.630715   -0.032706    1.254159
+      8          1           0       -2.034460    1.308536   -1.476086
+      9          1           0       -3.312929    0.962990   -0.317990
+     10          1           0       -2.072199    2.147459    0.060078
+     11          1           0        1.703435   -0.200054    0.759663
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507883   0.000000
+     3  C    2.525671   1.524451   0.000000
+     4  O    1.187863   2.403821   2.858444   0.000000
+     5  O    1.331541   2.356482   3.675386   2.206755   0.000000
+     6  H    2.096426   1.087422   2.165537   2.953326   2.729751
+     7  H    2.115575   1.083660   2.171472   3.174058   2.457475
+     8  H    2.773395   2.163110   1.082408   2.719924   4.063462
+     9  H    3.458347   2.153886   1.084622   3.914369   4.481539
+    10  H    2.807333   2.164947   1.084228   2.984979   3.902398
+    11  H    1.861974   3.179761   4.363900   2.262327   0.952367
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736404   0.000000
+     8  H    2.524501   3.068579   0.000000
+     9  H    2.493056   2.508566   1.759282   0.000000
+    10  H    3.067534   2.524650   1.750718   1.756505   0.000000
+    11  H    3.545234   3.374772   4.609368   5.260980   4.500628
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566994   -0.100658   -0.036269
+      2          6           0        0.697974    0.708567   -0.173099
+      3          6           0        1.952953   -0.100673    0.133673
+      4          8           0       -0.640180   -1.285751   -0.071141
+      5          8           0       -1.640194    0.672312    0.117877
+      6          1           0        0.718304    1.084345   -1.193326
+      7          1           0        0.617148    1.578305    0.468260
+      8          1           0        2.024536   -0.965930   -0.512712
+      9          1           0        2.836632    0.511565   -0.010136
+     10          1           0        1.948581   -0.452374    1.159265
+     11          1           0       -2.405804    0.108186    0.168933
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2703522           3.8398169           2.9306710
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7587837719 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.61D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999998   -0.002060    0.000144   -0.000249 Ang=  -0.24 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846125223     A.U. after   11 cycles
+            NFock= 11  Conv=0.86D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000170282    0.000634227    0.000663701
+      2        6           0.000101402    0.000313728    0.000600564
+      3        6          -0.000218064   -0.000258188   -0.000754549
+      4        8           0.000030829    0.000089022   -0.000082523
+      5        8           0.000106295   -0.000738516   -0.000579100
+      6        1           0.000010435    0.000028701    0.000028035
+      7        1           0.000033351   -0.000006877    0.000108853
+      8        1           0.000005169   -0.000014272    0.000041145
+      9        1           0.000083319    0.000021687   -0.000005927
+     10        1          -0.000001172   -0.000078183   -0.000031699
+     11        1           0.000018718    0.000008671    0.000011500
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000754549 RMS     0.000299707
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000933617 RMS     0.000222139
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.19D-05 DEPred=-3.06D-05 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 5.85D-02 DXNew= 2.7941D+00 1.7560D-01
+ Trust test= 1.04D+00 RLast= 5.85D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01681   0.02242   0.05345   0.05774
+     Eigenvalues ---    0.06311   0.06636   0.09985   0.12282   0.15721
+     Eigenvalues ---    0.16985   0.17764   0.18740   0.22860   0.25437
+     Eigenvalues ---    0.30342   0.37649   0.39440   0.42180   0.44685
+     Eigenvalues ---    0.46780   0.46836   0.48245   0.52662   0.57325
+     Eigenvalues ---    1.110031000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.18306071D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03300   -0.03300
+ Iteration  1 RMS(Cart)=  0.00040867 RMS(Int)=  0.00000064
+ Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000062
+ Iteration  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000019
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84949  -0.00002  -0.00002  -0.00008  -0.00010   2.84938
+    R2        2.24474   0.00012   0.00000   0.00009   0.00009   2.24483
+    R3        2.51625   0.00008  -0.00000   0.00011   0.00011   2.51636
+    R4        2.88080   0.00014   0.00002   0.00024   0.00027   2.88106
+    R5        2.05493  -0.00004  -0.00003  -0.00007  -0.00011   2.05482
+    R6        2.04782   0.00010   0.00006   0.00020   0.00026   2.04808
+    R7        2.04546  -0.00004   0.00001  -0.00008  -0.00007   2.04538
+    R8        2.04964  -0.00009   0.00000  -0.00018  -0.00018   2.04946
+    R9        2.04889  -0.00008  -0.00003  -0.00016  -0.00019   2.04870
+   R10        1.79971   0.00002  -0.00000   0.00003   0.00002   1.79974
+    A1        2.19498  -0.00006   0.00002  -0.00019  -0.00017   2.19481
+    A2        1.95531   0.00007  -0.00004   0.00024   0.00019   1.95550
+    A3        2.13281  -0.00002   0.00003  -0.00004  -0.00001   2.13280
+    A4        1.96868   0.00011   0.00002   0.00033   0.00035   1.96903
+    A5        1.86113  -0.00001   0.00019  -0.00002   0.00017   1.86130
+    A6        1.89067  -0.00010  -0.00019  -0.00045  -0.00064   1.89003
+    A7        1.93569  -0.00039   0.00032  -0.00013   0.00020   1.93589
+    A8        1.94803   0.00036  -0.00030   0.00024  -0.00006   1.94797
+    A9        1.85388   0.00001  -0.00003   0.00000  -0.00003   1.85385
+   A10        1.93758  -0.00002   0.00005  -0.00018  -0.00013   1.93745
+   A11        1.92239   0.00001   0.00001  -0.00001  -0.00000   1.92239
+   A12        1.93823  -0.00002  -0.00007  -0.00006  -0.00013   1.93811
+   A13        1.89459   0.00001  -0.00003   0.00011   0.00009   1.89468
+   A14        1.88162   0.00001   0.00001   0.00006   0.00007   1.88169
+   A15        1.88789   0.00001   0.00002   0.00010   0.00012   1.88801
+   A16        1.88628   0.00001   0.00003  -0.00004  -0.00001   1.88627
+    D1       -0.36256   0.00039   0.00046  -0.00005   0.00042  -0.36214
+    D2        1.76634  -0.00003   0.00101  -0.00002   0.00099   1.76733
+    D3       -2.52791  -0.00007   0.00098  -0.00025   0.00073  -2.52717
+    D4        2.79252   0.00093   0.00000   0.00000   0.00000   2.79253
+    D5       -1.36177   0.00051   0.00054   0.00003   0.00057  -1.36119
+    D6        0.62717   0.00047   0.00051  -0.00020   0.00032   0.62749
+    D7        3.10891  -0.00025   0.00028   0.00038   0.00066   3.10958
+    D8       -0.01974   0.00027  -0.00016   0.00043   0.00026  -0.01948
+    D9        1.00920  -0.00015   0.00044   0.00026   0.00069   1.00989
+   D10        3.10819  -0.00014   0.00044   0.00027   0.00071   3.10890
+   D11       -1.08397  -0.00014   0.00044   0.00034   0.00078  -1.08319
+   D12       -1.07710   0.00007  -0.00005   0.00015   0.00011  -1.07699
+   D13        1.02189   0.00007  -0.00004   0.00017   0.00013   1.02202
+   D14        3.11291   0.00008  -0.00004   0.00024   0.00020   3.11311
+   D15       -3.14055   0.00007  -0.00003   0.00009   0.00006  -3.14050
+   D16       -1.04157   0.00008  -0.00002   0.00010   0.00008  -1.04149
+   D17        1.04946   0.00008  -0.00003   0.00017   0.00015   1.04961
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000141     0.000450     YES
+ RMS     Force            0.000049     0.000300     YES
+ Maximum Displacement     0.001178     0.001800     YES
+ RMS     Displacement     0.000409     0.001200     YES
+ Predicted change in Energy=-1.608563D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5079         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3315         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5245         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0874         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0837         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0824         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0842         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.763          -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.0311         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.2013         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.7972         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.635          -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.3274         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              110.9069         -DE/DX =   -0.0004              !
+ ! A8    A(3,2,7)              111.6139         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              106.2195         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0151         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1446         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0526         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.5522         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8088         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.1682         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.076          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -20.7729         -DE/DX =    0.0004              !
+ ! D2    D(4,1,2,6)            101.2038         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -144.8383         -DE/DX =   -0.0001              !
+ ! D4    D(5,1,2,3)            159.9999         -DE/DX =    0.0009              !
+ ! D5    D(5,1,2,6)            -78.0234         -DE/DX =    0.0005              !
+ ! D6    D(5,1,2,7)             35.9345         -DE/DX =    0.0005              !
+ ! D7    D(2,1,5,11)           178.1277         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -1.1313         -DE/DX =    0.0003              !
+ ! D9    D(1,2,3,8)             57.8229         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.0861         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -62.1069         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.7133         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.5499         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           178.3568         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)           -179.9405         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -59.6773         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            60.1296         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02754964 RMS(Int)=  0.02007308
+ Iteration  2 RMS(Cart)=  0.00080331 RMS(Int)=  0.02006736
+ Iteration  3 RMS(Cart)=  0.00000283 RMS(Int)=  0.02006736
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006736
+ Iteration  1 RMS(Cart)=  0.01561638 RMS(Int)=  0.01140997
+ Iteration  2 RMS(Cart)=  0.00887309 RMS(Int)=  0.01273255
+ Iteration  3 RMS(Cart)=  0.00504478 RMS(Int)=  0.01444852
+ Iteration  4 RMS(Cart)=  0.00286908 RMS(Int)=  0.01563658
+ Iteration  5 RMS(Cart)=  0.00163196 RMS(Int)=  0.01636508
+ Iteration  6 RMS(Cart)=  0.00092836 RMS(Int)=  0.01679413
+ Iteration  7 RMS(Cart)=  0.00052813 RMS(Int)=  0.01704255
+ Iteration  8 RMS(Cart)=  0.00030045 RMS(Int)=  0.01718521
+ Iteration  9 RMS(Cart)=  0.00017093 RMS(Int)=  0.01726680
+ Iteration 10 RMS(Cart)=  0.00009724 RMS(Int)=  0.01731335
+ Iteration 11 RMS(Cart)=  0.00005532 RMS(Int)=  0.01733987
+ Iteration 12 RMS(Cart)=  0.00003147 RMS(Int)=  0.01735498
+ Iteration 13 RMS(Cart)=  0.00001791 RMS(Int)=  0.01736358
+ Iteration 14 RMS(Cart)=  0.00001019 RMS(Int)=  0.01736847
+ Iteration 15 RMS(Cart)=  0.00000580 RMS(Int)=  0.01737125
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01737284
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01737374
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01737425
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01737454
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067273    0.377079    0.098541
+      2          6           0       -1.411780    0.125768    0.249545
+      3          6           0       -2.263696    1.185769   -0.440096
+      4          8           0        0.570838    1.103703   -0.694941
+      5          8           0        0.790256   -0.426539    0.877322
+      6          1           0       -1.620521   -0.820561   -0.243740
+      7          1           0       -1.621235   -0.027056    1.301912
+      8          1           0       -2.008251    1.266915   -1.488845
+      9          1           0       -3.314795    0.930753   -0.359690
+     10          1           0       -2.116317    2.159439    0.013586
+     11          1           0        1.710728   -0.273570    0.686406
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507832   0.000000
+     3  C    2.525376   1.524784   0.000000
+     4  O    1.187929   2.403994   2.847150   0.000000
+     5  O    1.332294   2.355442   3.696180   2.204948   0.000000
+     6  H    2.097652   1.087401   2.116031   2.951005   2.687727
+     7  H    2.112459   1.083838   2.217723   3.173519   2.480957
+     8  H    2.760326   2.163329   1.082455   2.703446   4.037100
+     9  H    3.457588   2.154213   1.084577   3.903902   4.497097
+    10  H    2.819945   2.165149   1.084243   2.972775   3.985159
+    11  H    1.862760   3.178108   4.381178   2.259281   0.952427
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.737438   0.000000
+     8  H    2.461337   3.100398   0.000000
+     9  H    2.439490   2.558606   1.759276   0.000000
+    10  H    3.031902   2.585663   1.750878   1.756517   0.000000
+    11  H    3.501655   3.397291   4.575545   5.272626   4.584593
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564252   -0.101275    0.015519
+      2          6           0        0.691376    0.725386   -0.101044
+      3          6           0        1.960226   -0.099949    0.082826
+      4          8           0       -0.624728   -1.285745   -0.051937
+      5          8           0       -1.657168    0.658956    0.066406
+      6          1           0        0.713013    1.120782   -1.113780
+      7          1           0        0.593275    1.580681    0.557401
+      8          1           0        1.993295   -0.922554   -0.619980
+      9          1           0        2.835701    0.521323   -0.071688
+     10          1           0        2.012806   -0.515624    1.082842
+     11          1           0       -2.417023    0.084730    0.065650
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4091891           3.8342548           2.9138828
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7710569071 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999978   -0.005701   -0.000915   -0.003287 Ang=  -0.76 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522717.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844954325     A.U. after   12 cycles
+            NFock= 12  Conv=0.55D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001149202   -0.012254985   -0.011553970
+      2        6           0.000214253   -0.000821673   -0.006076552
+      3        6          -0.000868835    0.004662907    0.007390464
+      4        8          -0.000377233    0.005027230    0.003979192
+      5        8          -0.000516671    0.002865885    0.003546786
+      6        1           0.004995958   -0.003305124    0.003427386
+      7        1          -0.004384677    0.003753596   -0.000672316
+      8        1           0.000791748   -0.000942199    0.000668973
+      9        1           0.000030572    0.000038628    0.000058191
+     10        1          -0.000828364    0.000801229   -0.000851287
+     11        1          -0.000205952    0.000174505    0.000083135
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012254985 RMS     0.004073450
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007056309 RMS     0.002481330
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01685   0.02243   0.05297   0.05829
+     Eigenvalues ---    0.06311   0.06639   0.09946   0.12339   0.15711
+     Eigenvalues ---    0.16984   0.17749   0.18749   0.22829   0.25405
+     Eigenvalues ---    0.30306   0.37622   0.39428   0.42174   0.44683
+     Eigenvalues ---    0.46781   0.46803   0.48232   0.52659   0.57325
+     Eigenvalues ---    1.110001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63087811D-03 EMin= 2.85193065D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03902285 RMS(Int)=  0.00175714
+ Iteration  2 RMS(Cart)=  0.00155125 RMS(Int)=  0.00050569
+ Iteration  3 RMS(Cart)=  0.00000148 RMS(Int)=  0.00050569
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050569
+ Iteration  1 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000112
+ Iteration  2 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000125
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84939  -0.00025   0.00000  -0.00129  -0.00129   2.84809
+    R2        2.24486   0.00026   0.00000  -0.00014  -0.00014   2.24472
+    R3        2.51767  -0.00010   0.00000   0.00042   0.00042   2.51809
+    R4        2.88142   0.00037   0.00000  -0.00148  -0.00148   2.87994
+    R5        2.05489   0.00036   0.00000  -0.00010  -0.00010   2.05479
+    R6        2.04816  -0.00033   0.00000   0.00243   0.00243   2.05058
+    R7        2.04554  -0.00053   0.00000  -0.00043  -0.00043   2.04512
+    R8        2.04955  -0.00003   0.00000  -0.00080  -0.00080   2.04875
+    R9        2.04892   0.00025   0.00000  -0.00161  -0.00161   2.04731
+   R10        1.79983  -0.00019   0.00000  -0.00026  -0.00026   1.79957
+    A1        2.19525   0.00025   0.00000   0.00356   0.00229   2.19754
+    A2        1.95329  -0.00053   0.00000   0.00054  -0.00073   1.95256
+    A3        2.12865   0.00088   0.00000   0.00545   0.00419   2.13283
+    A4        1.96805   0.00126   0.00000   0.00611   0.00515   1.97320
+    A5        1.86285  -0.00458   0.00000  -0.00368  -0.00486   1.85799
+    A6        1.88631   0.00362   0.00000   0.00012  -0.00070   1.88561
+    A7        1.86771   0.00700   0.00000   0.06662   0.06675   1.93445
+    A8        2.01441  -0.00706   0.00000  -0.05874  -0.05848   1.95593
+    A9        1.85527  -0.00031   0.00000  -0.00650  -0.00547   1.84980
+   A10        1.93742  -0.00231   0.00000  -0.00086  -0.00086   1.93656
+   A11        1.92248  -0.00002   0.00000  -0.00039  -0.00040   1.92208
+   A12        1.93809   0.00244   0.00000   0.00096   0.00096   1.93904
+   A13        1.89458   0.00075   0.00000   0.00012   0.00012   1.89470
+   A14        1.88179  -0.00009   0.00000  -0.00155  -0.00155   1.88025
+   A15        1.88795  -0.00077   0.00000   0.00176   0.00176   1.88970
+   A16        1.88641  -0.00021   0.00000  -0.00008  -0.00008   1.88633
+    D1       -0.29085  -0.00091   0.00000   0.09235   0.09234  -0.19851
+    D2        1.75506   0.00545   0.00000   0.17455   0.17441   1.92947
+    D3       -2.53879   0.00456   0.00000   0.16529   0.16541  -2.37338
+    D4        2.96706  -0.00677   0.00000   0.00000   0.00001   2.96706
+    D5       -1.27021  -0.00041   0.00000   0.08220   0.08207  -1.18814
+    D6        0.71912  -0.00130   0.00000   0.07295   0.07307   0.79219
+    D7        3.06021   0.00293   0.00000   0.05208   0.05213   3.11234
+    D8        0.02983  -0.00263   0.00000  -0.03608  -0.03613  -0.00630
+    D9        0.97975  -0.00003   0.00000   0.03469   0.03479   1.01454
+   D10        3.07868  -0.00059   0.00000   0.03403   0.03412   3.11280
+   D11       -1.11344  -0.00000   0.00000   0.03658   0.03668  -1.07677
+   D12       -1.06329   0.00046   0.00000  -0.00602  -0.00664  -1.06994
+   D13        1.03564  -0.00010   0.00000  -0.00668  -0.00731   1.02833
+   D14        3.12670   0.00049   0.00000  -0.00413  -0.00476   3.12195
+   D15       -3.12377   0.00017   0.00000  -0.00932  -0.00880  -3.13257
+   D16       -1.02484  -0.00040   0.00000  -0.00999  -0.00947  -1.03430
+   D17        1.06623   0.00020   0.00000  -0.00744  -0.00691   1.05932
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004958     0.000450     NO
+ RMS     Force            0.001942     0.000300     NO
+ Maximum Displacement     0.110402     0.001800     NO
+ RMS     Displacement     0.039025     0.001200     NO
+ Predicted change in Energy=-1.440126D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068320    0.361767    0.080103
+      2          6           0       -1.411112    0.113550    0.225570
+      3          6           0       -2.264572    1.183504   -0.444785
+      4          8           0        0.573176    1.162125   -0.637910
+      5          8           0        0.786920   -0.457669    0.846741
+      6          1           0       -1.603723   -0.863919   -0.210072
+      7          1           0       -1.633411    0.018333    1.283400
+      8          1           0       -2.034878    1.257066   -1.499796
+      9          1           0       -3.316329    0.943762   -0.336531
+     10          1           0       -2.090436    2.156191   -0.000611
+     11          1           0        1.708545   -0.273011    0.693891
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507147   0.000000
+     3  C    2.528466   1.523999   0.000000
+     4  O    1.187853   2.404684   2.844392   0.000000
+     5  O    1.332515   2.354462   3.697714   2.207625   0.000000
+     6  H    2.093378   1.087349   2.164198   3.004461   2.645197
+     7  H    2.112288   1.085121   2.177754   3.141452   2.505046
+     8  H    2.778683   2.161851   1.082228   2.748419   4.050814
+     9  H    3.459501   2.152919   1.084154   3.907270   4.494530
+    10  H    2.808327   2.164492   1.083390   2.913614   3.978624
+    11  H    1.862799   3.178210   4.382200   2.263266   0.952289
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734851   0.000000
+     8  H    2.519496   3.072754   0.000000
+     9  H    2.493336   2.512530   1.758824   0.000000
+    10  H    3.066240   2.535349   1.749019   1.756599   0.000000
+    11  H    3.483883   3.406036   4.600719   5.271780   4.562413
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566089   -0.102070   -0.012800
+      2          6           0        0.690694    0.726352   -0.088332
+      3          6           0        1.961040   -0.100634    0.069427
+      4          8           0       -0.621219   -1.288344   -0.039436
+      5          8           0       -1.657995    0.658060    0.061619
+      6          1           0        0.672267    1.226653   -1.053571
+      7          1           0        0.620540    1.511998    0.656871
+      8          1           0        2.017111   -0.872195   -0.687388
+      9          1           0        2.834105    0.535707   -0.021210
+     10          1           0        1.993085   -0.585386    1.037788
+     11          1           0       -2.417272    0.083601    0.080281
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4000593           3.8368146           2.9112586
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7507213844 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999956   -0.009312   -0.000296   -0.000594 Ang=  -1.07 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846406992     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000431314   -0.000540032   -0.000965769
+      2        6           0.000226318   -0.000670526   -0.000170790
+      3        6           0.000401820   -0.000118779    0.000574632
+      4        8          -0.000037602    0.000373432    0.000735506
+      5        8          -0.000383843    0.000300599   -0.000123944
+      6        1          -0.000102100   -0.000074731    0.000514634
+      7        1          -0.000262718    0.000511996   -0.000387351
+      8        1          -0.000018098   -0.000020705   -0.000250878
+      9        1          -0.000247128   -0.000058427   -0.000010628
+     10        1           0.000008065    0.000267864    0.000080578
+     11        1          -0.000016029    0.000029309    0.000004009
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000965769 RMS     0.000363102
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000625911 RMS     0.000226196
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.44D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.07D-01 DXNew= 2.7941D+00 9.2203D-01
+ Trust test= 1.01D+00 RLast= 3.07D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01640   0.02242   0.05333   0.05768
+     Eigenvalues ---    0.06321   0.06632   0.10082   0.12287   0.15717
+     Eigenvalues ---    0.16989   0.17766   0.18757   0.22864   0.25407
+     Eigenvalues ---    0.30337   0.37672   0.39437   0.42181   0.44679
+     Eigenvalues ---    0.46791   0.46838   0.48246   0.52656   0.57319
+     Eigenvalues ---    1.110181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.11458268D-05 EMin= 2.85256802D-03
+ Quartic linear search produced a step of  0.12349.
+ Iteration  1 RMS(Cart)=  0.00878100 RMS(Int)=  0.00010540
+ Iteration  2 RMS(Cart)=  0.00006713 RMS(Int)=  0.00007702
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007702
+ Iteration  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000044
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84809   0.00005  -0.00016   0.00046   0.00030   2.84839
+    R2        2.24472  -0.00021  -0.00002  -0.00017  -0.00018   2.24453
+    R3        2.51809  -0.00049   0.00005  -0.00085  -0.00080   2.51729
+    R4        2.87994  -0.00021  -0.00018   0.00002  -0.00016   2.87978
+    R5        2.05479  -0.00012  -0.00001  -0.00094  -0.00095   2.05384
+    R6        2.05058  -0.00037   0.00030  -0.00071  -0.00041   2.05017
+    R7        2.04512   0.00024  -0.00005   0.00093   0.00088   2.04599
+    R8        2.04875   0.00025  -0.00010   0.00071   0.00061   2.04937
+    R9        2.04731   0.00027  -0.00020   0.00058   0.00039   2.04770
+   R10        1.79957  -0.00001  -0.00003   0.00005   0.00002   1.79959
+    A1        2.19754   0.00026   0.00028   0.00154   0.00162   2.19916
+    A2        1.95256  -0.00030  -0.00009  -0.00120  -0.00148   1.95108
+    A3        2.13283   0.00005   0.00052  -0.00024   0.00009   2.13292
+    A4        1.97320  -0.00024   0.00064  -0.00201  -0.00154   1.97166
+    A5        1.85799   0.00020  -0.00060   0.00920   0.00843   1.86642
+    A6        1.88561   0.00026  -0.00009  -0.00338  -0.00361   1.88199
+    A7        1.93445   0.00026   0.00824  -0.00144   0.00680   1.94125
+    A8        1.95593  -0.00039  -0.00722  -0.00139  -0.00860   1.94733
+    A9        1.84980  -0.00005  -0.00068  -0.00040  -0.00092   1.84888
+   A10        1.93656   0.00001  -0.00011   0.00197   0.00187   1.93843
+   A11        1.92208  -0.00001  -0.00005  -0.00003  -0.00008   1.92200
+   A12        1.93904   0.00008   0.00012  -0.00095  -0.00083   1.93822
+   A13        1.89470  -0.00005   0.00001  -0.00114  -0.00112   1.89358
+   A14        1.88025  -0.00002  -0.00019   0.00000  -0.00019   1.88006
+   A15        1.88970  -0.00003   0.00022   0.00009   0.00031   1.89001
+   A16        1.88633  -0.00004  -0.00001   0.00002   0.00001   1.88634
+    D1       -0.19851   0.00016   0.01140   0.00484   0.01625  -0.18226
+    D2        1.92947   0.00046   0.02154   0.00811   0.02964   1.95911
+    D3       -2.37338   0.00063   0.02043   0.01052   0.03096  -2.34242
+    D4        2.96706  -0.00031   0.00000   0.00000  -0.00000   2.96706
+    D5       -1.18814   0.00000   0.01013   0.00327   0.01339  -1.17475
+    D6        0.79219   0.00016   0.00902   0.00568   0.01471   0.80690
+    D7        3.11234   0.00024   0.00644   0.00352   0.00996   3.12230
+    D8       -0.00630  -0.00020  -0.00446  -0.00114  -0.00560  -0.01190
+    D9        1.01454   0.00017   0.00430   0.00907   0.01337   1.02791
+   D10        3.11280   0.00012   0.00421   0.00890   0.01312   3.12592
+   D11       -1.07677   0.00013   0.00453   0.00838   0.01292  -1.06385
+   D12       -1.06994  -0.00010  -0.00082  -0.00033  -0.00124  -1.07117
+   D13        1.02833  -0.00015  -0.00090  -0.00050  -0.00149   1.02684
+   D14        3.12195  -0.00014  -0.00059  -0.00101  -0.00169   3.12026
+   D15       -3.13257   0.00005  -0.00109   0.00204   0.00103  -3.13154
+   D16       -1.03430  -0.00001  -0.00117   0.00186   0.00078  -1.03352
+   D17        1.05932   0.00001  -0.00085   0.00135   0.00058   1.05989
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000605     0.000450     NO
+ RMS     Force            0.000217     0.000300     YES
+ Maximum Displacement     0.025557     0.001800     NO
+ RMS     Displacement     0.008782     0.001200     NO
+ Predicted change in Energy=-2.781206D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068559    0.360358    0.077135
+      2          6           0       -1.410733    0.109010    0.220275
+      3          6           0       -2.263430    1.181891   -0.446164
+      4          8           0        0.573691    1.174898   -0.624386
+      5          8           0        0.786022   -0.462209    0.840742
+      6          1           0       -1.608021   -0.871252   -0.205636
+      7          1           0       -1.632316    0.023854    1.278888
+      8          1           0       -2.042882    1.252941   -1.503771
+      9          1           0       -3.315908    0.948004   -0.329195
+     10          1           0       -2.080136    2.154485   -0.004982
+     11          1           0        1.707653   -0.270280    0.697094
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507305   0.000000
+     3  C    2.527238   1.523912   0.000000
+     4  O    1.187757   2.405724   2.842722   0.000000
+     5  O    1.332091   2.353084   3.695721   2.207216   0.000000
+     6  H    2.099462   1.086847   2.168597   3.020257   2.644554
+     7  H    2.109602   1.084902   2.171442   3.132702   2.505313
+     8  H    2.784627   2.163452   1.082692   2.761497   4.054772
+     9  H    3.459052   2.153026   1.084478   3.907377   4.492581
+    10  H    2.800450   2.163980   1.083594   2.895867   3.972052
+    11  H    1.862440   3.177349   4.380108   2.262900   0.952300
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.733671   0.000000
+     8  H    2.527144   3.069594   0.000000
+     9  H    2.498367   2.504888   1.758752   0.000000
+    10  H    3.068915   2.527539   1.749439   1.757226   0.000000
+    11  H    3.488522   3.402998   4.607659   5.270071   4.551894
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566040   -0.102270   -0.018074
+      2          6           0        0.690445    0.727526   -0.086273
+      3          6           0        1.959757   -0.101684    0.067230
+      4          8           0       -0.621205   -1.288585   -0.037520
+      5          8           0       -1.657031    0.658019    0.060454
+      6          1           0        0.674076    1.249122   -1.039639
+      7          1           0        0.622100    1.497043    0.675427
+      8          1           0        2.024535   -0.860179   -0.702648
+      9          1           0        2.833444    0.536767   -0.004497
+     10          1           0        1.983155   -0.603463    1.027359
+     11          1           0       -2.416392    0.083800    0.083223
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.3937131           3.8410445           2.9126859
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7740768081 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999998   -0.002161    0.000204    0.000083 Ang=  -0.25 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846434752     A.U. after   11 cycles
+            NFock= 11  Conv=0.77D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000072038    0.000314654    0.000451546
+      2        6          -0.000077595    0.000385223    0.000302281
+      3        6           0.000061088   -0.000344664   -0.000356976
+      4        8          -0.000149705   -0.000054188    0.000034832
+      5        8           0.000083524   -0.000358543   -0.000413437
+      6        1           0.000024991    0.000010151   -0.000033802
+      7        1           0.000052442    0.000045116   -0.000011871
+      8        1          -0.000006064   -0.000011643   -0.000001876
+      9        1          -0.000051735    0.000001276   -0.000008090
+     10        1          -0.000006908    0.000029767    0.000016947
+     11        1          -0.000002076   -0.000017150    0.000020444
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000451546 RMS     0.000186557
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000547985 RMS     0.000137023
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.78D-05 DEPred=-2.78D-05 R= 9.98D-01
+ TightC=F SS=  1.41D+00  RLast= 5.81D-02 DXNew= 2.7941D+00 1.7428D-01
+ Trust test= 9.98D-01 RLast= 5.81D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01601   0.02242   0.05353   0.05761
+     Eigenvalues ---    0.06315   0.06633   0.10127   0.12269   0.15718
+     Eigenvalues ---    0.16993   0.17775   0.18732   0.22880   0.25830
+     Eigenvalues ---    0.30337   0.37702   0.39433   0.42176   0.44642
+     Eigenvalues ---    0.46765   0.46828   0.48259   0.52821   0.57346
+     Eigenvalues ---    1.109261000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.85932888D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99941    0.00059
+ Iteration  1 RMS(Cart)=  0.00031528 RMS(Int)=  0.00000008
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000007
+ Iteration  1 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000029
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84839  -0.00002  -0.00000  -0.00007  -0.00007   2.84833
+    R2        2.24453  -0.00012   0.00000  -0.00008  -0.00008   2.24445
+    R3        2.51729   0.00005   0.00000   0.00003   0.00003   2.51732
+    R4        2.87978  -0.00007   0.00000  -0.00031  -0.00031   2.87946
+    R5        2.05384  -0.00000   0.00000  -0.00000  -0.00000   2.05384
+    R6        2.05017  -0.00003   0.00000  -0.00001  -0.00001   2.05016
+    R7        2.04599  -0.00000  -0.00000   0.00000   0.00000   2.04600
+    R8        2.04937   0.00005  -0.00000   0.00011   0.00011   2.04947
+    R9        2.04770   0.00003  -0.00000   0.00011   0.00011   2.04780
+   R10        1.79959  -0.00001  -0.00000  -0.00002  -0.00002   1.79957
+    A1        2.19916  -0.00018  -0.00000  -0.00063  -0.00063   2.19854
+    A2        1.95108   0.00012   0.00000   0.00040   0.00040   1.95148
+    A3        2.13292   0.00006  -0.00000   0.00023   0.00023   2.13314
+    A4        1.97166   0.00014   0.00000   0.00054   0.00054   1.97220
+    A5        1.86642  -0.00005  -0.00000  -0.00033  -0.00034   1.86608
+    A6        1.88199  -0.00008   0.00000  -0.00042  -0.00042   1.88158
+    A7        1.94125  -0.00025  -0.00000  -0.00001  -0.00001   1.94124
+    A8        1.94733   0.00018   0.00001  -0.00013  -0.00013   1.94721
+    A9        1.84888   0.00004   0.00000   0.00032   0.00032   1.84920
+   A10        1.93843  -0.00001  -0.00000   0.00000  -0.00000   1.93843
+   A11        1.92200   0.00002   0.00000   0.00007   0.00007   1.92207
+   A12        1.93822   0.00001   0.00000   0.00013   0.00013   1.93835
+   A13        1.89358  -0.00001   0.00000  -0.00012  -0.00012   1.89345
+   A14        1.88006   0.00001   0.00000   0.00002   0.00002   1.88008
+   A15        1.89001  -0.00001  -0.00000  -0.00011  -0.00011   1.88991
+   A16        1.88634   0.00005  -0.00000   0.00019   0.00019   1.88653
+    D1       -0.18226   0.00022  -0.00001  -0.00002  -0.00003  -0.18229
+    D2        1.95911  -0.00003  -0.00002   0.00008   0.00007   1.95918
+    D3       -2.34242  -0.00004  -0.00002   0.00009   0.00008  -2.34234
+    D4        2.96706   0.00055   0.00000   0.00000  -0.00000   2.96706
+    D5       -1.17475   0.00029  -0.00001   0.00010   0.00009  -1.17466
+    D6        0.80690   0.00028  -0.00001   0.00011   0.00010   0.80700
+    D7        3.12230  -0.00015  -0.00001   0.00006   0.00005   3.12236
+    D8       -0.01190   0.00016   0.00000   0.00008   0.00008  -0.01182
+    D9        1.02791  -0.00009  -0.00001  -0.00005  -0.00006   1.02785
+   D10        3.12592  -0.00009  -0.00001  -0.00016  -0.00017   3.12575
+   D11       -1.06385  -0.00009  -0.00001  -0.00016  -0.00017  -1.06402
+   D12       -1.07117   0.00005   0.00000   0.00001   0.00001  -1.07116
+   D13        1.02684   0.00005   0.00000  -0.00010  -0.00010   1.02674
+   D14        3.12026   0.00005   0.00000  -0.00011  -0.00010   3.12015
+   D15       -3.13154   0.00004  -0.00000  -0.00030  -0.00030  -3.13184
+   D16       -1.03352   0.00003  -0.00000  -0.00041  -0.00041  -1.03394
+   D17        1.05989   0.00003  -0.00000  -0.00042  -0.00042   1.05948
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000180     0.000450     YES
+ RMS     Force            0.000052     0.000300     YES
+ Maximum Displacement     0.000868     0.001800     YES
+ RMS     Displacement     0.000315     0.001200     YES
+ Predicted change in Energy=-1.916558D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5073         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =   -0.0001              !
+ ! R3    R(1,5)                  1.3321         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5239         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0868         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0849         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0827         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0836         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              126.0027         -DE/DX =   -0.0002              !
+ ! A2    A(2,1,5)              111.7885         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.2072         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              112.968          -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.9379         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.8303         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              111.2256         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              111.5739         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              105.9329         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0638         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1225         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0516         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.4939         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.7194         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2899         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0792         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -10.4428         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)            112.2488         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -134.2108         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            170.0001         -DE/DX =    0.0005              !
+ ! D5    D(5,1,2,6)            -67.3083         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)             46.2321         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)           178.8947         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.6818         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             58.8949         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            179.102          -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -60.954          -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.3736         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.8336         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.7775         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.4238         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.2166         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.7274         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02750267 RMS(Int)=  0.02007280
+ Iteration  2 RMS(Cart)=  0.00081139 RMS(Int)=  0.02006705
+ Iteration  3 RMS(Cart)=  0.00000285 RMS(Int)=  0.02006705
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006705
+ Iteration  1 RMS(Cart)=  0.01561795 RMS(Int)=  0.01140961
+ Iteration  2 RMS(Cart)=  0.00888311 RMS(Int)=  0.01273203
+ Iteration  3 RMS(Cart)=  0.00505316 RMS(Int)=  0.01444783
+ Iteration  4 RMS(Cart)=  0.00287455 RMS(Int)=  0.01563567
+ Iteration  5 RMS(Cart)=  0.00163521 RMS(Int)=  0.01636395
+ Iteration  6 RMS(Cart)=  0.00093019 RMS(Int)=  0.01679281
+ Iteration  7 RMS(Cart)=  0.00052914 RMS(Int)=  0.01704109
+ Iteration  8 RMS(Cart)=  0.00030100 RMS(Int)=  0.01718366
+ Iteration  9 RMS(Cart)=  0.00017122 RMS(Int)=  0.01726517
+ Iteration 10 RMS(Cart)=  0.00009740 RMS(Int)=  0.01731168
+ Iteration 11 RMS(Cart)=  0.00005540 RMS(Int)=  0.01733817
+ Iteration 12 RMS(Cart)=  0.00003152 RMS(Int)=  0.01735326
+ Iteration 13 RMS(Cart)=  0.00001793 RMS(Int)=  0.01736185
+ Iteration 14 RMS(Cart)=  0.00001020 RMS(Int)=  0.01736673
+ Iteration 15 RMS(Cart)=  0.00000580 RMS(Int)=  0.01736951
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01737109
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01737199
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01737250
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01737279
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067287    0.402885    0.134389
+      2          6           0       -1.411218    0.143959    0.271699
+      3          6           0       -2.264490    1.171524   -0.462076
+      4          8           0        0.570026    1.230846   -0.552948
+      5          8           0        0.789649   -0.509100    0.784650
+      6          1           0       -1.608292   -0.824009   -0.181642
+      7          1           0       -1.627584    0.029267    1.328635
+      8          1           0       -2.008851    1.210074   -1.513550
+      9          1           0       -3.314916    0.916677   -0.372748
+     10          1           0       -2.119198    2.163538   -0.050573
+     11          1           0        1.710089   -0.333961    0.614164
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507273   0.000000
+     3  C    2.526610   1.523939   0.000000
+     4  O    1.187728   2.405554   2.836593   0.000000
+     5  O    1.332803   2.352322   3.702241   2.205632   0.000000
+     6  H    2.100645   1.086884   2.119291   3.017510   2.604421
+     7  H    2.106752   1.084935   2.217441   3.132673   2.535503
+     8  H    2.770849   2.163534   1.082791   2.752052   4.008601
+     9  H    3.458390   2.153247   1.084583   3.901787   4.496651
+    10  H    2.813330   2.164208   1.083760   2.890367   4.037571
+    11  H    1.863310   3.176200   4.384297   2.260645   0.952338
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734759   0.000000
+     8  H    2.464126   3.101239   0.000000
+     9  H    2.445215   2.555248   1.758783   0.000000
+    10  H    3.033750   2.588245   1.749735   1.757328   0.000000
+    11  H    3.447478   3.432560   4.554308   5.271505   4.619828
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564919   -0.102434    0.034655
+      2          6           0        0.687756    0.734375   -0.014612
+      3          6           0        1.961620   -0.101533    0.015727
+      4          8           0       -0.614701   -1.288074   -0.015118
+      5          8           0       -1.663038    0.652369    0.006872
+      6          1           0        0.674912    1.271291   -0.959532
+      7          1           0        0.608566    1.489738    0.760139
+      8          1           0        1.979786   -0.812911   -0.800390
+      9          1           0        2.831592    0.540631   -0.068498
+     10          1           0        2.039312   -0.659461    0.941586
+     11          1           0       -2.419004    0.073896   -0.021962
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4491336           3.8414072           2.9083270
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8036180674 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999989   -0.004315   -0.000974   -0.001293 Ang=  -0.53 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522703.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845067533     A.U. after   12 cycles
+            NFock= 12  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000987867   -0.010969519   -0.013482445
+      2        6           0.000288784   -0.002276419   -0.005657312
+      3        6          -0.000757507    0.005292609    0.007577040
+      4        8          -0.000317927    0.004354142    0.004663423
+      5        8          -0.000258598    0.002767448    0.004222440
+      6        1           0.004833144   -0.002943050    0.003506639
+      7        1          -0.004594790    0.003720538   -0.000862468
+      8        1           0.000802659   -0.000957797    0.000659736
+      9        1           0.000016324    0.000019788    0.000060720
+     10        1          -0.000845628    0.000785033   -0.000863417
+     11        1          -0.000154328    0.000207228    0.000175644
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013482445 RMS     0.004181139
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007329427 RMS     0.002551904
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01596   0.02243   0.05311   0.05809
+     Eigenvalues ---    0.06313   0.06635   0.10094   0.12316   0.15709
+     Eigenvalues ---    0.16992   0.17761   0.18742   0.22858   0.25811
+     Eigenvalues ---    0.30305   0.37676   0.39420   0.42171   0.44640
+     Eigenvalues ---    0.46762   0.46801   0.48245   0.52819   0.57346
+     Eigenvalues ---    1.109241000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.67950392D-03 EMin= 2.85468163D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04026793 RMS(Int)=  0.00191772
+ Iteration  2 RMS(Cart)=  0.00169477 RMS(Int)=  0.00054254
+ Iteration  3 RMS(Cart)=  0.00000185 RMS(Int)=  0.00054253
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054253
+ Iteration  1 RMS(Cart)=  0.00000551 RMS(Int)=  0.00000403
+ Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000450
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00000510
+ Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000552
+ Iteration  5 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000578
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84833   0.00003   0.00000  -0.00057  -0.00057   2.84777
+    R2        2.24448   0.00020   0.00000  -0.00077  -0.00077   2.24371
+    R3        2.51863  -0.00011   0.00000  -0.00044  -0.00044   2.51820
+    R4        2.87983   0.00033   0.00000  -0.00308  -0.00308   2.87674
+    R5        2.05391   0.00028   0.00000  -0.00060  -0.00060   2.05331
+    R6        2.05023  -0.00032   0.00000   0.00157   0.00157   2.05180
+    R7        2.04618  -0.00049   0.00000   0.00029   0.00029   2.04647
+    R8        2.04957  -0.00002   0.00000   0.00047   0.00047   2.05004
+    R9        2.04801   0.00028   0.00000  -0.00033  -0.00033   2.04768
+   R10        1.79966  -0.00014   0.00000  -0.00040  -0.00040   1.79926
+    A1        2.19897  -0.00003   0.00000  -0.00019  -0.00157   2.19740
+    A2        1.94943  -0.00002   0.00000   0.00353   0.00215   1.95158
+    A3        2.12931   0.00066   0.00000   0.00617   0.00480   2.13411
+    A4        1.97092   0.00072   0.00000   0.00471   0.00367   1.97459
+    A5        1.86801  -0.00437   0.00000  -0.00196  -0.00310   1.86490
+    A6        1.87814   0.00397   0.00000   0.00019  -0.00079   1.87735
+    A7        1.87355   0.00717   0.00000   0.06569   0.06586   1.93941
+    A8        2.01384  -0.00723   0.00000  -0.06216  -0.06195   1.95189
+    A9        1.85046  -0.00032   0.00000  -0.00265  -0.00156   1.84889
+   A10        1.93841  -0.00235   0.00000  -0.00074  -0.00074   1.93767
+   A11        1.92217  -0.00004   0.00000   0.00010   0.00010   1.92226
+   A12        1.93833   0.00246   0.00000   0.00209   0.00209   1.94042
+   A13        1.89336   0.00077   0.00000  -0.00139  -0.00140   1.89197
+   A14        1.88019  -0.00006   0.00000  -0.00111  -0.00111   1.87907
+   A15        1.88983  -0.00077   0.00000   0.00100   0.00100   1.89083
+   A16        1.88668  -0.00018   0.00000   0.00073   0.00073   1.88741
+    D1       -0.11111  -0.00110   0.00000   0.09659   0.09653  -0.01459
+    D2        1.94683   0.00531   0.00000   0.17860   0.17844   2.12526
+    D3       -2.35395   0.00473   0.00000   0.17470   0.17479  -2.17916
+    D4        3.14159  -0.00733   0.00000   0.00000   0.00000  -3.14159
+    D5       -1.08366  -0.00092   0.00000   0.08201   0.08191  -1.00174
+    D6        0.89876  -0.00151   0.00000   0.07811   0.07826   0.97702
+    D7        3.07305   0.00317   0.00000   0.05813   0.05829   3.13134
+    D8        0.03745  -0.00273   0.00000  -0.03355  -0.03372   0.00373
+    D9        0.99754   0.00008   0.00000   0.03635   0.03640   1.03393
+   D10        3.09538  -0.00051   0.00000   0.03419   0.03424   3.12961
+   D11       -1.09444   0.00008   0.00000   0.03685   0.03690  -1.05754
+   D12       -1.05715   0.00042   0.00000  -0.00612  -0.00676  -1.06391
+   D13        1.04069  -0.00017   0.00000  -0.00828  -0.00892   1.03177
+   D14        3.13406   0.00043   0.00000  -0.00562  -0.00625   3.12781
+   D15       -3.11531   0.00016   0.00000  -0.01132  -0.01074  -3.12605
+   D16       -1.01747  -0.00043   0.00000  -0.01348  -0.01290  -1.03037
+   D17        1.07589   0.00016   0.00000  -0.01082  -0.01023   1.06566
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004779     0.000450     NO
+ RMS     Force            0.001924     0.000300     NO
+ Maximum Displacement     0.127614     0.001800     NO
+ RMS     Displacement     0.040275     0.001200     NO
+ Predicted change in Energy=-1.474339D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068220    0.386806    0.114100
+      2          6           0       -1.410741    0.129966    0.247049
+      3          6           0       -2.264736    1.168703   -0.466490
+      4          8           0        0.568420    1.281291   -0.485418
+      5          8           0        0.790202   -0.536851    0.747621
+      6          1           0       -1.594242   -0.865680   -0.147463
+      7          1           0       -1.640223    0.077563    1.306990
+      8          1           0       -2.036207    1.199022   -1.524614
+      9          1           0       -3.316803    0.931101   -0.350026
+     10          1           0       -2.092614    2.160101   -0.064417
+     11          1           0        1.711223   -0.330320    0.622669
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506973   0.000000
+     3  C    2.528069   1.522308   0.000000
+     4  O    1.187318   2.403983   2.835455   0.000000
+     5  O    1.332572   2.353586   3.703461   2.207988   0.000000
+     6  H    2.097837   1.086565   2.165654   3.066074   2.568049
+     7  H    2.106513   1.085763   2.173898   3.088655   2.568533
+     8  H    2.788134   2.161684   1.082946   2.805491   4.020558
+     9  H    3.459776   2.152066   1.084833   3.903322   4.497466
+    10  H    2.801008   2.164119   1.083585   2.833840   4.030333
+    11  H    1.863430   3.177989   4.386524   2.265203   0.952129
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734144   0.000000
+     8  H    2.520887   3.071230   0.000000
+     9  H    2.497332   2.507020   1.758227   0.000000
+    10  H    3.067674   2.534242   1.749008   1.758025   0.000000
+    11  H    3.435960   3.444830   4.581805   5.274312   4.598202
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566168   -0.102731    0.004768
+      2          6           0        0.687874    0.732916   -0.001779
+      3          6           0        1.961898   -0.100311    0.001952
+      4          8           0       -0.612299   -1.289134   -0.001889
+      5          8           0       -1.664323    0.652115    0.001323
+      6          1           0        0.638287    1.368455   -0.881696
+      7          1           0        0.640324    1.401848    0.852125
+      8          1           0        2.003050   -0.750963   -0.862762
+      9          1           0        2.831896    0.547511   -0.015211
+     10          1           0        2.018930   -0.724342    0.885971
+     11          1           0       -2.421141    0.074402   -0.003546
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4510582           3.8400538           2.9069902
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7998340053 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999954   -0.009590   -0.000267   -0.000365 Ang=  -1.10 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522732.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846524025     A.U. after   12 cycles
+            NFock= 12  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000260110   -0.000738923   -0.001160622
+      2        6           0.000662508   -0.001592262   -0.000280148
+      3        6          -0.000401005    0.001007109    0.000383329
+      4        8           0.000674505    0.000749424    0.000327043
+      5        8          -0.000458855    0.000414886    0.000384694
+      6        1          -0.000233806    0.000020423    0.000580678
+      7        1          -0.000256865    0.000251521   -0.000074039
+      8        1          -0.000000964   -0.000029932   -0.000077038
+      9        1           0.000189295   -0.000005610    0.000005353
+     10        1           0.000008069   -0.000211559   -0.000055799
+     11        1           0.000077228    0.000134924   -0.000033451
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001592262 RMS     0.000511462
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000741353 RMS     0.000314187
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.46D-03 DEPred=-1.47D-03 R= 9.88D-01
+ TightC=F SS=  1.41D+00  RLast= 3.19D-01 DXNew= 2.7941D+00 9.5690D-01
+ Trust test= 9.88D-01 RLast= 3.19D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00286   0.01587   0.02243   0.05347   0.05763
+     Eigenvalues ---    0.06318   0.06623   0.10200   0.12372   0.15716
+     Eigenvalues ---    0.16995   0.17760   0.18829   0.22883   0.25782
+     Eigenvalues ---    0.30334   0.37707   0.39434   0.42176   0.44655
+     Eigenvalues ---    0.46764   0.46831   0.48261   0.52826   0.57343
+     Eigenvalues ---    1.109281000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.66975660D-05 EMin= 2.85507603D-03
+ Quartic linear search produced a step of  0.09848.
+ Iteration  1 RMS(Cart)=  0.00795019 RMS(Int)=  0.00008894
+ Iteration  2 RMS(Cart)=  0.00005603 RMS(Int)=  0.00006521
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006521
+ Iteration  1 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000041
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84777   0.00017  -0.00006   0.00046   0.00041   2.84818
+    R2        2.24371   0.00068  -0.00008   0.00053   0.00046   2.24416
+    R3        2.51820  -0.00042  -0.00004  -0.00053  -0.00057   2.51763
+    R4        2.87674   0.00051  -0.00030   0.00217   0.00187   2.87861
+    R5        2.05331  -0.00019  -0.00006  -0.00103  -0.00109   2.05222
+    R6        2.05180  -0.00003   0.00015  -0.00008   0.00008   2.05187
+    R7        2.04647   0.00007   0.00003   0.00047   0.00050   2.04697
+    R8        2.05004  -0.00018   0.00005  -0.00029  -0.00025   2.04979
+    R9        2.04768  -0.00021  -0.00003  -0.00076  -0.00079   2.04689
+   R10        1.79926   0.00011  -0.00004   0.00025   0.00022   1.79948
+    A1        2.19740   0.00074  -0.00015   0.00337   0.00305   2.20046
+    A2        1.95158  -0.00048   0.00021  -0.00217  -0.00212   1.94946
+    A3        2.13411  -0.00025   0.00047  -0.00114  -0.00083   2.13327
+    A4        1.97459  -0.00044   0.00036  -0.00254  -0.00232   1.97228
+    A5        1.86490   0.00035  -0.00031   0.00949   0.00905   1.87396
+    A6        1.87735   0.00025  -0.00008  -0.00353  -0.00374   1.87361
+    A7        1.93941   0.00039   0.00649  -0.00081   0.00568   1.94509
+    A8        1.95189  -0.00036  -0.00610  -0.00077  -0.00687   1.94502
+    A9        1.84889  -0.00016  -0.00015  -0.00142  -0.00145   1.84745
+   A10        1.93767   0.00001  -0.00007   0.00128   0.00121   1.93888
+   A11        1.92226  -0.00007   0.00001  -0.00049  -0.00048   1.92179
+   A12        1.94042  -0.00005   0.00021  -0.00180  -0.00159   1.93882
+   A13        1.89197   0.00002  -0.00014  -0.00029  -0.00042   1.89154
+   A14        1.87907   0.00004  -0.00011   0.00053   0.00042   1.87949
+   A15        1.89083   0.00006   0.00010   0.00081   0.00090   1.89174
+   A16        1.88741  -0.00019   0.00007  -0.00094  -0.00087   1.88654
+    D1       -0.01459  -0.00003   0.00951   0.00526   0.01477   0.00018
+    D2        2.12526   0.00044   0.01757   0.00929   0.02685   2.15211
+    D3       -2.17916   0.00054   0.01721   0.01052   0.02774  -2.15142
+    D4       -3.14159  -0.00072   0.00000   0.00000  -0.00000  -3.14159
+    D5       -1.00174  -0.00026   0.00807   0.00403   0.01209  -0.98965
+    D6        0.97702  -0.00015   0.00771   0.00526   0.01297   0.98999
+    D7        3.13134   0.00038   0.00574   0.00454   0.01028  -3.14156
+    D8        0.00373  -0.00030  -0.00332  -0.00054  -0.00386  -0.00014
+    D9        1.03393   0.00025   0.00358   0.00798   0.01157   1.04550
+   D10        3.12961   0.00024   0.00337   0.00813   0.01150   3.14112
+   D11       -1.05754   0.00023   0.00363   0.00766   0.01129  -1.04625
+   D12       -1.06391  -0.00018  -0.00067  -0.00192  -0.00265  -1.06656
+   D13        1.03177  -0.00019  -0.00088  -0.00177  -0.00271   1.02906
+   D14        3.12781  -0.00020  -0.00062  -0.00224  -0.00293   3.12488
+   D15       -3.12605  -0.00001  -0.00106   0.00091  -0.00008  -3.12613
+   D16       -1.03037  -0.00002  -0.00127   0.00106  -0.00014  -1.03051
+   D17        1.06566  -0.00003  -0.00101   0.00059  -0.00035   1.06531
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000741     0.000450     NO
+ RMS     Force            0.000269     0.000300     YES
+ Maximum Displacement     0.025207     0.001800     NO
+ RMS     Displacement     0.007948     0.001200     NO
+ Predicted change in Energy=-2.505007D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068227    0.385985    0.110882
+      2          6           0       -1.410406    0.125337    0.242511
+      3          6           0       -2.264181    1.167693   -0.468117
+      4          8           0        0.569621    1.291004   -0.472079
+      5          8           0        0.789576   -0.539962    0.741136
+      6          1           0       -1.599311   -0.872293   -0.142738
+      7          1           0       -1.638345    0.081727    1.303224
+      8          1           0       -2.043202    1.195600   -1.528178
+      9          1           0       -3.316432    0.935365   -0.344136
+     10          1           0       -2.083455    2.157934   -0.068104
+     11          1           0        1.710409   -0.326689    0.625598
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507189   0.000000
+     3  C    2.527140   1.523296   0.000000
+     4  O    1.187560   2.406226   2.836487   0.000000
+     5  O    1.332270   2.351844   3.701866   2.207421   0.000000
+     6  H    2.104345   1.085987   2.170130   3.081004   2.568747
+     7  H    2.103958   1.085803   2.169940   3.080449   2.568510
+     8  H    2.792871   2.163616   1.083209   2.819803   4.023257
+     9  H    3.459014   2.152495   1.084702   3.904389   4.495966
+    10  H    2.793130   2.163545   1.083166   2.820208   4.023409
+    11  H    1.862686   3.176565   4.384832   2.263454   0.952243
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.732767   0.000000
+     8  H    2.528372   3.069440   0.000000
+     9  H    2.501338   2.501693   1.758065   0.000000
+    10  H    3.069566   2.527706   1.749149   1.758153   0.000000
+    11  H    3.441260   3.440949   4.587560   5.272788   4.587807
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.565682   -0.102952   -0.000054
+      2          6           0        0.687862    0.733855    0.000044
+      3          6           0        1.961458   -0.101839   -0.000009
+      4          8           0       -0.614409   -1.289512    0.000008
+      5          8           0       -1.662597    0.653169   -0.000008
+      6          1           0        0.641612    1.387176   -0.866212
+      7          1           0        0.641422    1.386520    0.866555
+      8          1           0        2.009309   -0.739324   -0.874459
+      9          1           0        2.832071    0.545163   -0.000419
+     10          1           0        2.009581   -0.738891    0.874690
+     11          1           0       -2.419778    0.075722   -0.000044
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4367186           3.8427835           2.9073591
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7935453027 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001851    0.000198    0.000388 Ang=  -0.22 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522732.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846547900     A.U. after   11 cycles
+            NFock= 11  Conv=0.38D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000053082   -0.000274286    0.000180052
+      2        6           0.000059530    0.000152387   -0.000198230
+      3        6          -0.000251080    0.000008994   -0.000060249
+      4        8          -0.000046965    0.000077585   -0.000060384
+      5        8           0.000086718   -0.000007553   -0.000001993
+      6        1           0.000074119    0.000032159   -0.000022703
+      7        1           0.000020905    0.000017426    0.000108724
+      8        1           0.000012485   -0.000016423    0.000046167
+      9        1           0.000070271    0.000044341   -0.000010102
+     10        1           0.000005106   -0.000020128    0.000005891
+     11        1           0.000021993   -0.000014503    0.000012826
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000274286 RMS     0.000094264
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000229583 RMS     0.000067483
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.39D-05 DEPred=-2.51D-05 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 5.26D-02 DXNew= 2.7941D+00 1.5790D-01
+ Trust test= 9.53D-01 RLast= 5.26D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01562   0.02243   0.05360   0.05758
+     Eigenvalues ---    0.06319   0.06629   0.10274   0.12343   0.15717
+     Eigenvalues ---    0.16998   0.17758   0.18829   0.22942   0.26869
+     Eigenvalues ---    0.30359   0.37779   0.39425   0.42198   0.44671
+     Eigenvalues ---    0.46755   0.46791   0.48285   0.52954   0.57394
+     Eigenvalues ---    1.107371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.29181850D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98845    0.01155
+ Iteration  1 RMS(Cart)=  0.00041278 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000018
+ Iteration  1 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000025
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84818  -0.00004  -0.00000  -0.00017  -0.00018   2.84800
+    R2        2.24416   0.00007  -0.00001   0.00008   0.00007   2.24423
+    R3        2.51763   0.00008   0.00001   0.00005   0.00005   2.51768
+    R4        2.87861   0.00011  -0.00002   0.00010   0.00007   2.87869
+    R5        2.05222  -0.00003   0.00001  -0.00005  -0.00004   2.05218
+    R6        2.05187   0.00010  -0.00000   0.00026   0.00026   2.05213
+    R7        2.04697  -0.00004  -0.00001  -0.00008  -0.00008   2.04689
+    R8        2.04979  -0.00008   0.00000  -0.00017  -0.00017   2.04962
+    R9        2.04689  -0.00002   0.00001  -0.00003  -0.00002   2.04687
+   R10        1.79948   0.00002  -0.00000   0.00003   0.00003   1.79950
+    A1        2.20046  -0.00018  -0.00004  -0.00055  -0.00058   2.19987
+    A2        1.94946   0.00017   0.00002   0.00047   0.00049   1.94995
+    A3        2.13327   0.00001   0.00001   0.00008   0.00009   2.13336
+    A4        1.97228   0.00023   0.00003   0.00078   0.00081   1.97309
+    A5        1.87396  -0.00012  -0.00010  -0.00064  -0.00075   1.87321
+    A6        1.87361  -0.00010   0.00004  -0.00034  -0.00030   1.87332
+    A7        1.94509  -0.00003  -0.00007   0.00008   0.00002   1.94511
+    A8        1.94502  -0.00004   0.00008  -0.00014  -0.00006   1.94496
+    A9        1.84745   0.00005   0.00002   0.00019   0.00020   1.84765
+   A10        1.93888  -0.00004  -0.00001  -0.00017  -0.00018   1.93870
+   A11        1.92179   0.00005   0.00001   0.00016   0.00017   1.92195
+   A12        1.93882  -0.00002   0.00002  -0.00015  -0.00013   1.93869
+   A13        1.89154   0.00001   0.00000   0.00012   0.00012   1.89167
+   A14        1.87949   0.00002  -0.00000   0.00006   0.00006   1.87955
+   A15        1.89174  -0.00001  -0.00001  -0.00001  -0.00002   1.89171
+   A16        1.88654   0.00004   0.00001   0.00009   0.00010   1.88664
+    D1        0.00018  -0.00000  -0.00017  -0.00001  -0.00018   0.00000
+    D2        2.15211   0.00002  -0.00031   0.00015  -0.00016   2.15195
+    D3       -2.15142  -0.00003  -0.00032  -0.00010  -0.00042  -2.15184
+    D4       -3.14159   0.00001   0.00000   0.00000  -0.00000  -3.14159
+    D5       -0.98965   0.00003  -0.00014   0.00016   0.00002  -0.98964
+    D6        0.98999  -0.00002  -0.00015  -0.00009  -0.00024   0.98975
+    D7       -3.14156  -0.00000  -0.00012  -0.00006  -0.00018   3.14145
+    D8       -0.00014   0.00000   0.00004  -0.00005  -0.00001  -0.00014
+    D9        1.04550  -0.00002  -0.00013   0.00023   0.00010   1.04560
+   D10        3.14112  -0.00000  -0.00013   0.00038   0.00024   3.14136
+   D11       -1.04625  -0.00000  -0.00013   0.00037   0.00024  -1.04601
+   D12       -1.06656   0.00000   0.00003   0.00045   0.00048  -1.06608
+   D13        1.02906   0.00001   0.00003   0.00059   0.00062   1.02968
+   D14        3.12488   0.00002   0.00003   0.00058   0.00062   3.12550
+   D15       -3.12613  -0.00001   0.00000   0.00025   0.00025  -3.12588
+   D16       -1.03051   0.00000   0.00000   0.00039   0.00039  -1.03012
+   D17        1.06531   0.00001   0.00000   0.00038   0.00038   1.06570
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000230     0.000450     YES
+ RMS     Force            0.000068     0.000300     YES
+ Maximum Displacement     0.001209     0.001800     YES
+ RMS     Displacement     0.000413     0.001200     YES
+ Predicted change in Energy=-3.146011D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5072         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1876         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3323         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5233         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.086          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0858         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0832         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0847         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0832         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9522         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              126.0768         -DE/DX =   -0.0002              !
+ ! A2    A(2,1,5)              111.6957         -DE/DX =    0.0002              !
+ ! A3    A(4,1,5)              122.2275         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              113.0031         -DE/DX =    0.0002              !
+ ! A5    A(1,2,6)              107.3697         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              107.3502         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              111.4456         -DE/DX =    0.0                 !
+ ! A8    A(3,2,7)              111.4415         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              105.851          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0896         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1102         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0864         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3775         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.687          -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3885         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0908         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)              0.0102         -DE/DX =    0.0                 !
+ ! D2    D(4,1,2,6)            123.3071         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -123.2674         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -179.9999         -DE/DX =    0.0                 !
+ ! D5    D(5,1,2,6)            -56.703          -DE/DX =    0.0                 !
+ ! D6    D(5,1,2,7)             56.7225         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)           180.0019         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)            -0.0078         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             59.9027         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            179.9727         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -59.9455         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -61.1092         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.9608         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.0426         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.1138         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.0438         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.0379         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02748871 RMS(Int)=  0.02007252
+ Iteration  2 RMS(Cart)=  0.00081431 RMS(Int)=  0.02006676
+ Iteration  3 RMS(Cart)=  0.00000285 RMS(Int)=  0.02006676
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006676
+ Iteration  1 RMS(Cart)=  0.01563893 RMS(Int)=  0.01140841
+ Iteration  2 RMS(Cart)=  0.00890393 RMS(Int)=  0.01273061
+ Iteration  3 RMS(Cart)=  0.00506744 RMS(Int)=  0.01444602
+ Iteration  4 RMS(Cart)=  0.00288320 RMS(Int)=  0.01563340
+ Iteration  5 RMS(Cart)=  0.00164016 RMS(Int)=  0.01636126
+ Iteration  6 RMS(Cart)=  0.00093294 RMS(Int)=  0.01678980
+ Iteration  7 RMS(Cart)=  0.00053063 RMS(Int)=  0.01703784
+ Iteration  8 RMS(Cart)=  0.00030180 RMS(Int)=  0.01718024
+ Iteration  9 RMS(Cart)=  0.00017165 RMS(Int)=  0.01726165
+ Iteration 10 RMS(Cart)=  0.00009762 RMS(Int)=  0.01730808
+ Iteration 11 RMS(Cart)=  0.00005552 RMS(Int)=  0.01733453
+ Iteration 12 RMS(Cart)=  0.00003158 RMS(Int)=  0.01734959
+ Iteration 13 RMS(Cart)=  0.00001796 RMS(Int)=  0.01735815
+ Iteration 14 RMS(Cart)=  0.00001021 RMS(Int)=  0.01736303
+ Iteration 15 RMS(Cart)=  0.00000581 RMS(Int)=  0.01736580
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01736738
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01736827
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01736878
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736907
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.065853    0.423439    0.171743
+      2          6           0       -1.412734    0.158940    0.294902
+      3          6           0       -2.261628    1.156388   -0.483310
+      4          8           0        0.567610    1.338656   -0.394860
+      5          8           0        0.787519   -0.576517    0.677868
+      6          1           0       -1.602936   -0.827022   -0.118752
+      7          1           0       -1.637900    0.085910    1.354766
+      8          1           0       -2.002806    1.151039   -1.535195
+      9          1           0       -3.312702    0.905915   -0.388440
+     10          1           0       -2.115853    2.164060   -0.113454
+     11          1           0        1.708075   -0.379107    0.534731
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507098   0.000000
+     3  C    2.526554   1.523528   0.000000
+     4  O    1.187612   2.406089   2.836483   0.000000
+     5  O    1.332995   2.351313   3.694400   2.206126   0.000000
+     6  H    2.105444   1.086005   2.121484   3.078582   2.532120
+     7  H    2.101485   1.085976   2.216638   3.081369   2.603777
+     8  H    2.778918   2.163724   1.083273   2.818262   3.958284
+     9  H    3.458499   2.152860   1.084663   3.904373   4.488477
+    10  H    2.805519   2.163709   1.083257   2.821605   4.070199
+    11  H    1.863528   3.175919   4.376379   2.261749   0.952304
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.733760   0.000000
+     8  H    2.465549   3.101537   0.000000
+     9  H    2.449306   2.552673   1.758113   0.000000
+    10  H    3.034746   2.588980   1.749382   1.758122   0.000000
+    11  H    3.404477   3.476240   4.516257   5.264193   4.637916
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566132   -0.102556    0.052831
+      2          6           0        0.689205    0.731184    0.071630
+      3          6           0        1.958264   -0.102750   -0.051588
+      4          8           0       -0.617322   -1.288686    0.022890
+      5          8           0       -1.657529    0.655296   -0.053892
+      6          1           0        0.650273    1.398106   -0.784588
+      7          1           0        0.636915    1.369183    0.948880
+      8          1           0        1.953262   -0.687348   -0.963564
+      9          1           0        2.829536    0.543176   -0.064167
+     10          1           0        2.054798   -0.790410    0.779825
+     11          1           0       -2.414001    0.079138   -0.105607
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4004357           3.8483877           2.9150289
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8244786261 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.79D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999991   -0.004096   -0.000977    0.000743 Ang=  -0.49 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522717.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844950540     A.U. after   12 cycles
+            NFock= 12  Conv=0.53D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000699919   -0.009478053   -0.015264958
+      2        6           0.000450253   -0.003892663   -0.005221495
+      3        6          -0.000850782    0.005985060    0.007665766
+      4        8          -0.000164493    0.003653685    0.005229700
+      5        8           0.000071241    0.002616409    0.004939267
+      6        1           0.004632828   -0.002651966    0.003602294
+      7        1          -0.004803126    0.003757595   -0.001068200
+      8        1           0.000812348   -0.000966852    0.000690506
+      9        1           0.000071805    0.000027818    0.000061190
+     10        1          -0.000836691    0.000767609   -0.000862049
+     11        1          -0.000083303    0.000181358    0.000227980
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015264958 RMS     0.004324884
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007906635 RMS     0.002642849
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01553   0.02244   0.05320   0.05799
+     Eigenvalues ---    0.06318   0.06632   0.10253   0.12397   0.15710
+     Eigenvalues ---    0.16998   0.17743   0.18846   0.22931   0.26849
+     Eigenvalues ---    0.30332   0.37761   0.39410   0.42195   0.44669
+     Eigenvalues ---    0.46732   0.46784   0.48271   0.52951   0.57394
+     Eigenvalues ---    1.107351000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.72668227D-03 EMin= 2.85255261D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04145415 RMS(Int)=  0.00204057
+ Iteration  2 RMS(Cart)=  0.00180393 RMS(Int)=  0.00056891
+ Iteration  3 RMS(Cart)=  0.00000215 RMS(Int)=  0.00056891
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056891
+ Iteration  1 RMS(Cart)=  0.00000445 RMS(Int)=  0.00000325
+ Iteration  2 RMS(Cart)=  0.00000253 RMS(Int)=  0.00000363
+ Iteration  3 RMS(Cart)=  0.00000144 RMS(Int)=  0.00000411
+ Iteration  4 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000445
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84800   0.00038   0.00000  -0.00015  -0.00015   2.84785
+    R2        2.24426   0.00025   0.00000   0.00033   0.00033   2.24459
+    R3        2.51900  -0.00014   0.00000  -0.00103  -0.00103   2.51797
+    R4        2.87905   0.00039   0.00000   0.00020   0.00020   2.87925
+    R5        2.05225   0.00022   0.00000  -0.00151  -0.00151   2.05074
+    R6        2.05220  -0.00030   0.00000   0.00275   0.00275   2.05495
+    R7        2.04709  -0.00047   0.00000   0.00012   0.00012   2.04721
+    R8        2.04972  -0.00007   0.00000  -0.00092  -0.00092   2.04880
+    R9        2.04706   0.00031   0.00000  -0.00111  -0.00111   2.04594
+   R10        1.79959  -0.00008   0.00000  -0.00003  -0.00003   1.79956
+    A1        2.20029  -0.00032   0.00000  -0.00141  -0.00288   2.19742
+    A2        1.94815   0.00059   0.00000   0.00598   0.00451   1.95267
+    A3        2.13000   0.00033   0.00000   0.00455   0.00309   2.13310
+    A4        1.97143   0.00023   0.00000   0.00350   0.00241   1.97385
+    A5        1.87552  -0.00413   0.00000  -0.00007  -0.00119   1.87433
+    A6        1.87022   0.00428   0.00000   0.00044  -0.00065   1.86957
+    A7        1.87784   0.00735   0.00000   0.06480   0.06497   1.94281
+    A8        2.01198  -0.00747   0.00000  -0.06463  -0.06444   1.94755
+    A9        1.84873  -0.00032   0.00000  -0.00067   0.00046   1.84919
+   A10        1.93867  -0.00239   0.00000  -0.00202  -0.00202   1.93666
+   A11        1.92205  -0.00005   0.00000   0.00067   0.00067   1.92272
+   A12        1.93867   0.00244   0.00000   0.00040   0.00040   1.93907
+   A13        1.89159   0.00078   0.00000  -0.00068  -0.00068   1.89091
+   A14        1.87966  -0.00002   0.00000   0.00011   0.00011   1.87977
+   A15        1.89162  -0.00076   0.00000   0.00155   0.00155   1.89317
+   A16        1.88679  -0.00013   0.00000  -0.00013  -0.00013   1.88667
+    D1        0.07115  -0.00132   0.00000   0.09945   0.09938   0.17053
+    D2        2.13953   0.00520   0.00000   0.18149   0.18133   2.32086
+    D3       -2.16341   0.00492   0.00000   0.18090   0.18099  -1.98242
+    D4       -2.96706  -0.00791   0.00000   0.00000   0.00001  -2.96706
+    D5       -0.89869  -0.00139   0.00000   0.08204   0.08196  -0.81673
+    D6        1.08157  -0.00167   0.00000   0.08145   0.08162   1.16319
+    D7        3.09215   0.00336   0.00000   0.06160   0.06176  -3.12927
+    D8        0.04913  -0.00288   0.00000  -0.03281  -0.03297   0.01616
+    D9        1.01525   0.00019   0.00000   0.03752   0.03753   1.05278
+   D10        3.11096  -0.00041   0.00000   0.03581   0.03582  -3.13641
+   D11       -1.07647   0.00018   0.00000   0.03845   0.03846  -1.03801
+   D12       -1.05178   0.00035   0.00000  -0.00680  -0.00743  -1.05921
+   D13        1.04393  -0.00025   0.00000  -0.00851  -0.00914   1.03479
+   D14        3.13969   0.00035   0.00000  -0.00586  -0.00650   3.13319
+   D15       -3.10965   0.00014   0.00000  -0.01211  -0.01148  -3.12113
+   D16       -1.01394  -0.00046   0.00000  -0.01382  -0.01319  -1.02713
+   D17        1.08182   0.00013   0.00000  -0.01118  -0.01055   1.07127
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004623     0.000450     NO
+ RMS     Force            0.001923     0.000300     NO
+ Maximum Displacement     0.145043     0.001800     NO
+ RMS     Displacement     0.041434     0.001200     NO
+ Predicted change in Energy=-1.507813D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.066653    0.407359    0.149858
+      2          6           0       -1.412161    0.143216    0.270018
+      3          6           0       -2.263341    1.153994   -0.488452
+      4          8           0        0.564938    1.378728   -0.318106
+      5          8           0        0.791950   -0.599220    0.635832
+      6          1           0       -1.590957   -0.867136   -0.083381
+      7          1           0       -1.650741    0.135337    1.330926
+      8          1           0       -2.031986    1.138951   -1.546691
+      9          1           0       -3.315558    0.923178   -0.365958
+     10          1           0       -2.088485    2.159628   -0.127489
+     11          1           0        1.712187   -0.372334    0.543444
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507017   0.000000
+     3  C    2.528592   1.523634   0.000000
+     4  O    1.187786   2.404433   2.842303   0.000000
+     5  O    1.332451   2.354386   3.697645   2.207670   0.000000
+     6  H    2.103903   1.085205   2.168214   3.122000   2.503456
+     7  H    2.101989   1.087431   2.173264   3.028953   2.643760
+     8  H    2.796031   2.162430   1.083337   2.882867   3.969792
+     9  H    3.459984   2.153074   1.084178   3.907437   4.493651
+    10  H    2.791414   2.163642   1.082667   2.772507   4.060887
+    11  H    1.862958   3.178380   4.381702   2.263772   0.952286
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734586   0.000000
+     8  H    2.521936   3.071362   0.000000
+     9  H    2.501864   2.504341   1.757341   0.000000
+    10  H    3.067699   2.533051   1.749031   1.758233   0.000000
+    11  H    3.398308   3.491008   4.546589   5.271013   4.615852
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566455   -0.102026    0.021817
+      2          6           0        0.690401    0.727104    0.084728
+      3          6           0        1.960627   -0.100783   -0.065570
+      4          8           0       -0.619607   -1.288537    0.036032
+      5          8           0       -1.658519    0.657059   -0.059497
+      6          1           0        0.618852    1.483886   -0.689759
+      7          1           0        0.672499    1.264301    1.030035
+      8          1           0        1.977456   -0.615175   -1.018847
+      9          1           0        2.833313    0.539974   -0.008210
+     10          1           0        2.032662   -0.849031    0.713600
+     11          1           0       -2.417214    0.082096   -0.084956
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4032875           3.8383696           2.9115835
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7630988255 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.72D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999949   -0.010058   -0.000224    0.000279 Ang=  -1.15 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846417616     A.U. after   12 cycles
+            NFock= 12  Conv=0.70D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000263512   -0.000133023   -0.001787763
+      2        6           0.000154252   -0.001584009   -0.000255230
+      3        6           0.000480275    0.000688397    0.000932025
+      4        8           0.000157651    0.000113579    0.000576698
+      5        8          -0.000360696    0.000636773    0.000843536
+      6        1          -0.000273795   -0.000061679    0.000387492
+      7        1          -0.000114128    0.000315498   -0.000572978
+      8        1          -0.000058778   -0.000006863   -0.000170057
+      9        1          -0.000204796   -0.000120832    0.000047302
+     10        1          -0.000003889    0.000105596    0.000015556
+     11        1          -0.000039607    0.000046562   -0.000016582
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001787763 RMS     0.000546292
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001153456 RMS     0.000345691
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.51D-03 R= 9.73D-01
+ TightC=F SS=  1.41D+00  RLast= 3.27D-01 DXNew= 2.7941D+00 9.8134D-01
+ Trust test= 9.73D-01 RLast= 3.27D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01593   0.02242   0.05360   0.05760
+     Eigenvalues ---    0.06333   0.06624   0.10314   0.12405   0.15714
+     Eigenvalues ---    0.16997   0.17758   0.18851   0.22940   0.26859
+     Eigenvalues ---    0.30356   0.37783   0.39416   0.42202   0.44669
+     Eigenvalues ---    0.46781   0.46791   0.48283   0.52955   0.57395
+     Eigenvalues ---    1.107431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.81609864D-05 EMin= 2.85276798D-03
+ Quartic linear search produced a step of  0.08338.
+ Iteration  1 RMS(Cart)=  0.00692956 RMS(Int)=  0.00007025
+ Iteration  2 RMS(Cart)=  0.00004019 RMS(Int)=  0.00005592
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005592
+ Iteration  1 RMS(Cart)=  0.00000104 RMS(Int)=  0.00000076
+ Iteration  2 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000085
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84785   0.00017  -0.00001   0.00056   0.00054   2.84839
+    R2        2.24459  -0.00007   0.00003  -0.00009  -0.00006   2.24453
+    R3        2.51797  -0.00043  -0.00009  -0.00053  -0.00062   2.51735
+    R4        2.87925  -0.00009   0.00002   0.00045   0.00047   2.87972
+    R5        2.05074  -0.00002  -0.00013  -0.00054  -0.00067   2.05007
+    R6        2.05495  -0.00054   0.00023  -0.00117  -0.00094   2.05401
+    R7        2.04721   0.00015   0.00001   0.00056   0.00057   2.04779
+    R8        2.04880   0.00023  -0.00008   0.00059   0.00051   2.04931
+    R9        2.04594   0.00010  -0.00009   0.00012   0.00003   2.04597
+   R10        1.79956  -0.00003  -0.00000  -0.00001  -0.00002   1.79955
+    A1        2.19742   0.00044  -0.00024   0.00190   0.00152   2.19894
+    A2        1.95267  -0.00041   0.00038  -0.00160  -0.00136   1.95130
+    A3        2.13310  -0.00003   0.00026  -0.00029  -0.00018   2.13292
+    A4        1.97385  -0.00053   0.00020  -0.00208  -0.00200   1.97185
+    A5        1.87433   0.00039  -0.00010   0.00785   0.00765   1.88198
+    A6        1.86957   0.00027  -0.00005  -0.00322  -0.00339   1.86618
+    A7        1.94281   0.00053   0.00542  -0.00093   0.00450   1.94730
+    A8        1.94755  -0.00052  -0.00537  -0.00097  -0.00635   1.94120
+    A9        1.84919  -0.00010   0.00004  -0.00032  -0.00017   1.84902
+   A10        1.93666   0.00010  -0.00017   0.00178   0.00161   1.93827
+   A11        1.92272  -0.00014   0.00006  -0.00080  -0.00075   1.92197
+   A12        1.93907   0.00006   0.00003  -0.00065  -0.00062   1.93845
+   A13        1.89091  -0.00002  -0.00006  -0.00078  -0.00084   1.89007
+   A14        1.87977  -0.00003   0.00001   0.00019   0.00020   1.87997
+   A15        1.89317   0.00003   0.00013   0.00026   0.00039   1.89356
+   A16        1.88667  -0.00010  -0.00001  -0.00022  -0.00023   1.88644
+    D1        0.17053  -0.00027   0.00829   0.00384   0.01212   0.18265
+    D2        2.32086   0.00035   0.01512   0.00691   0.02203   2.34288
+    D3       -1.98242   0.00055   0.01509   0.00872   0.02381  -1.95861
+    D4       -2.96706  -0.00115   0.00000   0.00000  -0.00000  -2.96706
+    D5       -0.81673  -0.00054   0.00683   0.00307   0.00990  -0.80682
+    D6        1.16319  -0.00034   0.00681   0.00488   0.01169   1.17487
+    D7       -3.12927   0.00043   0.00515   0.00216   0.00731  -3.12196
+    D8        0.01616  -0.00042  -0.00275  -0.00153  -0.00428   0.01188
+    D9        1.05278   0.00036   0.00313   0.00834   0.01147   1.06425
+   D10       -3.13641   0.00031   0.00299   0.00799   0.01097  -3.12544
+   D11       -1.03801   0.00030   0.00321   0.00736   0.01056  -1.02745
+   D12       -1.05921  -0.00017  -0.00062   0.00030  -0.00038  -1.05959
+   D13        1.03479  -0.00022  -0.00076  -0.00006  -0.00088   1.03391
+   D14        3.13319  -0.00023  -0.00054  -0.00069  -0.00128   3.13190
+   D15       -3.12113  -0.00005  -0.00096   0.00195   0.00106  -3.12007
+   D16       -1.02713  -0.00010  -0.00110   0.00160   0.00056  -1.02657
+   D17        1.07127  -0.00012  -0.00088   0.00097   0.00015   1.07141
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000536     0.000450     NO
+ RMS     Force            0.000221     0.000300     YES
+ Maximum Displacement     0.024048     0.001800     NO
+ RMS     Displacement     0.006928     0.001200     NO
+ Predicted change in Energy=-1.782714D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.066694    0.406975    0.147637
+      2          6           0       -1.411905    0.139270    0.266151
+      3          6           0       -2.262464    1.152910   -0.489689
+      4          8           0        0.564743    1.385481   -0.305381
+      5          8           0        0.792154   -0.600681    0.630222
+      6          1           0       -1.595120   -0.872359   -0.080170
+      7          1           0       -1.649456    0.139319    1.326810
+      8          1           0       -2.038720    1.135410   -1.549835
+      9          1           0       -3.315180    0.926951   -0.360207
+     10          1           0       -2.080355    2.158125   -0.131116
+     11          1           0        1.712109   -0.369701    0.545577
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507304   0.000000
+     3  C    2.527367   1.523880   0.000000
+     4  O    1.187752   2.405583   2.842739   0.000000
+     5  O    1.332123   2.353286   3.695941   2.207241   0.000000
+     6  H    2.109554   1.084850   2.171352   3.132663   2.505503
+     7  H    2.099347   1.086935   2.168598   3.019875   2.644673
+     8  H    2.800857   2.164024   1.083641   2.896416   3.972469
+     9  H    3.459097   2.152956   1.084451   3.907309   4.492750
+    10  H    2.784610   2.163429   1.082680   2.761140   4.054869
+    11  H    1.862518   3.177514   4.380338   2.263016   0.952278
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.733793   0.000000
+     8  H    2.527416   3.069009   0.000000
+     9  H    2.504904   2.498205   1.757276   0.000000
+    10  H    3.069509   2.527212   1.749413   1.758711   0.000000
+    11  H    3.403232   3.488488   4.552454   5.270236   4.607668
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566083   -0.102227    0.017946
+      2          6           0        0.690472    0.727450    0.086319
+      3          6           0        1.959847   -0.101591   -0.067267
+      4          8           0       -0.621107   -1.288541    0.037574
+      5          8           0       -1.657202    0.657943   -0.060492
+      6          1           0        0.622167    1.497109   -0.675165
+      7          1           0        0.673953    1.248719    1.039962
+      8          1           0        1.983580   -0.602920   -1.027676
+      9          1           0        2.833438    0.536871    0.005106
+     10          1           0        2.024452   -0.860514    0.702186
+     11          1           0       -2.416540    0.083723   -0.083062
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.3948547           3.8406122           2.9125448
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7721454277 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001614    0.000172    0.000328 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846434830     A.U. after   11 cycles
+            NFock= 11  Conv=0.54D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000108469   -0.000233687   -0.000443945
+      2        6          -0.000029323   -0.000155980   -0.000388240
+      3        6           0.000075746    0.000219442    0.000416337
+      4        8          -0.000117394   -0.000057576    0.000010599
+      5        8          -0.000017790    0.000235088    0.000482268
+      6        1           0.000035144   -0.000008615   -0.000029231
+      7        1           0.000021612    0.000019579   -0.000054790
+      8        1          -0.000015097   -0.000012273   -0.000004386
+      9        1          -0.000069093   -0.000001052   -0.000004630
+     10        1          -0.000005140    0.000003335    0.000019973
+     11        1           0.000012867   -0.000008263   -0.000003953
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000482268 RMS     0.000172669
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000537241 RMS     0.000130037
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.72D-05 DEPred=-1.78D-05 R= 9.66D-01
+ TightC=F SS=  1.41D+00  RLast= 4.49D-02 DXNew= 2.7941D+00 1.3479D-01
+ Trust test= 9.66D-01 RLast= 4.49D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01608   0.02241   0.05368   0.05759
+     Eigenvalues ---    0.06324   0.06628   0.10350   0.12380   0.15726
+     Eigenvalues ---    0.16996   0.17761   0.18847   0.22977   0.27471
+     Eigenvalues ---    0.30343   0.37841   0.39372   0.42143   0.44659
+     Eigenvalues ---    0.46597   0.46792   0.48289   0.53050   0.57425
+     Eigenvalues ---    1.106891000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.96847797D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.97963    0.02037
+ Iteration  1 RMS(Cart)=  0.00023953 RMS(Int)=  0.00000022
+ Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000021
+ Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000022
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84839  -0.00003  -0.00001  -0.00004  -0.00005   2.84834
+    R2        2.24453  -0.00010   0.00000  -0.00007  -0.00007   2.24446
+    R3        2.51735  -0.00000   0.00001  -0.00006  -0.00005   2.51730
+    R4        2.87972  -0.00007  -0.00001  -0.00022  -0.00023   2.87949
+    R5        2.05007   0.00001   0.00001   0.00004   0.00006   2.05013
+    R6        2.05401  -0.00006   0.00002  -0.00013  -0.00011   2.05390
+    R7        2.04779   0.00000  -0.00001   0.00001   0.00000   2.04779
+    R8        2.04931   0.00007  -0.00001   0.00015   0.00014   2.04945
+    R9        2.04597   0.00001  -0.00000   0.00004   0.00004   2.04601
+   R10        1.79955   0.00001   0.00000   0.00002   0.00002   1.79957
+    A1        2.19894  -0.00012  -0.00003  -0.00034  -0.00037   2.19857
+    A2        1.95130   0.00005   0.00003   0.00013   0.00016   1.95146
+    A3        2.13292   0.00007   0.00000   0.00021   0.00021   2.13313
+    A4        1.97185   0.00008   0.00004   0.00028   0.00032   1.97217
+    A5        1.88198  -0.00006  -0.00016  -0.00030  -0.00045   1.88153
+    A6        1.86618  -0.00002   0.00007  -0.00004   0.00003   1.86620
+    A7        1.94730   0.00020  -0.00009   0.00006  -0.00003   1.94727
+    A8        1.94120  -0.00024   0.00013  -0.00018  -0.00005   1.94115
+    A9        1.84902   0.00003   0.00000   0.00016   0.00017   1.84919
+   A10        1.93827   0.00000  -0.00003   0.00010   0.00007   1.93834
+   A11        1.92197   0.00002   0.00002   0.00006   0.00007   1.92204
+   A12        1.93845  -0.00001   0.00001  -0.00003  -0.00002   1.93843
+   A13        1.89007  -0.00002   0.00002  -0.00014  -0.00012   1.88995
+   A14        1.87997   0.00001  -0.00000   0.00011   0.00011   1.88008
+   A15        1.89356  -0.00001  -0.00001  -0.00010  -0.00011   1.89345
+   A16        1.88644   0.00002   0.00000   0.00008   0.00009   1.88652
+    D1        0.18265  -0.00023  -0.00025  -0.00007  -0.00032   0.18233
+    D2        2.34288   0.00003  -0.00045  -0.00002  -0.00047   2.34242
+    D3       -1.95861   0.00003  -0.00048   0.00001  -0.00048  -1.95908
+    D4       -2.96706  -0.00054   0.00000   0.00000  -0.00000  -2.96706
+    D5       -0.80682  -0.00027  -0.00020   0.00005  -0.00015  -0.80697
+    D6        1.17487  -0.00028  -0.00024   0.00008  -0.00016   1.17471
+    D7       -3.12196   0.00014  -0.00015  -0.00035  -0.00050  -3.12245
+    D8        0.01188  -0.00015   0.00009  -0.00028  -0.00020   0.01168
+    D9        1.06425   0.00009  -0.00023   0.00017  -0.00006   1.06418
+   D10       -3.12544   0.00009  -0.00022   0.00010  -0.00013  -3.12556
+   D11       -1.02745   0.00008  -0.00022  -0.00002  -0.00023  -1.02768
+   D12       -1.05959  -0.00003   0.00001   0.00031   0.00032  -1.05927
+   D13        1.03391  -0.00004   0.00002   0.00023   0.00025   1.03417
+   D14        3.13190  -0.00004   0.00003   0.00012   0.00015   3.13205
+   D15       -3.12007  -0.00004  -0.00002   0.00018   0.00016  -3.11992
+   D16       -1.02657  -0.00005  -0.00001   0.00011   0.00010  -1.02648
+   D17        1.07141  -0.00005  -0.00000  -0.00001  -0.00001   1.07141
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000117     0.000450     YES
+ RMS     Force            0.000037     0.000300     YES
+ Maximum Displacement     0.000711     0.001800     YES
+ RMS     Displacement     0.000240     0.001200     YES
+ Predicted change in Energy=-9.944586D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5073         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =   -0.0001              !
+ ! R3    R(1,5)                  1.3321         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5239         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0869         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0836         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0827         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.9898         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              111.8013         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.2072         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              112.9787         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              107.8295         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              106.9242         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.5722         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.2225         -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              105.9411         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0545         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1209         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.065          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.293          -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.7145         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.4931         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.085          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             10.465          -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)            134.2373         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -112.2199         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -169.9999         -DE/DX =   -0.0005              !
+ ! D5    D(5,1,2,6)            -46.2276         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)             67.3153         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -178.875          -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.6805         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             60.9769         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -179.0743         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -58.8685         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -60.7098         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.2389         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.4448         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.7671         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -58.8183         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.3875         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02750325 RMS(Int)=  0.02007180
+ Iteration  2 RMS(Cart)=  0.00081149 RMS(Int)=  0.02006605
+ Iteration  3 RMS(Cart)=  0.00000282 RMS(Int)=  0.02006605
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006605
+ Iteration  1 RMS(Cart)=  0.01567499 RMS(Int)=  0.01140656
+ Iteration  2 RMS(Cart)=  0.00893263 RMS(Int)=  0.01272844
+ Iteration  3 RMS(Cart)=  0.00508583 RMS(Int)=  0.01444331
+ Iteration  4 RMS(Cart)=  0.00289402 RMS(Int)=  0.01563008
+ Iteration  5 RMS(Cart)=  0.00164626 RMS(Int)=  0.01635740
+ Iteration  6 RMS(Cart)=  0.00093629 RMS(Int)=  0.01678552
+ Iteration  7 RMS(Cart)=  0.00053244 RMS(Int)=  0.01703327
+ Iteration  8 RMS(Cart)=  0.00030277 RMS(Int)=  0.01717546
+ Iteration  9 RMS(Cart)=  0.00017216 RMS(Int)=  0.01725673
+ Iteration 10 RMS(Cart)=  0.00009789 RMS(Int)=  0.01730307
+ Iteration 11 RMS(Cart)=  0.00005566 RMS(Int)=  0.01732946
+ Iteration 12 RMS(Cart)=  0.00003165 RMS(Int)=  0.01734448
+ Iteration 13 RMS(Cart)=  0.00001800 RMS(Int)=  0.01735302
+ Iteration 14 RMS(Cart)=  0.00001023 RMS(Int)=  0.01735788
+ Iteration 15 RMS(Cart)=  0.00000582 RMS(Int)=  0.01736065
+ Iteration 16 RMS(Cart)=  0.00000331 RMS(Int)=  0.01736222
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01736311
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01736362
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736391
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.063184    0.438959    0.210925
+      2          6           0       -1.416143    0.171115    0.319313
+      3          6           0       -2.255729    1.140505   -0.503980
+      4          8           0        0.564120    1.424139   -0.224036
+      5          8           0        0.784221   -0.625869    0.561052
+      6          1           0       -1.603304   -0.829403   -0.056167
+      7          1           0       -1.652760    0.142313    1.379764
+      8          1           0       -1.992061    1.089322   -1.553929
+      9          1           0       -3.308511    0.899200   -0.405414
+     10          1           0       -2.105365    2.161310   -0.175682
+     11          1           0        1.704848   -0.409891    0.448155
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507281   0.000000
+     3  C    2.525987   1.523953   0.000000
+     4  O    1.187732   2.405563   2.847870   0.000000
+     5  O    1.332795   2.352706   3.673645   2.206205   0.000000
+     6  H    2.111223   1.084920   2.122906   3.131191   2.474402
+     7  H    2.097295   1.086910   2.215502   3.021557   2.683146
+     8  H    2.785986   2.164214   1.083759   2.900824   3.888800
+     9  H    3.458327   2.153229   1.084571   3.912253   4.473293
+    10  H    2.796170   2.163544   1.082789   2.769821   4.081771
+    11  H    1.863299   3.177224   4.358492   2.262027   0.952337
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734524   0.000000
+     8  H    2.464940   3.101371   0.000000
+     9  H    2.453115   2.549755   1.757348   0.000000
+    10  H    3.034915   2.588554   1.749731   1.758765   0.000000
+    11  H    3.372566   3.527939   4.463532   5.251292   4.638747
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.567993   -0.101452    0.070321
+      2          6           0        0.695779    0.715284    0.158190
+      3          6           0        1.950941   -0.103587   -0.118305
+      4          8           0       -0.633236   -1.287328    0.058185
+      5          8           0       -1.640776    0.667904   -0.112896
+      6          1           0        0.640590    1.498514   -0.590513
+      7          1           0        0.677142    1.219292    1.120999
+      8          1           0        1.917513   -0.545590   -1.107269
+      9          1           0        2.830013    0.528762   -0.057800
+     10          1           0        2.056669   -0.907891    0.598877
+     11          1           0       -2.402199    0.100838   -0.187846
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2702111           3.8530989           2.9330588
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8204946545 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999983   -0.004933   -0.000937    0.002808 Ang=  -0.66 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844635958     A.U. after   12 cycles
+            NFock= 12  Conv=0.52D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000459592   -0.007464101   -0.016873047
+      2        6           0.000554828   -0.005481410   -0.004629761
+      3        6          -0.000743203    0.006564829    0.007695761
+      4        8          -0.000079853    0.002803982    0.005755169
+      5        8           0.000370125    0.002250325    0.005612469
+      6        1           0.004402662   -0.002475298    0.003710622
+      7        1          -0.004965586    0.003875207   -0.001396866
+      8        1           0.000792244   -0.000968835    0.000705875
+      9        1           0.000047560    0.000013572    0.000055262
+     10        1          -0.000822669    0.000761497   -0.000839031
+     11        1          -0.000015699    0.000120233    0.000203548
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016873047 RMS     0.004465250
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008339131 RMS     0.002724198
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01603   0.02242   0.05333   0.05788
+     Eigenvalues ---    0.06321   0.06631   0.10336   0.12433   0.15721
+     Eigenvalues ---    0.16997   0.17747   0.18867   0.22974   0.27455
+     Eigenvalues ---    0.30321   0.37827   0.39355   0.42142   0.44658
+     Eigenvalues ---    0.46583   0.46782   0.48274   0.53047   0.57425
+     Eigenvalues ---    1.106871000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.71518365D-03 EMin= 2.85246045D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04087351 RMS(Int)=  0.00195042
+ Iteration  2 RMS(Cart)=  0.00172201 RMS(Int)=  0.00055533
+ Iteration  3 RMS(Cart)=  0.00000193 RMS(Int)=  0.00055533
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055533
+ Iteration  1 RMS(Cart)=  0.00000403 RMS(Int)=  0.00000294
+ Iteration  2 RMS(Cart)=  0.00000229 RMS(Int)=  0.00000328
+ Iteration  3 RMS(Cart)=  0.00000130 RMS(Int)=  0.00000372
+ Iteration  4 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000403
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84835   0.00069   0.00000   0.00104   0.00104   2.84939
+    R2        2.24449   0.00018   0.00000  -0.00015  -0.00015   2.24434
+    R3        2.51862  -0.00017   0.00000  -0.00215  -0.00215   2.51646
+    R4        2.87985   0.00034   0.00000  -0.00055  -0.00055   2.87931
+    R5        2.05020   0.00024   0.00000  -0.00113  -0.00113   2.04907
+    R6        2.05396  -0.00038   0.00000   0.00044   0.00044   2.05441
+    R7        2.04801  -0.00045   0.00000   0.00050   0.00050   2.04851
+    R8        2.04954  -0.00004   0.00000   0.00059   0.00059   2.05013
+    R9        2.04617   0.00035   0.00000  -0.00054  -0.00054   2.04564
+   R10        1.79966  -0.00001   0.00000   0.00004   0.00004   1.79969
+    A1        2.19897  -0.00060   0.00000  -0.00356  -0.00496   2.19401
+    A2        1.94991   0.00111   0.00000   0.00723   0.00584   1.95575
+    A3        2.13026   0.00006   0.00000   0.00456   0.00317   2.13342
+    A4        1.97015  -0.00031   0.00000   0.00020  -0.00086   1.96929
+    A5        1.88420  -0.00386   0.00000   0.00134   0.00037   1.88458
+    A6        1.86349   0.00459   0.00000   0.00270   0.00146   1.86495
+    A7        1.88032   0.00753   0.00000   0.06256   0.06279   1.94311
+    A8        2.00866  -0.00768   0.00000  -0.06632  -0.06618   1.94248
+    A9        1.85009  -0.00032   0.00000   0.00252   0.00364   1.85372
+   A10        1.93832  -0.00239   0.00000  -0.00099  -0.00099   1.93733
+   A11        1.92214  -0.00006   0.00000   0.00054   0.00054   1.92268
+   A12        1.93841   0.00240   0.00000   0.00032   0.00032   1.93873
+   A13        1.88988   0.00078   0.00000  -0.00205  -0.00205   1.88783
+   A14        1.88018   0.00002   0.00000   0.00130   0.00130   1.88149
+   A15        1.89335  -0.00075   0.00000   0.00087   0.00087   1.89422
+   A16        1.88667  -0.00009   0.00000  -0.00017  -0.00017   1.88650
+    D1        0.25354  -0.00151   0.00000   0.09710   0.09699   0.35053
+    D2        2.32993   0.00510   0.00000   0.17581   0.17565   2.50558
+    D3       -1.97059   0.00514   0.00000   0.18065   0.18073  -1.78986
+    D4       -2.79253  -0.00834   0.00000   0.00000   0.00000  -2.79252
+    D5       -0.71614  -0.00173   0.00000   0.07872   0.07867  -0.63747
+    D6        1.26652  -0.00169   0.00000   0.08355   0.08375   1.35027
+    D7        3.11141   0.00343   0.00000   0.05640   0.05661  -3.11516
+    D8        0.06100  -0.00304   0.00000  -0.03575  -0.03596   0.02503
+    D9        1.03390   0.00029   0.00000   0.03709   0.03701   1.07090
+   D10        3.12730  -0.00032   0.00000   0.03424   0.03416  -3.12173
+   D11       -1.05808   0.00026   0.00000   0.03589   0.03581  -1.02227
+   D12       -1.04475   0.00029   0.00000  -0.00604  -0.00662  -1.05137
+   D13        1.04866  -0.00032   0.00000  -0.00889  -0.00947   1.03919
+   D14       -3.13672   0.00026   0.00000  -0.00724  -0.00782   3.13864
+   D15       -3.10404   0.00012   0.00000  -0.01250  -0.01183  -3.11587
+   D16       -1.01063  -0.00049   0.00000  -0.01535  -0.01468  -1.02532
+   D17        1.08718   0.00009   0.00000  -0.01370  -0.01303   1.07414
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004609     0.000450     NO
+ RMS     Force            0.001939     0.000300     NO
+ Maximum Displacement     0.151668     0.001800     NO
+ RMS     Displacement     0.040831     0.001200     NO
+ Predicted change in Energy=-1.499024D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.063663    0.424588    0.189003
+      2          6           0       -1.415889    0.154505    0.296398
+      3          6           0       -2.256359    1.137835   -0.508723
+      4          8           0        0.558433    1.451711   -0.143776
+      5          8           0        0.791641   -0.640891    0.517801
+      6          1           0       -1.593391   -0.867360   -0.019888
+      7          1           0       -1.667436    0.193105    1.353336
+      8          1           0       -2.019943    1.077108   -1.564907
+      9          1           0       -3.311268    0.916848   -0.385027
+     10          1           0       -2.078243    2.156198   -0.187744
+     11          1           0        1.711291   -0.401946    0.453528
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507830   0.000000
+     3  C    2.525479   1.523663   0.000000
+     4  O    1.187655   2.403008   2.855654   0.000000
+     5  O    1.331656   2.356876   3.675313   2.207047   0.000000
+     6  H    2.111537   1.084321   2.167785   3.166036   2.455356
+     7  H    2.099037   1.087145   2.169472   2.963095   2.727770
+     8  H    2.800606   2.163454   1.084023   2.967821   3.897974
+     9  H    3.458610   2.153594   1.084882   3.913932   4.480571
+    10  H    2.779959   2.163303   1.082504   2.729523   4.069121
+    11  H    1.862206   3.180186   4.363382   2.263162   0.952356
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736610   0.000000
+     8  H    2.519918   3.069506   0.000000
+     9  H    2.503562   2.499579   1.756508   0.000000
+    10  H    3.066783   2.529314   1.750546   1.759335   0.000000
+    11  H    3.370705   3.546764   4.492637   5.260085   4.616915
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.567282   -0.100691    0.040067
+      2          6           0        0.697764    0.709200    0.171543
+      3          6           0        1.952333   -0.100431   -0.131945
+      4          8           0       -0.637803   -1.285879    0.069726
+      5          8           0       -1.641064    0.671066   -0.117062
+      6          1           0        0.614653    1.568605   -0.484404
+      7          1           0        0.716785    1.101763    1.185159
+      8          1           0        1.940348   -0.467862   -1.151727
+      9          1           0        2.835454    0.516824   -0.005212
+     10          1           0        2.032791   -0.955507    0.526983
+     11          1           0       -2.405987    0.106211   -0.170094
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2757595           3.8416039           2.9314441
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7805288918 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.62D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999946   -0.010389   -0.000254    0.000719 Ang=  -1.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846109283     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000461923   -0.000592772   -0.002142381
+      2        6           0.000579369   -0.002064972   -0.000994995
+      3        6          -0.000601893    0.001199209    0.000913514
+      4        8           0.000476992    0.000555163    0.000457749
+      5        8           0.000007663    0.000491247    0.001399561
+      6        1          -0.000081257    0.000065268    0.000441390
+      7        1          -0.000223243    0.000326887   -0.000040849
+      8        1           0.000024791   -0.000008164    0.000007108
+      9        1           0.000262052    0.000042336    0.000030018
+     10        1           0.000005627   -0.000030543   -0.000049076
+     11        1           0.000011823    0.000016342   -0.000022039
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002142381 RMS     0.000712764
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001587804 RMS     0.000412356
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.50D-03 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 3.22D-01 DXNew= 2.7941D+00 9.6554D-01
+ Trust test= 9.83D-01 RLast= 3.22D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01645   0.02241   0.05373   0.05763
+     Eigenvalues ---    0.06326   0.06624   0.10346   0.12395   0.15726
+     Eigenvalues ---    0.16997   0.17746   0.18834   0.22977   0.27472
+     Eigenvalues ---    0.30343   0.37840   0.39371   0.42143   0.44662
+     Eigenvalues ---    0.46585   0.46791   0.48283   0.53051   0.57426
+     Eigenvalues ---    1.106951000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.19160453D-05 EMin= 2.85197821D-03
+ Quartic linear search produced a step of  0.09002.
+ Iteration  1 RMS(Cart)=  0.00673086 RMS(Int)=  0.00007014
+ Iteration  2 RMS(Cart)=  0.00003742 RMS(Int)=  0.00005807
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005807
+ Iteration  1 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000066
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84939   0.00014   0.00009   0.00009   0.00018   2.84957
+    R2        2.24434   0.00055  -0.00001   0.00039   0.00038   2.24472
+    R3        2.51646  -0.00006  -0.00019   0.00010  -0.00009   2.51637
+    R4        2.87931   0.00047  -0.00005   0.00149   0.00144   2.88074
+    R5        2.04907  -0.00018  -0.00010  -0.00083  -0.00093   2.04814
+    R6        2.05441   0.00002   0.00004   0.00019   0.00023   2.05464
+    R7        2.04851  -0.00000   0.00004   0.00022   0.00026   2.04877
+    R8        2.05013  -0.00026   0.00005  -0.00050  -0.00045   2.04968
+    R9        2.04564  -0.00004  -0.00005  -0.00026  -0.00030   2.04533
+   R10        1.79969   0.00002   0.00000   0.00004   0.00004   1.79973
+    A1        2.19401   0.00035  -0.00045   0.00162   0.00103   2.19504
+    A2        1.95575  -0.00012   0.00053  -0.00086  -0.00048   1.95527
+    A3        2.13342  -0.00024   0.00029  -0.00076  -0.00063   2.13280
+    A4        1.96929  -0.00016  -0.00008  -0.00052  -0.00072   1.96857
+    A5        1.88458   0.00014   0.00003   0.00593   0.00586   1.89044
+    A6        1.86495   0.00016   0.00013  -0.00363  -0.00363   1.86132
+    A7        1.94311   0.00071   0.00565  -0.00069   0.00498   1.94809
+    A8        1.94248  -0.00079  -0.00596  -0.00071  -0.00667   1.93580
+    A9        1.85372  -0.00005   0.00033  -0.00029   0.00015   1.85388
+   A10        1.93733  -0.00003  -0.00009   0.00103   0.00094   1.93827
+   A11        1.92268  -0.00006   0.00005  -0.00038  -0.00033   1.92234
+   A12        1.93873   0.00004   0.00003  -0.00113  -0.00110   1.93763
+   A13        1.88783   0.00005  -0.00018   0.00011  -0.00008   1.88775
+   A14        1.88149  -0.00001   0.00012   0.00002   0.00014   1.88163
+   A15        1.89422   0.00001   0.00008   0.00039   0.00047   1.89468
+   A16        1.88650  -0.00003  -0.00002  -0.00022  -0.00023   1.88627
+    D1        0.35053  -0.00044   0.00873   0.00292   0.01164   0.36217
+    D2        2.50558   0.00046   0.01581   0.00596   0.02176   2.52734
+    D3       -1.78986   0.00055   0.01627   0.00666   0.02294  -1.76693
+    D4       -2.79252  -0.00159   0.00000   0.00000   0.00000  -2.79252
+    D5       -0.63747  -0.00069   0.00708   0.00304   0.01012  -0.62735
+    D6        1.35027  -0.00060   0.00754   0.00375   0.01129   1.36157
+    D7       -3.11516   0.00054   0.00510   0.00036   0.00547  -3.10969
+    D8        0.02503  -0.00057  -0.00324  -0.00244  -0.00569   0.01934
+    D9        1.07090   0.00036   0.00333   0.00784   0.01116   1.08206
+   D10       -3.12173   0.00037   0.00307   0.00838   0.01144  -3.11028
+   D11       -1.02227   0.00037   0.00322   0.00788   0.01109  -1.01118
+   D12       -1.05137  -0.00022  -0.00060   0.00101   0.00035  -1.05102
+   D13        1.03919  -0.00022  -0.00085   0.00155   0.00064   1.03982
+   D14        3.13864  -0.00022  -0.00070   0.00104   0.00028   3.13893
+   D15       -3.11587  -0.00011  -0.00107   0.00229   0.00129  -3.11458
+   D16       -1.02532  -0.00011  -0.00132   0.00283   0.00157  -1.02374
+   D17        1.07414  -0.00011  -0.00117   0.00233   0.00122   1.07536
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000551     0.000450     NO
+ RMS     Force            0.000187     0.000300     YES
+ Maximum Displacement     0.025607     0.001800     NO
+ RMS     Displacement     0.006728     0.001200     NO
+ Predicted change in Energy=-1.632783D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.063716    0.424055    0.187318
+      2          6           0       -1.415548    0.150986    0.292439
+      3          6           0       -2.256556    1.137013   -0.510258
+      4          8           0        0.558332    1.456296   -0.130226
+      5          8           0        0.792707   -0.641736    0.512652
+      6          1           0       -1.595862   -0.871973   -0.016948
+      7          1           0       -1.666481    0.197327    1.349337
+      8          1           0       -2.027375    1.073567   -1.568018
+      9          1           0       -3.311438    0.921254   -0.379384
+     10          1           0       -2.071012    2.154670   -0.191800
+     11          1           0        1.712018   -0.399758    0.454887
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507925   0.000000
+     3  C    2.525586   1.524423   0.000000
+     4  O    1.187856   2.403889   2.858314   0.000000
+     5  O    1.331608   2.356542   3.675363   2.206799   0.000000
+     6  H    2.115564   1.083827   2.171612   3.173992   2.457386
+     7  H    2.096491   1.087267   2.165477   2.953626   2.729776
+     8  H    2.806373   2.164899   1.084161   2.983222   3.901834
+     9  H    3.458326   2.153847   1.084646   3.914521   4.481369
+    10  H    2.774135   2.163069   1.082343   2.721207   4.064115
+    11  H    1.862031   3.179839   4.363800   2.262362   0.952377
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736412   0.000000
+     8  H    2.525301   3.067410   0.000000
+     9  H    2.508032   2.493678   1.756379   0.000000
+    10  H    3.068699   2.523875   1.750618   1.759307   0.000000
+    11  H    3.374565   3.545533   4.499543   5.260816   4.610273
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566965   -0.100683    0.036425
+      2          6           0        0.698005    0.708646    0.173080
+      3          6           0        1.952888   -0.100709   -0.133643
+      4          8           0       -0.640113   -1.285778    0.071106
+      5          8           0       -1.640233    0.672291   -0.117806
+      6          1           0        0.616946    1.578243   -0.468723
+      7          1           0        0.718431    1.084794    1.193004
+      8          1           0        1.947554   -0.454187   -1.158548
+      9          1           0        2.836508    0.512166    0.007982
+     10          1           0        2.025524   -0.964744    0.514149
+     11          1           0       -2.405766    0.108097   -0.169442
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2699189           3.8399325           2.9306772
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7578835756 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.61D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999999   -0.001639    0.000171    0.000383 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846125228     A.U. after   11 cycles
+            NFock= 11  Conv=0.37D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000113563   -0.000424685   -0.000855984
+      2        6           0.000192798   -0.000541612   -0.000648557
+      3        6          -0.000311952    0.000530634    0.000536386
+      4        8           0.000022049    0.000114070   -0.000037250
+      5        8           0.000049531    0.000291263    0.000893644
+      6        1           0.000044313    0.000011243   -0.000007602
+      7        1          -0.000013721   -0.000008483    0.000061289
+      8        1           0.000014409   -0.000006367    0.000042885
+      9        1           0.000095738    0.000035538    0.000002871
+     10        1           0.000013190    0.000002913    0.000009515
+     11        1           0.000007209   -0.000004515    0.000002803
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000893644 RMS     0.000314475
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000945568 RMS     0.000224460
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.59D-05 DEPred=-1.63D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 4.40D-02 DXNew= 2.7941D+00 1.3205D-01
+ Trust test= 9.77D-01 RLast= 4.40D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00284   0.01692   0.02240   0.05376   0.05757
+     Eigenvalues ---    0.06323   0.06629   0.10370   0.12356   0.15697
+     Eigenvalues ---    0.16995   0.17739   0.18824   0.22991   0.27827
+     Eigenvalues ---    0.30358   0.37930   0.39363   0.42153   0.44669
+     Eigenvalues ---    0.46253   0.46785   0.48278   0.53027   0.57434
+     Eigenvalues ---    1.103491000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.76504808D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00598   -0.00598
+ Iteration  1 RMS(Cart)=  0.00041609 RMS(Int)=  0.00000017
+ Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000012
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000032
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84957  -0.00004   0.00000  -0.00016  -0.00016   2.84940
+    R2        2.24472   0.00012   0.00000   0.00010   0.00010   2.24483
+    R3        2.51637   0.00002  -0.00000  -0.00000  -0.00000   2.51637
+    R4        2.88074   0.00016   0.00001   0.00029   0.00030   2.88104
+    R5        2.04814  -0.00002  -0.00001   0.00002   0.00001   2.04815
+    R6        2.05464   0.00006   0.00000   0.00014   0.00015   2.05478
+    R7        2.04877  -0.00004   0.00000  -0.00007  -0.00007   2.04870
+    R8        2.04968  -0.00010  -0.00000  -0.00021  -0.00022   2.04947
+    R9        2.04533   0.00001  -0.00000   0.00001   0.00001   2.04534
+   R10        1.79973   0.00001   0.00000   0.00001   0.00001   1.79974
+    A1        2.19504  -0.00007   0.00001  -0.00024  -0.00023   2.19480
+    A2        1.95527   0.00008  -0.00000   0.00023   0.00023   1.95550
+    A3        2.13280  -0.00001  -0.00000   0.00001   0.00000   2.13280
+    A4        1.96857   0.00013  -0.00000   0.00040   0.00039   1.96896
+    A5        1.89044  -0.00009   0.00004  -0.00045  -0.00042   1.89002
+    A6        1.86132  -0.00002  -0.00002   0.00008   0.00006   1.86138
+    A7        1.94809   0.00035   0.00003  -0.00007  -0.00004   1.94804
+    A8        1.93580  -0.00039  -0.00004   0.00004  -0.00000   1.93580
+    A9        1.85388   0.00002   0.00000  -0.00001  -0.00001   1.85386
+   A10        1.93827  -0.00003   0.00001  -0.00018  -0.00018   1.93810
+   A11        1.92234   0.00002  -0.00000   0.00003   0.00003   1.92237
+   A12        1.93763  -0.00002  -0.00001  -0.00015  -0.00015   1.93747
+   A13        1.88775   0.00002  -0.00000   0.00022   0.00022   1.88796
+   A14        1.88163   0.00002   0.00000   0.00006   0.00006   1.88169
+   A15        1.89468   0.00000   0.00000   0.00003   0.00004   1.89472
+   A16        1.88627   0.00001  -0.00000  -0.00000  -0.00000   1.88627
+    D1        0.36217  -0.00039   0.00007  -0.00012  -0.00005   0.36212
+    D2        2.52734   0.00008   0.00013  -0.00028  -0.00015   2.52719
+    D3       -1.76693   0.00005   0.00014  -0.00047  -0.00033  -1.76726
+    D4       -2.79252  -0.00095   0.00000   0.00000  -0.00000  -2.79253
+    D5       -0.62735  -0.00048   0.00006  -0.00016  -0.00010  -0.62745
+    D6        1.36157  -0.00051   0.00007  -0.00035  -0.00028   1.36129
+    D7       -3.10969   0.00027   0.00003  -0.00010  -0.00007  -3.10976
+    D8        0.01934  -0.00027  -0.00003   0.00001  -0.00002   0.01932
+    D9        1.08206   0.00015   0.00007   0.00056   0.00062   1.08269
+   D10       -3.11028   0.00016   0.00007   0.00073   0.00080  -3.10948
+   D11       -1.01118   0.00016   0.00007   0.00070   0.00076  -1.01041
+   D12       -1.05102  -0.00009   0.00000   0.00091   0.00091  -1.05010
+   D13        1.03982  -0.00007   0.00000   0.00109   0.00109   1.04091
+   D14        3.13893  -0.00007   0.00000   0.00105   0.00105   3.13998
+   D15       -3.11458  -0.00008   0.00001   0.00095   0.00096  -3.11362
+   D16       -1.02374  -0.00006   0.00001   0.00113   0.00114  -1.02260
+   D17        1.07536  -0.00006   0.00001   0.00110   0.00110   1.07647
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000156     0.000450     YES
+ RMS     Force            0.000048     0.000300     YES
+ Maximum Displacement     0.001166     0.001800     YES
+ RMS     Displacement     0.000416     0.001200     YES
+ Predicted change in Energy=-1.410554D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5079         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3316         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5244         -DE/DX =    0.0002              !
+ ! R5    R(2,6)                  1.0838         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0873         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0842         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0823         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.7663         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.0289         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.2003         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.7906         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              108.314          -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              106.6457         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.6171         -DE/DX =    0.0003              !
+ ! A8    A(3,2,7)              110.9134         -DE/DX =   -0.0004              !
+ ! A9    A(6,2,7)              106.2194         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0548         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1421         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0179         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1599         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8093         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.5574         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0753         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             20.7507         -DE/DX =   -0.0004              !
+ ! D2    D(4,1,2,6)            144.8059         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)           -101.2374         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -159.9998         -DE/DX =   -0.0009              !
+ ! D5    D(5,1,2,6)            -35.9446         -DE/DX =   -0.0005              !
+ ! D6    D(5,1,2,7)             78.0121         -DE/DX =   -0.0005              !
+ ! D7    D(2,1,5,11)          -178.1721         -DE/DX =    0.0003              !
+ ! D8    D(4,1,5,11)             1.1082         -DE/DX =   -0.0003              !
+ ! D9    D(1,2,3,8)             61.9977         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.206          -DE/DX =    0.0002              !
+ ! D11   D(1,2,3,10)           -57.9362         -DE/DX =    0.0002              !
+ ! D12   D(6,2,3,8)            -60.219          -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             59.5774         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)           179.8472         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.4523         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.656          -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.6138         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02755068 RMS(Int)=  0.02007061
+ Iteration  2 RMS(Cart)=  0.00080337 RMS(Int)=  0.02006489
+ Iteration  3 RMS(Cart)=  0.00000278 RMS(Int)=  0.02006489
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006489
+ Iteration  1 RMS(Cart)=  0.01572658 RMS(Int)=  0.01140417
+ Iteration  2 RMS(Cart)=  0.00896900 RMS(Int)=  0.01272564
+ Iteration  3 RMS(Cart)=  0.00510812 RMS(Int)=  0.01443986
+ Iteration  4 RMS(Cart)=  0.00290687 RMS(Int)=  0.01562592
+ Iteration  5 RMS(Cart)=  0.00165343 RMS(Int)=  0.01635263
+ Iteration  6 RMS(Cart)=  0.00094022 RMS(Int)=  0.01678028
+ Iteration  7 RMS(Cart)=  0.00053457 RMS(Int)=  0.01702769
+ Iteration  8 RMS(Cart)=  0.00030391 RMS(Int)=  0.01716965
+ Iteration  9 RMS(Cart)=  0.00017277 RMS(Int)=  0.01725077
+ Iteration 10 RMS(Cart)=  0.00009821 RMS(Int)=  0.01729701
+ Iteration 11 RMS(Cart)=  0.00005583 RMS(Int)=  0.01732334
+ Iteration 12 RMS(Cart)=  0.00003174 RMS(Int)=  0.01733832
+ Iteration 13 RMS(Cart)=  0.00001804 RMS(Int)=  0.01734684
+ Iteration 14 RMS(Cart)=  0.00001025 RMS(Int)=  0.01735168
+ Iteration 15 RMS(Cart)=  0.00000583 RMS(Int)=  0.01735444
+ Iteration 16 RMS(Cart)=  0.00000331 RMS(Int)=  0.01735600
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01735689
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01735740
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01735769
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059224    0.449860    0.252060
+      2          6           0       -1.421497    0.180948    0.345564
+      3          6           0       -2.246304    1.123686   -0.523846
+      4          8           0        0.559569    1.485380   -0.045472
+      5          8           0        0.779185   -0.655455    0.439031
+      6          1           0       -1.608593   -0.831266    0.006144
+      7          1           0       -1.672658    0.198677    1.403388
+      8          1           0       -1.976384    1.025366   -1.569346
+      9          1           0       -3.302047    0.896085   -0.424268
+     10          1           0       -2.087732    2.155130   -0.236404
+     11          1           0        1.699737   -0.426711    0.353148
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507843   0.000000
+     3  C    2.524189   1.524774   0.000000
+     4  O    1.187928   2.403970   2.869248   0.000000
+     5  O    1.332300   2.356121   3.639513   2.205936   0.000000
+     6  H    2.117397   1.083876   2.123535   3.173395   2.433061
+     7  H    2.094771   1.087377   2.213356   2.955949   2.769668
+     8  H    2.791492   2.165138   1.084248   2.994138   3.801566
+     9  H    3.457554   2.154189   1.084579   3.924644   4.450732
+    10  H    2.784953   2.163319   1.082425   2.737374   4.071217
+    11  H    1.862761   3.179844   4.329444   2.261631   0.952427
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.737003   0.000000
+     8  H    2.462625   3.100454   0.000000
+     9  H    2.456986   2.545901   1.756502   0.000000
+    10  H    3.034298   2.586293   1.750857   1.759275   0.000000
+    11  H    3.350989   3.587083   4.395268   5.231826   4.621514
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570382   -0.099536    0.087491
+      2          6           0        0.707051    0.685810    0.245563
+      3          6           0        1.939207   -0.103216   -0.183582
+      4          8           0       -0.661851   -1.283937    0.086572
+      5          8           0       -1.612697    0.690358   -0.166816
+      6          1           0        0.645963    1.569762   -0.378684
+      7          1           0        0.727048    1.039804    1.273511
+      8          1           0        1.874878   -0.388142   -1.227743
+      9          1           0        2.832365    0.497705   -0.051397
+     10          1           0        2.043408   -1.008287    0.400912
+     11          1           0       -2.382538    0.139443   -0.271477
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0724169           3.8573469           2.9627481
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8106539686 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999963   -0.006985   -0.000842    0.004921 Ang=  -0.98 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522773.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844208080     A.U. after   12 cycles
+            NFock= 12  Conv=0.51D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000117946   -0.005220088   -0.017964843
+      2        6           0.000783467   -0.006960951   -0.003909234
+      3        6          -0.000793213    0.007030318    0.007425811
+      4        8           0.000017457    0.001990113    0.006127893
+      5        8           0.000640413    0.001628571    0.006068684
+      6        1           0.004167727   -0.002373990    0.003860112
+      7        1          -0.005059846    0.004009738   -0.001735003
+      8        1           0.000773208   -0.000948574    0.000758772
+      9        1           0.000112030    0.000009430    0.000062463
+     10        1          -0.000788568    0.000773742   -0.000813409
+     11        1           0.000029379    0.000061691    0.000118754
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017964843 RMS     0.004564479
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008512818 RMS     0.002768437
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00284   0.01687   0.02241   0.05344   0.05781
+     Eigenvalues ---    0.06321   0.06632   0.10360   0.12404   0.15691
+     Eigenvalues ---    0.16997   0.17725   0.18844   0.22993   0.27814
+     Eigenvalues ---    0.30337   0.37926   0.39345   0.42152   0.44668
+     Eigenvalues ---    0.46231   0.46779   0.48265   0.53024   0.57434
+     Eigenvalues ---    1.103471000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73212723D-03 EMin= 2.83613764D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04081600 RMS(Int)=  0.00187361
+ Iteration  2 RMS(Cart)=  0.00165538 RMS(Int)=  0.00053866
+ Iteration  3 RMS(Cart)=  0.00000180 RMS(Int)=  0.00053866
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00053866
+ Iteration  1 RMS(Cart)=  0.00000348 RMS(Int)=  0.00000253
+ Iteration  2 RMS(Cart)=  0.00000198 RMS(Int)=  0.00000283
+ Iteration  3 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000321
+ Iteration  4 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000347
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84941   0.00087   0.00000   0.00061   0.00061   2.85002
+    R2        2.24486   0.00021   0.00000   0.00111   0.00111   2.24597
+    R3        2.51768  -0.00017   0.00000  -0.00227  -0.00227   2.51541
+    R4        2.88140   0.00038   0.00000   0.00363   0.00363   2.88504
+    R5        2.04823   0.00029   0.00000  -0.00121  -0.00121   2.04702
+    R6        2.05484  -0.00045   0.00000   0.00135   0.00135   2.05619
+    R7        2.04893  -0.00045   0.00000  -0.00013  -0.00013   2.04880
+    R8        2.04956  -0.00011   0.00000  -0.00165  -0.00165   2.04791
+    R9        2.04549   0.00041   0.00000  -0.00049  -0.00049   2.04499
+   R10        1.79983   0.00003   0.00000   0.00003   0.00003   1.79985
+    A1        2.19519  -0.00084   0.00000  -0.00508  -0.00641   2.18879
+    A2        1.95412   0.00151   0.00000   0.00975   0.00842   1.96254
+    A3        2.13026  -0.00012   0.00000   0.00292   0.00159   2.13185
+    A4        1.96664  -0.00079   0.00000  -0.00057  -0.00158   1.96505
+    A5        1.89299  -0.00360   0.00000   0.00077  -0.00012   1.89287
+    A6        1.85901   0.00481   0.00000   0.00420   0.00296   1.86197
+    A7        1.88123   0.00764   0.00000   0.06106   0.06132   1.94254
+    A8        2.00388  -0.00779   0.00000  -0.06763  -0.06748   1.93639
+    A9        1.85459  -0.00033   0.00000   0.00442   0.00553   1.86011
+   A10        1.93808  -0.00237   0.00000  -0.00235  -0.00236   1.93572
+   A11        1.92246  -0.00009   0.00000   0.00048   0.00048   1.92293
+   A12        1.93746   0.00233   0.00000  -0.00140  -0.00140   1.93605
+   A13        1.88791   0.00078   0.00000   0.00003   0.00003   1.88795
+   A14        1.88179   0.00005   0.00000   0.00203   0.00203   1.88382
+   A15        1.89462  -0.00072   0.00000   0.00136   0.00136   1.89597
+   A16        1.88641  -0.00005   0.00000  -0.00080  -0.00080   1.88561
+    D1        0.43347  -0.00162   0.00000   0.09487   0.09476   0.52823
+    D2        2.51468   0.00502   0.00000   0.17117   0.17100   2.68568
+    D3       -1.77870   0.00533   0.00000   0.17874   0.17882  -1.59988
+    D4       -2.61800  -0.00851   0.00000   0.00000   0.00000  -2.61799
+    D5       -0.53679  -0.00187   0.00000   0.07630   0.07625  -0.46054
+    D6        1.45301  -0.00156   0.00000   0.08387   0.08407   1.53708
+    D7        3.12404   0.00338   0.00000   0.05054   0.05074  -3.10840
+    D8        0.06871  -0.00316   0.00000  -0.03977  -0.03998   0.02874
+    D9        1.05258   0.00035   0.00000   0.03731   0.03721   1.08979
+   D10       -3.13960  -0.00025   0.00000   0.03615   0.03604  -3.10356
+   D11       -1.04062   0.00032   0.00000   0.03725   0.03715  -1.00348
+   D12       -1.03544   0.00024   0.00000  -0.00380  -0.00437  -1.03981
+   D13        1.05556  -0.00036   0.00000  -0.00497  -0.00553   1.05003
+   D14       -3.12864   0.00020   0.00000  -0.00386  -0.00443  -3.13307
+   D15       -3.09812   0.00010   0.00000  -0.01054  -0.00987  -3.10799
+   D16       -1.00712  -0.00050   0.00000  -0.01170  -0.01103  -1.01815
+   D17        1.09186   0.00006   0.00000  -0.01059  -0.00993   1.08193
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004788     0.000450     NO
+ RMS     Force            0.001962     0.000300     NO
+ Maximum Displacement     0.156969     0.001800     NO
+ RMS     Displacement     0.040767     0.001200     NO
+ Predicted change in Energy=-1.504152D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059273    0.436297    0.230833
+      2          6           0       -1.421130    0.163782    0.324124
+      3          6           0       -2.248677    1.121678   -0.529342
+      4          8           0        0.552808    1.500086    0.037593
+      5          8           0        0.789981   -0.663933    0.396331
+      6          1           0       -1.598390   -0.867153    0.042782
+      7          1           0       -1.688823    0.249119    1.375313
+      8          1           0       -2.005409    1.012235   -1.580194
+      9          1           0       -3.305328    0.916323   -0.403882
+     10          1           0       -2.060649    2.149873   -0.249095
+     11          1           0        1.708844   -0.416608    0.355539
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508165   0.000000
+     3  C    2.524727   1.526696   0.000000
+     4  O    1.188514   2.400884   2.883214   0.000000
+     5  O    1.331100   2.362062   3.643997   2.206337   0.000000
+     6  H    2.117119   1.083236   2.169250   3.198672   2.422934
+     7  H    2.097787   1.088090   2.168526   2.894706   2.817186
+     8  H    2.806144   2.165106   1.084180   3.065894   3.811876
+     9  H    3.457431   2.155577   1.083708   3.926944   4.461962
+    10  H    2.767806   2.163821   1.082164   2.708241   4.057114
+    11  H    1.861204   3.183485   4.337200   2.260802   0.952440
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740656   0.000000
+     8  H    2.516310   3.068810   0.000000
+     9  H    2.508771   2.494752   1.755761   0.000000
+    10  H    3.066158   2.527810   1.751884   1.759213   0.000000
+    11  H    3.352403   3.609331   4.425419   5.243600   4.600161
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568751   -0.098042    0.058003
+      2          6           0        0.709372    0.676809    0.259427
+      3          6           0        1.943084   -0.098174   -0.196816
+      4          8           0       -0.669709   -1.281658    0.095764
+      5          8           0       -1.613434    0.695002   -0.169039
+      6          1           0        0.623180    1.622052   -0.262577
+      7          1           0        0.768109    0.912180    1.320130
+      8          1           0        1.899800   -0.303057   -1.260581
+      9          1           0        2.839993    0.477254    0.000311
+     10          1           0        2.018649   -1.044816    0.322064
+     11          1           0       -2.386817    0.146082   -0.256830
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0809422           3.8373847           2.9583106
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7082746134 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.52D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999937   -0.011128   -0.000211    0.001073 Ang=  -1.28 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845681909     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000310476    0.000822273   -0.002528647
+      2        6          -0.000100009   -0.001961584   -0.000751148
+      3        6           0.000904130    0.000838966    0.001580968
+      4        8          -0.000084740   -0.000330132    0.000612904
+      5        8          -0.000263574    0.000326281    0.001631167
+      6        1          -0.000145596   -0.000022752    0.000379122
+      7        1          -0.000091010    0.000354450   -0.000676532
+      8        1          -0.000100474    0.000009696   -0.000187491
+      9        1          -0.000427973   -0.000118085    0.000036457
+     10        1          -0.000041865    0.000076421   -0.000016327
+     11        1           0.000040634    0.000004468   -0.000080473
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002528647 RMS     0.000777617
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001718215 RMS     0.000459195
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.50D-03 R= 9.80D-01
+ TightC=F SS=  1.41D+00  RLast= 3.17D-01 DXNew= 2.7941D+00 9.4970D-01
+ Trust test= 9.80D-01 RLast= 3.17D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00284   0.01735   0.02240   0.05381   0.05774
+     Eigenvalues ---    0.06339   0.06633   0.10354   0.12329   0.15700
+     Eigenvalues ---    0.16992   0.17752   0.18820   0.22982   0.27832
+     Eigenvalues ---    0.30357   0.37919   0.39341   0.42157   0.44667
+     Eigenvalues ---    0.46315   0.46785   0.48274   0.53028   0.57437
+     Eigenvalues ---    1.103641000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.37039035D-05 EMin= 2.83762727D-03
+ Quartic linear search produced a step of  0.08198.
+ Iteration  1 RMS(Cart)=  0.00584331 RMS(Int)=  0.00005854
+ Iteration  2 RMS(Cart)=  0.00002808 RMS(Int)=  0.00005105
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005105
+ Iteration  1 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000071
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85002   0.00017   0.00005   0.00058   0.00063   2.85065
+    R2        2.24597  -0.00043   0.00009  -0.00046  -0.00037   2.24560
+    R3        2.51541  -0.00020  -0.00019  -0.00014  -0.00033   2.51509
+    R4        2.88504  -0.00046   0.00030  -0.00089  -0.00059   2.88445
+    R5        2.04702  -0.00005  -0.00010  -0.00057  -0.00067   2.04635
+    R6        2.05619  -0.00060   0.00011  -0.00125  -0.00114   2.05506
+    R7        2.04880   0.00016  -0.00001   0.00052   0.00051   2.04931
+    R8        2.04791   0.00044  -0.00013   0.00108   0.00095   2.04886
+    R9        2.04499   0.00006  -0.00004   0.00011   0.00006   2.04506
+   R10        1.79985   0.00004   0.00000   0.00011   0.00012   1.79997
+    A1        2.18879   0.00028  -0.00053   0.00135   0.00070   2.18949
+    A2        1.96254  -0.00038   0.00069  -0.00162  -0.00105   1.96149
+    A3        2.13185   0.00009   0.00013   0.00026   0.00027   2.13212
+    A4        1.96505  -0.00043  -0.00013  -0.00082  -0.00105   1.96400
+    A5        1.89287   0.00025  -0.00001   0.00552   0.00543   1.89829
+    A6        1.86197   0.00026   0.00024  -0.00327  -0.00316   1.85882
+    A7        1.94254   0.00082   0.00503  -0.00019   0.00486   1.94740
+    A8        1.93639  -0.00084  -0.00553  -0.00127  -0.00681   1.92958
+    A9        1.86011  -0.00005   0.00045   0.00008   0.00064   1.86076
+   A10        1.93572   0.00016  -0.00019   0.00242   0.00223   1.93795
+   A11        1.92293  -0.00008   0.00004  -0.00040  -0.00036   1.92258
+   A12        1.93605   0.00008  -0.00012  -0.00046  -0.00058   1.93547
+   A13        1.88795  -0.00008   0.00000  -0.00119  -0.00119   1.88676
+   A14        1.88382  -0.00007   0.00017  -0.00015   0.00002   1.88383
+   A15        1.89597  -0.00002   0.00011  -0.00029  -0.00017   1.89580
+   A16        1.88561  -0.00001  -0.00007   0.00033   0.00027   1.88587
+    D1        0.52823  -0.00056   0.00777   0.00198   0.00974   0.53797
+    D2        2.68568   0.00038   0.01402   0.00518   0.01919   2.70487
+    D3       -1.59988   0.00058   0.01466   0.00628   0.02094  -1.57894
+    D4       -2.61799  -0.00172   0.00000   0.00000   0.00000  -2.61799
+    D5       -0.46054  -0.00078   0.00625   0.00319   0.00945  -0.45110
+    D6        1.53708  -0.00058   0.00689   0.00430   0.01120   1.54828
+    D7       -3.10840   0.00049   0.00416  -0.00207   0.00211  -3.10629
+    D8        0.02874  -0.00062  -0.00328  -0.00397  -0.00726   0.02147
+    D9        1.08979   0.00044   0.00305   0.00684   0.00988   1.09967
+   D10       -3.10356   0.00038   0.00295   0.00665   0.00960  -3.09396
+   D11       -1.00348   0.00036   0.00305   0.00573   0.00877  -0.99471
+   D12       -1.03981  -0.00018  -0.00036   0.00039  -0.00002  -1.03983
+   D13        1.05003  -0.00024  -0.00045   0.00020  -0.00031   1.04972
+   D14       -3.13307  -0.00026  -0.00036  -0.00072  -0.00114  -3.13421
+   D15       -3.10799  -0.00011  -0.00081   0.00123   0.00049  -3.10751
+   D16       -1.01815  -0.00016  -0.00090   0.00104   0.00020  -1.01795
+   D17        1.08193  -0.00018  -0.00081   0.00012  -0.00063   1.08130
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000603     0.000450     NO
+ RMS     Force            0.000230     0.000300     YES
+ Maximum Displacement     0.023195     0.001800     NO
+ RMS     Displacement     0.005842     0.001200     NO
+ Predicted change in Energy=-1.559511D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059414    0.436434    0.229722
+      2          6           0       -1.420873    0.160732    0.320837
+      3          6           0       -2.247997    1.120465   -0.530412
+      4          8           0        0.552061    1.502760    0.049867
+      5          8           0        0.790814   -0.663564    0.392279
+      6          1           0       -1.600561   -0.871193    0.046097
+      7          1           0       -1.688424    0.254071    1.370759
+      8          1           0       -2.011693    1.009639   -1.582985
+      9          1           0       -3.305341    0.919469   -0.399523
+     10          1           0       -2.054530    2.148139   -0.251827
+     11          1           0        1.709630   -0.415252    0.355187
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508497   0.000000
+     3  C    2.523855   1.526383   0.000000
+     4  O    1.188318   2.401444   2.884995   0.000000
+     5  O    1.330927   2.361382   3.642593   2.206175   0.000000
+     6  H    2.121114   1.082884   2.172150   3.204598   2.425206
+     7  H    2.095271   1.087489   2.162917   2.885092   2.818882
+     8  H    2.811397   2.166622   1.084450   3.079320   3.815144
+     9  H    3.457000   2.155417   1.084209   3.927051   4.462223
+    10  H    2.762351   2.163158   1.082198   2.702193   4.051731
+    11  H    1.861270   3.183236   4.336534   2.260965   0.952501
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740307   0.000000
+     8  H    2.521996   3.065940   0.000000
+     9  H    2.512234   2.488187   1.755630   0.000000
+    10  H    3.067769   2.520776   1.752141   1.759538   0.000000
+    11  H    3.355709   3.609176   4.431148   5.244141   4.594382
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568471   -0.098389    0.055012
+      2          6           0        0.709714    0.675852    0.260824
+      3          6           0        1.942643   -0.098073   -0.198275
+      4          8           0       -0.671900   -1.281468    0.096578
+      5          8           0       -1.612098    0.696567   -0.169157
+      6          1           0        0.625541    1.628511   -0.247106
+      7          1           0        0.770410    0.894805    1.324313
+      8          1           0        1.906387   -0.290901   -1.264828
+      9          1           0        2.840845    0.472092    0.010659
+     10          1           0        2.011914   -1.050723    0.310460
+     11          1           0       -2.386427    0.149082   -0.258227
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0758441           3.8377307           2.9588411
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7143960539 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001582    0.000132    0.000432 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845697147     A.U. after   11 cycles
+            NFock= 11  Conv=0.70D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000042364    0.000109845   -0.001198261
+      2        6           0.000010429   -0.000649948   -0.000621491
+      3        6           0.000200621    0.000568753    0.000853881
+      4        8          -0.000130413   -0.000107775   -0.000000312
+      5        8           0.000021704    0.000142060    0.001104011
+      6        1           0.000030153   -0.000026197   -0.000025892
+      7        1          -0.000004777    0.000002224   -0.000092090
+      8        1          -0.000017911   -0.000018367   -0.000027835
+      9        1          -0.000121528   -0.000013576   -0.000000380
+     10        1          -0.000022758   -0.000005140    0.000013381
+     11        1          -0.000007884   -0.000001879   -0.000005012
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001198261 RMS     0.000375274
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001118184 RMS     0.000263808
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.52D-05 DEPred=-1.56D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 3.96D-02 DXNew= 2.7941D+00 1.1871D-01
+ Trust test= 9.77D-01 RLast= 3.96D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00284   0.01844   0.02237   0.05379   0.05772
+     Eigenvalues ---    0.06323   0.06634   0.10356   0.12246   0.15665
+     Eigenvalues ---    0.16979   0.17758   0.18808   0.22949   0.27987
+     Eigenvalues ---    0.30329   0.37858   0.39243   0.42010   0.44636
+     Eigenvalues ---    0.45557   0.46784   0.48276   0.53130   0.57440
+     Eigenvalues ---    1.099831000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.81678891D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.96829    0.03171
+ Iteration  1 RMS(Cart)=  0.00033102 RMS(Int)=  0.00000029
+ Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000028
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000032
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85065  -0.00004  -0.00002  -0.00002  -0.00004   2.85060
+    R2        2.24560  -0.00015   0.00001  -0.00013  -0.00012   2.24547
+    R3        2.51509   0.00003   0.00001   0.00002   0.00003   2.51512
+    R4        2.88445  -0.00015   0.00002  -0.00039  -0.00037   2.88408
+    R5        2.04635   0.00003   0.00002   0.00006   0.00008   2.04644
+    R6        2.05506  -0.00009   0.00004  -0.00024  -0.00020   2.05485
+    R7        2.04931   0.00002  -0.00002   0.00006   0.00004   2.04936
+    R8        2.04886   0.00012  -0.00003   0.00029   0.00026   2.04912
+    R9        2.04506  -0.00001  -0.00000   0.00000   0.00000   2.04506
+   R10        1.79997  -0.00001  -0.00000  -0.00001  -0.00002   1.79995
+    A1        2.18949  -0.00008  -0.00002  -0.00023  -0.00025   2.18924
+    A2        1.96149  -0.00001   0.00003  -0.00002   0.00002   1.96151
+    A3        2.13212   0.00008  -0.00001   0.00024   0.00024   2.13235
+    A4        1.96400  -0.00004   0.00003  -0.00021  -0.00018   1.96382
+    A5        1.89829  -0.00004  -0.00017  -0.00021  -0.00039   1.89791
+    A6        1.85882   0.00006   0.00010   0.00033   0.00043   1.85925
+    A7        1.94740   0.00046  -0.00015   0.00019   0.00004   1.94744
+    A8        1.92958  -0.00045   0.00022  -0.00025  -0.00003   1.92955
+    A9        1.86076   0.00001  -0.00002   0.00018   0.00015   1.86091
+   A10        1.93795   0.00001  -0.00007   0.00015   0.00008   1.93803
+   A11        1.92258   0.00002   0.00001   0.00006   0.00007   1.92265
+   A12        1.93547   0.00000   0.00002   0.00009   0.00011   1.93558
+   A13        1.88676  -0.00002   0.00004  -0.00025  -0.00021   1.88655
+   A14        1.88383   0.00001  -0.00000   0.00013   0.00013   1.88396
+   A15        1.89580  -0.00002   0.00001  -0.00020  -0.00019   1.89561
+   A16        1.88587  -0.00000  -0.00001   0.00007   0.00006   1.88593
+    D1        0.53797  -0.00047  -0.00031  -0.00007  -0.00038   0.53759
+    D2        2.70487   0.00006  -0.00061  -0.00013  -0.00074   2.70413
+    D3       -1.57894   0.00008  -0.00066   0.00014  -0.00052  -1.57946
+    D4       -2.61799  -0.00112  -0.00000   0.00000  -0.00000  -2.61799
+    D5       -0.45110  -0.00059  -0.00030  -0.00006  -0.00036  -0.45146
+    D6        1.54828  -0.00057  -0.00036   0.00021  -0.00015   1.54814
+    D7       -3.10629   0.00031  -0.00007  -0.00031  -0.00038  -3.10667
+    D8        0.02147  -0.00032   0.00023  -0.00025  -0.00002   0.02145
+    D9        1.09967   0.00019  -0.00031  -0.00002  -0.00033   1.09934
+   D10       -3.09396   0.00017  -0.00030  -0.00019  -0.00049  -3.09445
+   D11       -0.99471   0.00017  -0.00028  -0.00034  -0.00062  -0.99532
+   D12       -1.03983  -0.00008   0.00000   0.00028   0.00028  -1.03955
+   D13        1.04972  -0.00009   0.00001   0.00011   0.00012   1.04984
+   D14       -3.13421  -0.00009   0.00004  -0.00004  -0.00001  -3.13421
+   D15       -3.10751  -0.00008  -0.00002   0.00010   0.00008  -3.10742
+   D16       -1.01795  -0.00009  -0.00001  -0.00007  -0.00008  -1.01803
+   D17        1.08130  -0.00010   0.00002  -0.00022  -0.00020   1.08110
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000154     0.000450     YES
+ RMS     Force            0.000048     0.000300     YES
+ Maximum Displacement     0.001035     0.001800     YES
+ RMS     Displacement     0.000331     0.001200     YES
+ Predicted change in Energy=-1.442691D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5085         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1883         -DE/DX =   -0.0002              !
+ ! R3    R(1,5)                  1.3309         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5264         -DE/DX =   -0.0002              !
+ ! R5    R(2,6)                  1.0829         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0875         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0844         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0822         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.4483         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.3853         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1612         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              112.5289         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              108.7641         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.5023         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.5778         -DE/DX =    0.0005              !
+ ! A8    A(3,2,7)              110.5571         -DE/DX =   -0.0005              !
+ ! A9    A(6,2,7)              106.6135         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0365         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1555         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.8944         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1033         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9357         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.6212         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0526         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             30.8236         -DE/DX =   -0.0005              !
+ ! D2    D(4,1,2,6)            154.9775         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)            -90.4665         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)           -149.9998         -DE/DX =   -0.0011              !
+ ! D5    D(5,1,2,6)            -25.8459         -DE/DX =   -0.0006              !
+ ! D6    D(5,1,2,7)             88.7101         -DE/DX =   -0.0006              !
+ ! D7    D(2,1,5,11)          -177.9775         -DE/DX =    0.0003              !
+ ! D8    D(4,1,5,11)             1.2302         -DE/DX =   -0.0003              !
+ ! D9    D(1,2,3,8)             63.0064         -DE/DX =    0.0002              !
+ ! D10   D(1,2,3,9)           -177.271          -DE/DX =    0.0002              !
+ ! D11   D(1,2,3,10)           -56.9925         -DE/DX =    0.0002              !
+ ! D12   D(6,2,3,8)            -59.5779         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             60.1447         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.5769         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.0469         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.3243         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.9541         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02762395 RMS(Int)=  0.02006913
+ Iteration  2 RMS(Cart)=  0.00079022 RMS(Int)=  0.02006346
+ Iteration  3 RMS(Cart)=  0.00000271 RMS(Int)=  0.02006346
+ Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.02006346
+ Iteration  1 RMS(Cart)=  0.01578752 RMS(Int)=  0.01140124
+ Iteration  2 RMS(Cart)=  0.00900902 RMS(Int)=  0.01272217
+ Iteration  3 RMS(Cart)=  0.00513189 RMS(Int)=  0.01443561
+ Iteration  4 RMS(Cart)=  0.00292035 RMS(Int)=  0.01562088
+ Iteration  5 RMS(Cart)=  0.00166088 RMS(Int)=  0.01634692
+ Iteration  6 RMS(Cart)=  0.00094427 RMS(Int)=  0.01677407
+ Iteration  7 RMS(Cart)=  0.00053675 RMS(Int)=  0.01702111
+ Iteration  8 RMS(Cart)=  0.00030507 RMS(Int)=  0.01716283
+ Iteration  9 RMS(Cart)=  0.00017338 RMS(Int)=  0.01724379
+ Iteration 10 RMS(Cart)=  0.00009854 RMS(Int)=  0.01728992
+ Iteration 11 RMS(Cart)=  0.00005600 RMS(Int)=  0.01731618
+ Iteration 12 RMS(Cart)=  0.00003182 RMS(Int)=  0.01733112
+ Iteration 13 RMS(Cart)=  0.00001809 RMS(Int)=  0.01733962
+ Iteration 14 RMS(Cart)=  0.00001028 RMS(Int)=  0.01734444
+ Iteration 15 RMS(Cart)=  0.00000584 RMS(Int)=  0.01734719
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01734875
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01734963
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01735014
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01735042
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054053    0.455936    0.294755
+      2          6           0       -1.428510    0.188979    0.373865
+      3          6           0       -2.233713    1.106017   -0.542937
+      4          8           0        0.555001    1.521606    0.135402
+      5          8           0        0.771479   -0.665712    0.316012
+      6          1           0       -1.618219   -0.832544    0.068356
+      7          1           0       -1.696766    0.254666    1.425621
+      8          1           0       -1.955951    0.960094   -1.581164
+      9          1           0       -3.293045    0.895901   -0.445071
+     10          1           0       -2.063608    2.145713   -0.295157
+     11          1           0        1.691781   -0.428956    0.250318
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508482   0.000000
+     3  C    2.521548   1.526380   0.000000
+     4  O    1.188273   2.401473   2.899963   0.000000
+     5  O    1.331633   2.360889   3.592770   2.205412   0.000000
+     6  H    2.123188   1.082975   2.123801   3.204590   2.408281
+     7  H    2.093976   1.087412   2.210957   2.887950   2.858419
+     8  H    2.795239   2.166784   1.084602   3.093020   3.698837
+     9  H    3.456005   2.155663   1.084394   3.941562   4.420208
+    10  H    2.772693   2.163272   1.082266   2.726170   4.039227
+    11  H    1.862032   3.183288   4.288928   2.260567   0.952536
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740794   0.000000
+     8  H    2.459376   3.099284   0.000000
+     9  H    2.460929   2.541412   1.755748   0.000000
+    10  H    3.033238   2.582965   1.752455   1.759551   0.000000
+    11  H    3.339474   3.651154   4.311581   5.204546   4.585783
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.573296   -0.097359    0.104316
+      2          6           0        0.722040    0.640775    0.334059
+      3          6           0        1.923731   -0.100004   -0.246477
+      4          8           0       -0.702747   -1.278559    0.103383
+      5          8           0       -1.573328    0.723037   -0.212124
+      6          1           0        0.665504    1.608203   -0.149390
+      7          1           0        0.782479    0.829702    1.403226
+      8          1           0        1.828514   -0.214934   -1.320761
+      9          1           0        2.835446    0.451952   -0.046397
+     10          1           0        2.015384   -1.087111    0.187710
+     11          1           0       -2.353579    0.195898   -0.355853
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8269897           3.8617150           3.0027647
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7971769782 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999922   -0.010256   -0.000776    0.007041 Ang=  -1.43 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522831.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843765582     A.U. after   12 cycles
+            NFock= 12  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000136277   -0.002580660   -0.018507387
+      2        6           0.000921140   -0.008151989   -0.003117106
+      3        6          -0.000523038    0.007299094    0.007094181
+      4        8          -0.000008151    0.001053868    0.006390737
+      5        8           0.000793304    0.000740371    0.006208940
+      6        1           0.003920614   -0.002357515    0.004029462
+      7        1          -0.005039469    0.004142146   -0.002153614
+      8        1           0.000743660   -0.000925313    0.000783066
+      9        1           0.000072145   -0.000034029    0.000072787
+     10        1          -0.000782983    0.000776542   -0.000799980
+     11        1           0.000039055    0.000037486   -0.000001087
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018507387 RMS     0.004605762
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008403604 RMS     0.002762036
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00284   0.01839   0.02237   0.05356   0.05788
+     Eigenvalues ---    0.06319   0.06637   0.10350   0.12283   0.15661
+     Eigenvalues ---    0.16980   0.17745   0.18828   0.22955   0.27972
+     Eigenvalues ---    0.30312   0.37845   0.39228   0.42010   0.44635
+     Eigenvalues ---    0.45544   0.46777   0.48263   0.53128   0.57440
+     Eigenvalues ---    1.099821000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.72392570D-03 EMin= 2.84132771D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03881021 RMS(Int)=  0.00167690
+ Iteration  2 RMS(Cart)=  0.00148181 RMS(Int)=  0.00051906
+ Iteration  3 RMS(Cart)=  0.00000147 RMS(Int)=  0.00051905
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051905
+ Iteration  1 RMS(Cart)=  0.00000183 RMS(Int)=  0.00000133
+ Iteration  2 RMS(Cart)=  0.00000104 RMS(Int)=  0.00000148
+ Iteration  3 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000168
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85062   0.00085   0.00000   0.00119   0.00119   2.85181
+    R2        2.24551   0.00008   0.00000  -0.00027  -0.00027   2.24524
+    R3        2.51642  -0.00011   0.00000  -0.00216  -0.00216   2.51426
+    R4        2.88444   0.00024   0.00000   0.00023   0.00023   2.88467
+    R5        2.04653   0.00040   0.00000  -0.00038  -0.00038   2.04614
+    R6        2.05491  -0.00059   0.00000  -0.00177  -0.00177   2.05314
+    R7        2.04960  -0.00043   0.00000   0.00044   0.00044   2.05004
+    R8        2.04921  -0.00006   0.00000   0.00135   0.00135   2.05055
+    R9        2.04519   0.00044   0.00000  -0.00023  -0.00023   2.04496
+   R10        1.80003   0.00005   0.00000  -0.00011  -0.00011   1.79992
+    A1        2.18962  -0.00101   0.00000  -0.00661  -0.00778   2.18184
+    A2        1.96016   0.00162   0.00000   0.00924   0.00807   1.96823
+    A3        2.12989  -0.00008   0.00000   0.00439   0.00323   2.13311
+    A4        1.96128  -0.00130   0.00000  -0.00567  -0.00664   1.95465
+    A5        1.90107  -0.00332   0.00000   0.00030  -0.00037   1.90070
+    A6        1.85718   0.00496   0.00000   0.00812   0.00669   1.86387
+    A7        1.88058   0.00768   0.00000   0.06067   0.06104   1.94162
+    A8        1.99821  -0.00775   0.00000  -0.06896  -0.06886   1.92935
+    A9        1.86149  -0.00035   0.00000   0.00747   0.00856   1.87005
+   A10        1.93802  -0.00234   0.00000  -0.00046  -0.00046   1.93756
+   A11        1.92273  -0.00013   0.00000   0.00065   0.00065   1.92338
+   A12        1.93557   0.00231   0.00000  -0.00041  -0.00041   1.93516
+   A13        1.88651   0.00078   0.00000  -0.00233  -0.00233   1.88418
+   A14        1.88405   0.00007   0.00000   0.00302   0.00302   1.88707
+   A15        1.89549  -0.00069   0.00000  -0.00048  -0.00048   1.89501
+   A16        1.88606  -0.00005   0.00000  -0.00038  -0.00038   1.88568
+    D1        0.60916  -0.00164   0.00000   0.08889   0.08873   0.69789
+    D2        2.69160   0.00494   0.00000   0.16130   0.16112   2.85273
+    D3       -1.59085   0.00547   0.00000   0.17429   0.17437  -1.41648
+    D4       -2.44346  -0.00840   0.00000   0.00000   0.00000  -2.44346
+    D5       -0.36101  -0.00183   0.00000   0.07242   0.07239  -0.28862
+    D6        1.63972  -0.00129   0.00000   0.08540   0.08564   1.72536
+    D7        3.12704   0.00322   0.00000   0.03981   0.04007  -3.11608
+    D8        0.07093  -0.00322   0.00000  -0.04493  -0.04518   0.02575
+    D9        1.06952   0.00039   0.00000   0.03186   0.03164   1.10115
+   D10       -3.12428  -0.00022   0.00000   0.02908   0.02885  -3.09542
+   D11       -1.02524   0.00032   0.00000   0.02863   0.02841  -0.99683
+   D12       -1.02486   0.00022   0.00000  -0.00511  -0.00562  -1.03047
+   D13        1.06454  -0.00039   0.00000  -0.00790  -0.00840   1.05614
+   D14       -3.11961   0.00015   0.00000  -0.00834  -0.00884  -3.12846
+   D15       -3.09231   0.00008   0.00000  -0.01434  -0.01361  -3.10592
+   D16       -1.00291  -0.00052   0.00000  -0.01712  -0.01640  -1.01931
+   D17        1.09612   0.00002   0.00000  -0.01756  -0.01684   1.07929
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004943     0.000450     NO
+ RMS     Force            0.001979     0.000300     NO
+ Maximum Displacement     0.146877     0.001800     NO
+ RMS     Displacement     0.038762     0.001200     NO
+ Predicted change in Energy=-1.489884D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.052911    0.444886    0.274240
+      2          6           0       -1.429005    0.171830    0.356586
+      3          6           0       -2.232997    1.103335   -0.546796
+      4          8           0        0.544714    1.524724    0.213126
+      5          8           0        0.782443   -0.667760    0.275995
+      6          1           0       -1.608622   -0.866738    0.108572
+      7          1           0       -1.715850    0.307224    1.395729
+      8          1           0       -1.978154    0.949148   -1.589940
+      9          1           0       -3.295035    0.913681   -0.430334
+     10          1           0       -2.039037    2.139559   -0.302551
+     11          1           0        1.701132   -0.418189    0.245371
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509111   0.000000
+     3  C    2.516552   1.526500   0.000000
+     4  O    1.188131   2.397179   2.910452   0.000000
+     5  O    1.330488   2.366835   3.592582   2.206230   0.000000
+     6  H    2.123322   1.082772   2.168072   3.219763   2.405165
+     7  H    2.098858   1.086476   2.162091   2.826837   2.906178
+     8  H    2.802619   2.166737   1.084835   3.153917   3.703647
+     9  H    3.453250   2.156769   1.085107   3.940950   4.430088
+    10  H    2.753335   2.162997   1.082145   2.705496   4.022002
+    11  H    1.860742   3.187201   4.291845   2.261250   0.952477
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745410   0.000000
+     8  H    2.513749   3.065141   0.000000
+     9  H    2.510836   2.489201   1.755027   0.000000
+    10  H    3.064653   2.519138   1.754468   1.759727   0.000000
+    11  H    3.342811   3.677678   4.333027   5.214608   4.564116
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570128   -0.096601    0.077027
+      2          6           0        0.724260    0.630246    0.348449
+      3          6           0        1.923875   -0.092281   -0.259071
+      4          8           0       -0.709293   -1.276113    0.109298
+      5          8           0       -1.573381    0.728416   -0.211123
+      6          1           0        0.643856    1.642279   -0.028009
+      7          1           0        0.826201    0.697247    1.428055
+      8          1           0        1.847332   -0.131986   -1.340474
+      9          1           0        2.841874    0.428773   -0.007600
+     10          1           0        1.990909   -1.106940    0.111079
+     11          1           0       -2.356829    0.204018   -0.346870
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8323396           3.8489897           3.0033353
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7715969785 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.44D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999933   -0.011535   -0.000466    0.000994 Ang=  -1.33 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845228069     A.U. after   12 cycles
+            NFock= 12  Conv=0.80D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000709601   -0.000034027   -0.002228111
+      2        6           0.000827071   -0.002426217   -0.001082298
+      3        6          -0.001272455    0.001138294    0.000613140
+      4        8           0.000682778    0.000522997    0.000545132
+      5        8          -0.000051046    0.000146540    0.001605342
+      6        1          -0.000106087    0.000128396    0.000482815
+      7        1          -0.000134141    0.000288665    0.000093440
+      8        1           0.000043640    0.000100733    0.000073671
+      9        1           0.000520316    0.000064566    0.000020400
+     10        1           0.000072652    0.000042982   -0.000051365
+     11        1           0.000126873    0.000027071   -0.000072166
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002426217 RMS     0.000794593
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001624334 RMS     0.000449029
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.46D-03 DEPred=-1.49D-03 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.7941D+00 9.1396D-01
+ Trust test= 9.82D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00284   0.01870   0.02237   0.05399   0.05788
+     Eigenvalues ---    0.06319   0.06635   0.10313   0.12303   0.15664
+     Eigenvalues ---    0.16983   0.17790   0.18822   0.23020   0.28000
+     Eigenvalues ---    0.30328   0.37863   0.39251   0.42012   0.44642
+     Eigenvalues ---    0.45538   0.46783   0.48269   0.53144   0.57441
+     Eigenvalues ---    1.100041000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.57841078D-05 EMin= 2.84098631D-03
+ Quartic linear search produced a step of  0.07368.
+ Iteration  1 RMS(Cart)=  0.00515371 RMS(Int)=  0.00004975
+ Iteration  2 RMS(Cart)=  0.00002357 RMS(Int)=  0.00004339
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004339
+ Iteration  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000004
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85181   0.00018   0.00009   0.00003   0.00012   2.85193
+    R2        2.24524   0.00073  -0.00002   0.00051   0.00049   2.24573
+    R3        2.51426  -0.00010  -0.00016   0.00006  -0.00010   2.51416
+    R4        2.88467   0.00077   0.00002   0.00195   0.00197   2.88664
+    R5        2.04614  -0.00022  -0.00003  -0.00087  -0.00089   2.04525
+    R6        2.05314   0.00016  -0.00013   0.00053   0.00040   2.05354
+    R7        2.05004  -0.00007   0.00003  -0.00001   0.00003   2.05007
+    R8        2.05055  -0.00052   0.00010  -0.00113  -0.00103   2.04952
+    R9        2.04496   0.00004  -0.00002  -0.00004  -0.00006   2.04490
+   R10        1.79992   0.00013  -0.00001   0.00028   0.00027   1.80019
+    A1        2.18184   0.00053  -0.00057   0.00232   0.00165   2.18349
+    A2        1.96823  -0.00018   0.00059  -0.00137  -0.00088   1.96735
+    A3        2.13311  -0.00034   0.00024  -0.00095  -0.00081   2.13230
+    A4        1.95465   0.00023  -0.00049   0.00197   0.00139   1.95604
+    A5        1.90070   0.00002  -0.00003   0.00454   0.00445   1.90515
+    A6        1.86387  -0.00007   0.00049  -0.00459  -0.00421   1.85966
+    A7        1.94162   0.00063   0.00450  -0.00020   0.00430   1.94593
+    A8        1.92935  -0.00082  -0.00507  -0.00077  -0.00584   1.92351
+    A9        1.87005  -0.00002   0.00063  -0.00118  -0.00046   1.86960
+   A10        1.93756   0.00005  -0.00003   0.00133   0.00130   1.93886
+   A11        1.92338  -0.00009   0.00005  -0.00058  -0.00053   1.92284
+   A12        1.93516  -0.00000  -0.00003  -0.00144  -0.00147   1.93369
+   A13        1.88418   0.00006  -0.00017   0.00063   0.00046   1.88464
+   A14        1.88707  -0.00007   0.00022  -0.00059  -0.00037   1.88670
+   A15        1.89501   0.00005  -0.00004   0.00069   0.00066   1.89567
+   A16        1.88568   0.00001  -0.00003  -0.00014  -0.00017   1.88551
+    D1        0.69789  -0.00047   0.00654   0.00306   0.00958   0.70747
+    D2        2.85273   0.00051   0.01187   0.00736   0.01923   2.87195
+    D3       -1.41648   0.00045   0.01285   0.00584   0.01869  -1.39779
+    D4       -2.44346  -0.00162   0.00000   0.00000  -0.00000  -2.44346
+    D5       -0.28862  -0.00065   0.00533   0.00430   0.00964  -0.27898
+    D6        1.72536  -0.00071   0.00631   0.00278   0.00910   1.73446
+    D7       -3.11608   0.00050   0.00295  -0.00121   0.00176  -3.11432
+    D8        0.02575  -0.00062  -0.00333  -0.00417  -0.00751   0.01825
+    D9        1.10115   0.00035   0.00233   0.00375   0.00606   1.10722
+   D10       -3.09542   0.00040   0.00213   0.00502   0.00713  -3.08830
+   D11       -0.99683   0.00040   0.00209   0.00457   0.00665  -0.99018
+   D12       -1.03047  -0.00030  -0.00041  -0.00339  -0.00384  -1.03432
+   D13        1.05614  -0.00025  -0.00062  -0.00212  -0.00278   1.05336
+   D14       -3.12846  -0.00024  -0.00065  -0.00256  -0.00326  -3.13171
+   D15       -3.10592  -0.00014  -0.00100  -0.00127  -0.00222  -3.10814
+   D16       -1.01931  -0.00009  -0.00121  -0.00000  -0.00116  -1.02046
+   D17        1.07929  -0.00009  -0.00124  -0.00045  -0.00164   1.07765
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000768     0.000450     NO
+ RMS     Force            0.000247     0.000300     YES
+ Maximum Displacement     0.022204     0.001800     NO
+ RMS     Displacement     0.005150     0.001200     NO
+ Predicted change in Energy=-1.513819D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.053628    0.444794    0.273216
+      2          6           0       -1.428142    0.169864    0.353104
+      3          6           0       -2.234473    1.102660   -0.548620
+      4          8           0        0.546649    1.525008    0.224875
+      5          8           0        0.783384   -0.667641    0.272816
+      6          1           0       -1.610007   -0.869515    0.112295
+      7          1           0       -1.713849    0.312296    1.391843
+      8          1           0       -1.984386    0.948532   -1.592938
+      9          1           0       -3.295759    0.915010   -0.427255
+     10          1           0       -2.036734    2.138255   -0.304877
+     11          1           0        1.702188   -0.417564    0.245541
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509176   0.000000
+     3  C    2.518652   1.527542   0.000000
+     4  O    1.188389   2.398470   2.917415   0.000000
+     5  O    1.330434   2.366159   3.593909   2.205913   0.000000
+     6  H    2.126261   1.082300   2.171691   3.224528   2.407247
+     7  H    2.095914   1.086689   2.158963   2.818214   2.906659
+     8  H    2.808877   2.168597   1.084850   3.169055   3.708586
+     9  H    3.454005   2.156894   1.084560   3.944803   4.431059
+    10  H    2.751657   2.162843   1.082113   2.707504   4.019932
+    11  H    1.860693   3.186787   4.294074   2.260372   0.952620
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744908   0.000000
+     8  H    2.520571   3.063806   0.000000
+     9  H    2.513444   2.484918   1.754890   0.000000
+    10  H    3.066400   2.513412   1.754219   1.759673   0.000000
+    11  H    3.345542   3.676413   4.340167   5.216117   4.562314
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570128   -0.096835    0.073985
+      2          6           0        0.724751    0.627656    0.349693
+      3          6           0        1.926279   -0.092065   -0.259992
+      4          8           0       -0.714460   -1.275899    0.109259
+      5          8           0       -1.571708    0.731259   -0.210890
+      6          1           0        0.646522    1.644833   -0.011698
+      7          1           0        0.826668    0.679074    1.430370
+      8          1           0        1.855528   -0.121961   -1.342119
+      9          1           0        2.843592    0.424132    0.001440
+     10          1           0        1.987961   -1.110275    0.101135
+     11          1           0       -2.356336    0.208776   -0.348201
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8278511           3.8431338           2.9999972
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7180486405 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001731    0.000265    0.000725 Ang=  -0.22 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845242984     A.U. after   11 cycles
+            NFock= 11  Conv=0.57D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000248481   -0.000157767   -0.001169994
+      2        6           0.000343769   -0.000828962   -0.000583860
+      3        6          -0.000467025    0.000614220    0.000512170
+      4        8           0.000043329    0.000178656   -0.000007267
+      5        8           0.000122776    0.000076597    0.001061236
+      6        1           0.000050970    0.000015421   -0.000013524
+      7        1          -0.000053331    0.000002990    0.000107614
+      8        1           0.000036321    0.000013230    0.000063583
+      9        1           0.000166477    0.000044241    0.000018003
+     10        1           0.000020297    0.000063257   -0.000005136
+     11        1          -0.000015102   -0.000021883    0.000017175
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001169994 RMS     0.000377347
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001083624 RMS     0.000259966
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.49D-05 DEPred=-1.51D-05 R= 9.85D-01
+ TightC=F SS=  1.41D+00  RLast= 3.64D-02 DXNew= 2.7941D+00 1.0931D-01
+ Trust test= 9.85D-01 RLast= 3.64D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00284   0.01959   0.02249   0.05396   0.05782
+     Eigenvalues ---    0.06303   0.06644   0.10312   0.12286   0.15603
+     Eigenvalues ---    0.16960   0.17790   0.18800   0.22999   0.28317
+     Eigenvalues ---    0.30391   0.37856   0.39172   0.41918   0.44389
+     Eigenvalues ---    0.44689   0.46797   0.48265   0.53091   0.57442
+     Eigenvalues ---    1.092741000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.48160478D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99219    0.00781
+ Iteration  1 RMS(Cart)=  0.00053943 RMS(Int)=  0.00000025
+ Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000012
+ Iteration  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000004
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85193  -0.00008  -0.00000  -0.00029  -0.00029   2.85164
+    R2        2.24573   0.00018  -0.00000   0.00018   0.00017   2.24590
+    R3        2.51416   0.00001   0.00000  -0.00003  -0.00003   2.51413
+    R4        2.88664   0.00023  -0.00002   0.00057   0.00056   2.88719
+    R5        2.04525  -0.00002   0.00001  -0.00001  -0.00001   2.04524
+    R6        2.05354   0.00012  -0.00000   0.00029   0.00028   2.05383
+    R7        2.05007  -0.00005  -0.00000  -0.00011  -0.00011   2.04996
+    R8        2.04952  -0.00017   0.00001  -0.00040  -0.00039   2.04913
+    R9        2.04490   0.00006   0.00000   0.00012   0.00012   2.04502
+   R10        1.80019  -0.00002  -0.00000  -0.00004  -0.00004   1.80015
+    A1        2.18349  -0.00009  -0.00001  -0.00027  -0.00028   2.18321
+    A2        1.96735   0.00010   0.00001   0.00030   0.00031   1.96766
+    A3        2.13230  -0.00002   0.00001  -0.00003  -0.00003   2.13228
+    A4        1.95604   0.00011  -0.00001   0.00029   0.00027   1.95631
+    A5        1.90515  -0.00009  -0.00003  -0.00034  -0.00037   1.90477
+    A6        1.85966   0.00000   0.00003   0.00023   0.00026   1.85992
+    A7        1.94593   0.00041  -0.00003  -0.00008  -0.00011   1.94581
+    A8        1.92351  -0.00046   0.00005  -0.00013  -0.00008   1.92343
+    A9        1.86960   0.00002   0.00000   0.00003   0.00003   1.86963
+   A10        1.93886  -0.00004  -0.00001  -0.00029  -0.00030   1.93857
+   A11        1.92284  -0.00001   0.00000  -0.00007  -0.00007   1.92278
+   A12        1.93369   0.00001   0.00001  -0.00005  -0.00004   1.93365
+   A13        1.88464   0.00004  -0.00000   0.00046   0.00046   1.88510
+   A14        1.88670  -0.00000   0.00000  -0.00012  -0.00011   1.88658
+   A15        1.89567  -0.00000  -0.00001   0.00008   0.00008   1.89575
+   A16        1.88551   0.00003   0.00000   0.00009   0.00009   1.88561
+    D1        0.70747  -0.00044  -0.00007   0.00023   0.00016   0.70763
+    D2        2.87195   0.00009  -0.00015   0.00008  -0.00007   2.87189
+    D3       -1.39779   0.00006  -0.00015   0.00007  -0.00008  -1.39786
+    D4       -2.44346  -0.00108   0.00000   0.00000  -0.00000  -2.44346
+    D5       -0.27898  -0.00056  -0.00008  -0.00015  -0.00022  -0.27921
+    D6        1.73446  -0.00058  -0.00007  -0.00016  -0.00023   1.73423
+    D7       -3.11432   0.00033  -0.00001   0.00061   0.00060  -3.11372
+    D8        0.01825  -0.00030   0.00006   0.00039   0.00044   0.01869
+    D9        1.10722   0.00015  -0.00005   0.00067   0.00063   1.10784
+   D10       -3.08830   0.00017  -0.00006   0.00102   0.00096  -3.08733
+   D11       -0.99018   0.00017  -0.00005   0.00104   0.00099  -0.98919
+   D12       -1.03432  -0.00010   0.00003   0.00096   0.00099  -1.03332
+   D13        1.05336  -0.00008   0.00002   0.00131   0.00133   1.05469
+   D14       -3.13171  -0.00008   0.00003   0.00133   0.00136  -3.13036
+   D15       -3.10814  -0.00008   0.00002   0.00106   0.00108  -3.10706
+   D16       -1.02046  -0.00006   0.00001   0.00141   0.00142  -1.01905
+   D17        1.07765  -0.00006   0.00001   0.00143   0.00145   1.07910
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000230     0.000450     YES
+ RMS     Force            0.000067     0.000300     YES
+ Maximum Displacement     0.001460     0.001800     YES
+ RMS     Displacement     0.000539     0.001200     YES
+ Predicted change in Energy=-2.737663D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5092         -DE/DX =   -0.0001              !
+ ! R2    R(1,4)                  1.1884         -DE/DX =    0.0002              !
+ ! R3    R(1,5)                  1.3304         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5275         -DE/DX =    0.0002              !
+ ! R5    R(2,6)                  1.0823         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0867         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0848         -DE/DX =   -0.0001              !
+ ! R8    R(3,9)                  1.0846         -DE/DX =   -0.0002              !
+ ! R9    R(3,10)                 1.0821         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.1048         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.7209         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.172          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.0728         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              109.1568         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              106.5506         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.4933         -DE/DX =    0.0004              !
+ ! A8    A(3,2,7)              110.2088         -DE/DX =   -0.0005              !
+ ! A9    A(6,2,7)              107.12           -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0887         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1709         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.792          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9821         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.0998         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.6139         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0319         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             40.5353         -DE/DX =   -0.0004              !
+ ! D2    D(4,1,2,6)            164.5508         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)            -80.0873         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)           -140.0            -DE/DX =   -0.0011              !
+ ! D5    D(5,1,2,6)            -15.9845         -DE/DX =   -0.0006              !
+ ! D6    D(5,1,2,7)             99.3775         -DE/DX =   -0.0006              !
+ ! D7    D(2,1,5,11)          -178.4372         -DE/DX =    0.0003              !
+ ! D8    D(4,1,5,11)             1.0455         -DE/DX =   -0.0003              !
+ ! D9    D(1,2,3,8)             63.4388         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -176.9464         -DE/DX =    0.0002              !
+ ! D11   D(1,2,3,10)           -56.7333         -DE/DX =    0.0002              !
+ ! D12   D(6,2,3,8)            -59.2619         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             60.3529         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.434          -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.0831         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.4683         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.7448         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02773023 RMS(Int)=  0.02006733
+ Iteration  2 RMS(Cart)=  0.00077383 RMS(Int)=  0.02006171
+ Iteration  3 RMS(Cart)=  0.00000264 RMS(Int)=  0.02006171
+ Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.02006171
+ Iteration  1 RMS(Cart)=  0.01586157 RMS(Int)=  0.01139724
+ Iteration  2 RMS(Cart)=  0.00905428 RMS(Int)=  0.01271743
+ Iteration  3 RMS(Cart)=  0.00515780 RMS(Int)=  0.01442987
+ Iteration  4 RMS(Cart)=  0.00293471 RMS(Int)=  0.01561414
+ Iteration  5 RMS(Cart)=  0.00166869 RMS(Int)=  0.01633936
+ Iteration  6 RMS(Cart)=  0.00094847 RMS(Int)=  0.01676589
+ Iteration  7 RMS(Cart)=  0.00053899 RMS(Int)=  0.01701251
+ Iteration  8 RMS(Cart)=  0.00030625 RMS(Int)=  0.01715393
+ Iteration  9 RMS(Cart)=  0.00017400 RMS(Int)=  0.01723470
+ Iteration 10 RMS(Cart)=  0.00009886 RMS(Int)=  0.01728071
+ Iteration 11 RMS(Cart)=  0.00005616 RMS(Int)=  0.01730689
+ Iteration 12 RMS(Cart)=  0.00003191 RMS(Int)=  0.01732178
+ Iteration 13 RMS(Cart)=  0.00001813 RMS(Int)=  0.01733024
+ Iteration 14 RMS(Cart)=  0.00001030 RMS(Int)=  0.01733505
+ Iteration 15 RMS(Cart)=  0.00000585 RMS(Int)=  0.01733778
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01733934
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01734022
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01734072
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01734100
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047838    0.457606    0.337593
+      2          6           0       -1.436905    0.196451    0.404813
+      3          6           0       -2.217465    1.087309   -0.560569
+      4          8           0        0.552181    1.533475    0.311430
+      5          8           0        0.758787   -0.658679    0.195112
+      6          1           0       -1.632207   -0.832654    0.132269
+      7          1           0       -1.723008    0.311790    1.446985
+      8          1           0       -1.927374    0.896653   -1.588458
+      9          1           0       -3.280746    0.894118   -0.470986
+     10          1           0       -2.037421    2.133267   -0.348935
+     11          1           0        1.678819   -0.417635    0.140744
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509033   0.000000
+     3  C    2.516906   1.528027   0.000000
+     4  O    1.188504   2.398503   2.937752   0.000000
+     5  O    1.331106   2.365647   3.532366   2.204939   0.000000
+     6  H    2.128257   1.082349   2.123396   3.225247   2.398139
+     7  H    2.094733   1.086868   2.208210   2.821079   2.944199
+     8  H    2.793546   2.168864   1.084923   3.187995   3.579895
+     9  H    3.453087   2.157200   1.084396   3.963872   4.378664
+    10  H    2.761786   2.163333   1.082235   2.738954   3.988700
+    11  H    1.861423   3.186623   4.235295   2.259486   0.952637
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745415   0.000000
+     8  H    2.457342   3.098023   0.000000
+     9  H    2.462385   2.538556   1.755097   0.000000
+    10  H    3.031904   2.577200   1.754349   1.759615   0.000000
+    11  H    3.336945   3.716282   4.209765   5.166449   4.534018
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.576503   -0.096258    0.120510
+      2          6           0        0.739595    0.576975    0.423530
+      3          6           0        1.904039   -0.091661   -0.305758
+      4          8           0       -0.755309   -1.271106    0.103099
+      5          8           0       -1.521851    0.766894   -0.244361
+      6          1           0        0.697547    1.608373    0.098062
+      7          1           0        0.838769    0.586249    1.505824
+      8          1           0        1.777922   -0.029353   -1.381523
+      9          1           0        2.836849    0.397921   -0.048678
+     10          1           0        1.976839   -1.137156   -0.035810
+     11          1           0       -2.313443    0.273328   -0.437470
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5538924           3.8706277           3.0528054
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8119478131 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.51D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999838   -0.015420   -0.000653    0.009305 Ang=  -2.07 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522886.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843386396     A.U. after   12 cycles
+            NFock= 12  Conv=0.44D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000490412   -0.000177235   -0.018387626
+      2        6           0.001208953   -0.009104667   -0.002373131
+      3        6          -0.000516515    0.007410330    0.006472252
+      4        8           0.000027507    0.000274508    0.006507640
+      5        8           0.000855797   -0.000190371    0.005991360
+      6        1           0.003683894   -0.002355134    0.004227827
+      7        1          -0.004916398    0.004214952   -0.002506104
+      8        1           0.000744391   -0.000878139    0.000871161
+      9        1           0.000152221   -0.000052220    0.000111603
+     10        1          -0.000761917    0.000815949   -0.000813113
+     11        1           0.000012481    0.000042026   -0.000101870
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018387626 RMS     0.004585145
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008080908 RMS     0.002711128
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00284   0.01950   0.02250   0.05368   0.05804
+     Eigenvalues ---    0.06301   0.06648   0.10309   0.12315   0.15601
+     Eigenvalues ---    0.16961   0.17776   0.18822   0.23002   0.28294
+     Eigenvalues ---    0.30373   0.37851   0.39159   0.41914   0.44370
+     Eigenvalues ---    0.44690   0.46790   0.48253   0.53086   0.57442
+     Eigenvalues ---    1.092721000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.72062585D-03 EMin= 2.83859686D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03832434 RMS(Int)=  0.00160649
+ Iteration  2 RMS(Cart)=  0.00143089 RMS(Int)=  0.00049588
+ Iteration  3 RMS(Cart)=  0.00000140 RMS(Int)=  0.00049588
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049588
+ Iteration  1 RMS(Cart)=  0.00000133 RMS(Int)=  0.00000096
+ Iteration  2 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000107
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85166   0.00066   0.00000  -0.00088  -0.00088   2.85077
+    R2        2.24595   0.00012   0.00000   0.00140   0.00140   2.24734
+    R3        2.51543  -0.00004   0.00000  -0.00221  -0.00221   2.51321
+    R4        2.88755   0.00025   0.00000   0.00624   0.00624   2.89379
+    R5        2.04534   0.00051   0.00000  -0.00052  -0.00052   2.04483
+    R6        2.05388  -0.00066   0.00000   0.00027   0.00027   2.05415
+    R7        2.05021  -0.00047   0.00000  -0.00065  -0.00065   2.04956
+    R8        2.04921  -0.00013   0.00000  -0.00255  -0.00255   2.04666
+    R9        2.04513   0.00050   0.00000   0.00073   0.00073   2.04586
+   R10        1.80022   0.00003   0.00000  -0.00031  -0.00031   1.79991
+    A1        2.18360  -0.00108   0.00000  -0.00660  -0.00773   2.17587
+    A2        1.96616   0.00154   0.00000   0.01046   0.00933   1.97549
+    A3        2.12956   0.00008   0.00000   0.00338   0.00225   2.13181
+    A4        1.95365  -0.00163   0.00000  -0.00417  -0.00507   1.94857
+    A5        1.90802  -0.00309   0.00000  -0.00031  -0.00099   1.90703
+    A6        1.85808   0.00497   0.00000   0.00815   0.00683   1.86491
+    A7        1.87871   0.00762   0.00000   0.05912   0.05946   1.93817
+    A8        1.99266  -0.00759   0.00000  -0.06933  -0.06920   1.92347
+    A9        1.87010  -0.00037   0.00000   0.00782   0.00888   1.87898
+   A10        1.93856  -0.00234   0.00000  -0.00239  -0.00239   1.93617
+   A11        1.92285  -0.00021   0.00000  -0.00056  -0.00056   1.92229
+   A12        1.93365   0.00231   0.00000  -0.00118  -0.00119   1.93246
+   A13        1.88508   0.00083   0.00000   0.00193   0.00193   1.88701
+   A14        1.88665   0.00007   0.00000   0.00177   0.00177   1.88843
+   A15        1.89563  -0.00067   0.00000   0.00060   0.00060   1.89623
+   A16        1.88572  -0.00005   0.00000  -0.00006  -0.00006   1.88565
+    D1        0.77943  -0.00156   0.00000   0.08719   0.08705   0.86648
+    D2        2.85936   0.00489   0.00000   0.15808   0.15792   3.01728
+    D3       -1.40920   0.00555   0.00000   0.17138   0.17147  -1.23774
+    D4       -2.26893  -0.00808   0.00000   0.00000   0.00000  -2.26893
+    D5       -0.18900  -0.00163   0.00000   0.07090   0.07087  -0.11813
+    D6        1.82562  -0.00097   0.00000   0.08420   0.08442   1.91004
+    D7        3.11991   0.00302   0.00000   0.03737   0.03759  -3.12568
+    D8        0.06826  -0.00320   0.00000  -0.04611  -0.04634   0.02192
+    D9        1.07842   0.00037   0.00000   0.02939   0.02919   1.10761
+   D10       -3.11674  -0.00023   0.00000   0.02990   0.02971  -3.08703
+   D11       -1.01870   0.00030   0.00000   0.02952   0.02933  -0.98937
+   D12       -1.01872   0.00022   0.00000  -0.00618  -0.00668  -1.02539
+   D13        1.06931  -0.00038   0.00000  -0.00567  -0.00616   1.06315
+   D14       -3.11583   0.00014   0.00000  -0.00604  -0.00654  -3.12238
+   D15       -3.09231   0.00007   0.00000  -0.01434  -0.01365  -3.10595
+   D16       -1.00428  -0.00053   0.00000  -0.01382  -0.01313  -1.01741
+   D17        1.09376  -0.00000   0.00000  -0.01420  -0.01351   1.08025
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005041     0.000450     NO
+ RMS     Force            0.001981     0.000300     NO
+ Maximum Displacement     0.145173     0.001800     NO
+ RMS     Displacement     0.038277     0.001200     NO
+ Predicted change in Energy=-1.482937D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046739    0.447422    0.317446
+      2          6           0       -1.436187    0.179760    0.388537
+      3          6           0       -2.220006    1.085470   -0.565552
+      4          8           0        0.543705    1.525527    0.388252
+      5          8           0        0.770980   -0.656404    0.156913
+      6          1           0       -1.621232   -0.864388    0.173131
+      7          1           0       -1.740667    0.363507    1.415727
+      8          1           0       -1.951027    0.886630   -1.597261
+      9          1           0       -3.283344    0.911877   -0.455265
+     10          1           0       -2.016157    2.128258   -0.357934
+     11          1           0        1.689696   -0.405959    0.136005
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508565   0.000000
+     3  C    2.514940   1.531329   0.000000
+     4  O    1.189243   2.393963   2.956601   0.000000
+     5  O    1.329935   2.371582   3.535827   2.205900   0.000000
+     6  H    2.126923   1.082075   2.169361   3.231861   2.401291
+     7  H    2.099544   1.087009   2.162513   2.761222   2.988845
+     8  H    2.801798   2.169820   1.084579   3.251790   3.587115
+     9  H    3.449965   2.158701   1.083045   3.966660   4.389967
+    10  H    2.745340   2.165694   1.082620   2.733674   3.973354
+    11  H    1.860238   3.190295   4.242913   2.259992   0.952470
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751010   0.000000
+     8  H    2.511795   3.065290   0.000000
+     9  H    2.512492   2.486197   1.754954   0.000000
+    10  H    3.064951   2.517164   1.755510   1.759210   0.000000
+    11  H    3.342721   3.741277   4.234366   5.178554   4.516590
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.572740   -0.095468    0.093529
+      2          6           0        0.740876    0.561217    0.438414
+      3          6           0        1.908469   -0.080257   -0.316707
+      4          8           0       -0.765773   -1.268892    0.104089
+      5          8           0       -1.521570    0.774736   -0.239931
+      6          1           0        0.676695    1.620573    0.227388
+      7          1           0        0.878701    0.446342    1.510513
+      8          1           0        1.800962    0.058822   -1.386946
+      9          1           0        2.843847    0.371803   -0.010612
+     10          1           0        1.956049   -1.143228   -0.116971
+     11          1           0       -2.317141    0.285986   -0.428051
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5587750           3.8494244           3.0478096
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7018147084 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.43D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999911   -0.013309   -0.000206    0.001256 Ang=  -1.53 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844827627     A.U. after   12 cycles
+            NFock= 12  Conv=0.83D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000473314    0.002223888   -0.001857342
+      2        6          -0.000501563   -0.001557077   -0.000729966
+      3        6           0.001470372    0.000687240    0.001599405
+      4        8          -0.000067574   -0.000854271    0.000426419
+      5        8          -0.000471974   -0.000373634    0.001384431
+      6        1          -0.000170768   -0.000060196    0.000431549
+      7        1           0.000134294    0.000146809   -0.000840907
+      8        1          -0.000169744   -0.000016676   -0.000272769
+      9        1          -0.000747864   -0.000158063   -0.000048392
+     10        1          -0.000091095   -0.000174123    0.000043555
+     11        1           0.000142602    0.000136104   -0.000135982
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002223888 RMS     0.000815933
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001334428 RMS     0.000448155
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.44D-03 DEPred=-1.48D-03 R= 9.72D-01
+ TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 2.7941D+00 8.9792D-01
+ Trust test= 9.72D-01 RLast= 2.99D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00284   0.02010   0.02244   0.05412   0.05805
+     Eigenvalues ---    0.06321   0.06653   0.10284   0.12225   0.15614
+     Eigenvalues ---    0.16957   0.17805   0.18872   0.23080   0.28339
+     Eigenvalues ---    0.30408   0.37855   0.39143   0.41932   0.44461
+     Eigenvalues ---    0.44709   0.46799   0.48261   0.53096   0.57442
+     Eigenvalues ---    1.092981000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.03564819D-05 EMin= 2.83971484D-03
+ Quartic linear search produced a step of  0.05980.
+ Iteration  1 RMS(Cart)=  0.00395194 RMS(Int)=  0.00003628
+ Iteration  2 RMS(Cart)=  0.00001492 RMS(Int)=  0.00003333
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003333
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85077   0.00028  -0.00005   0.00101   0.00096   2.85173
+    R2        2.24734  -0.00078   0.00008  -0.00090  -0.00081   2.24653
+    R3        2.51321  -0.00013  -0.00013   0.00017   0.00004   2.51325
+    R4        2.89379  -0.00086   0.00037  -0.00221  -0.00184   2.89195
+    R5        2.04483   0.00000  -0.00003  -0.00033  -0.00036   2.04446
+    R6        2.05415  -0.00081   0.00002  -0.00188  -0.00186   2.05229
+    R7        2.04956   0.00022  -0.00004   0.00055   0.00051   2.05007
+    R8        2.04666   0.00075  -0.00015   0.00182   0.00167   2.04833
+    R9        2.04586  -0.00018   0.00004  -0.00035  -0.00030   2.04555
+   R10        1.79991   0.00018  -0.00002   0.00039   0.00037   1.80028
+    A1        2.17587   0.00066  -0.00046   0.00261   0.00208   2.17795
+    A2        1.97549  -0.00077   0.00056  -0.00292  -0.00243   1.97306
+    A3        2.13181   0.00011   0.00013   0.00031   0.00037   2.13218
+    A4        1.94857  -0.00026  -0.00030   0.00066   0.00029   1.94886
+    A5        1.90703   0.00019  -0.00006   0.00343   0.00332   1.91034
+    A6        1.86491   0.00009   0.00041  -0.00337  -0.00305   1.86186
+    A7        1.93817   0.00067   0.00356   0.00098   0.00455   1.94272
+    A8        1.92347  -0.00062  -0.00414  -0.00089  -0.00502   1.91844
+    A9        1.87898  -0.00008   0.00053  -0.00101  -0.00040   1.87858
+   A10        1.93617   0.00026  -0.00014   0.00293   0.00278   1.93895
+   A11        1.92229   0.00002  -0.00003   0.00012   0.00009   1.92237
+   A12        1.93246  -0.00006  -0.00007  -0.00085  -0.00092   1.93154
+   A13        1.88701  -0.00020   0.00012  -0.00199  -0.00187   1.88514
+   A14        1.88843  -0.00002   0.00011   0.00031   0.00042   1.88885
+   A15        1.89623  -0.00001   0.00004  -0.00061  -0.00058   1.89566
+   A16        1.88565  -0.00014  -0.00000  -0.00025  -0.00025   1.88540
+    D1        0.86648  -0.00043   0.00521   0.00182   0.00702   0.87350
+    D2        3.01728   0.00038   0.00944   0.00593   0.01536   3.03264
+    D3       -1.23774   0.00043   0.01025   0.00468   0.01493  -1.22280
+    D4       -2.26893  -0.00133   0.00000   0.00000  -0.00000  -2.26893
+    D5       -0.11813  -0.00053   0.00424   0.00411   0.00835  -0.10978
+    D6        1.91004  -0.00048   0.00505   0.00286   0.00792   1.91796
+    D7       -3.12568   0.00032   0.00225  -0.00401  -0.00175  -3.12744
+    D8        0.02192  -0.00056  -0.00277  -0.00579  -0.00857   0.01335
+    D9        1.10761   0.00038   0.00175  -0.00026   0.00148   1.10909
+   D10       -3.08703   0.00031   0.00178  -0.00078   0.00098  -3.08605
+   D11       -0.98937   0.00027   0.00175  -0.00202  -0.00027  -0.98964
+   D12       -1.02539  -0.00016  -0.00040  -0.00583  -0.00627  -1.03166
+   D13        1.06315  -0.00023  -0.00037  -0.00636  -0.00676   1.05638
+   D14       -3.12238  -0.00026  -0.00039  -0.00759  -0.00802  -3.13039
+   D15       -3.10595  -0.00008  -0.00082  -0.00463  -0.00540  -3.11136
+   D16       -1.01741  -0.00015  -0.00079  -0.00516  -0.00590  -1.02331
+   D17        1.08025  -0.00019  -0.00081  -0.00639  -0.00715   1.07310
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000860     0.000450     NO
+ RMS     Force            0.000328     0.000300     NO
+ Maximum Displacement     0.014611     0.001800     NO
+ RMS     Displacement     0.003951     0.001200     NO
+ Predicted change in Energy=-1.491147D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047467    0.448389    0.316807
+      2          6           0       -1.435719    0.178926    0.386435
+      3          6           0       -2.219677    1.084313   -0.566284
+      4          8           0        0.545705    1.524848    0.395984
+      5          8           0        0.770337   -0.656220    0.155321
+      6          1           0       -1.622234   -0.866221    0.178229
+      7          1           0       -1.739299    0.369442    1.411614
+      8          1           0       -1.952820    0.888239   -1.599360
+      9          1           0       -3.283779    0.909824   -0.456098
+     10          1           0       -2.016920    2.126668   -0.356278
+     11          1           0        1.689439   -0.406510    0.133630
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509072   0.000000
+     3  C    2.514795   1.530356   0.000000
+     4  O    1.188812   2.395337   2.960975   0.000000
+     5  O    1.329955   2.370140   3.534169   2.205773   0.000000
+     6  H    2.129626   1.081883   2.171594   3.234902   2.401879
+     7  H    2.096989   1.086024   2.157286   2.754580   2.988063
+     8  H    2.804695   2.171151   1.084851   3.260260   3.588850
+     9  H    3.450725   2.158564   1.083928   3.971051   4.388870
+    10  H    2.744332   2.164051   1.082459   2.737725   3.971776
+    11  H    1.860237   3.189555   4.241889   2.259890   0.952667
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.749802   0.000000
+     8  H    2.519373   3.062793   0.000000
+     9  H    2.513452   2.483099   1.754698   0.000000
+    10  H    3.065757   2.508059   1.755866   1.759433   0.000000
+    11  H    3.343726   3.740533   4.236234   5.178167   4.515983
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.572650   -0.096411    0.091323
+      2          6           0        0.741619    0.558520    0.439261
+      3          6           0        1.908699   -0.080065   -0.317127
+      4          8           0       -0.770485   -1.268585    0.103304
+      5          8           0       -1.518835    0.777968   -0.238788
+      6          1           0        0.678692    1.620264    0.241247
+      7          1           0        0.879872    0.430950    1.508869
+      8          1           0        1.805155    0.062885   -1.387522
+      9          1           0        2.844945    0.370179   -0.007896
+     10          1           0        1.955202   -1.143513   -0.120576
+     11          1           0       -2.315315    0.291907   -0.430986
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5542757           3.8488047           3.0470657
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7029463527 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.001471    0.000150    0.000760 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844843027     A.U. after   11 cycles
+            NFock= 11  Conv=0.52D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000025216    0.000638533   -0.000995651
+      2        6          -0.000057994   -0.000667085   -0.000490123
+      3        6           0.000383964    0.000495112    0.000782157
+      4        8          -0.000093176   -0.000147455   -0.000017693
+      5        8           0.000055183   -0.000198053    0.000848600
+      6        1           0.000013372   -0.000021898   -0.000007455
+      7        1          -0.000023477   -0.000003067   -0.000034341
+      8        1          -0.000027342   -0.000022141   -0.000064277
+      9        1          -0.000169157   -0.000031333   -0.000012536
+     10        1          -0.000040405   -0.000045157   -0.000010275
+     11        1          -0.000015754    0.000002544    0.000001593
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000995651 RMS     0.000344979
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000870393 RMS     0.000213469
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.54D-05 DEPred=-1.49D-05 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.30D-02 DXNew= 2.7941D+00 9.8868D-02
+ Trust test= 1.03D+00 RLast= 3.30D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00283   0.02142   0.02256   0.05428   0.05804
+     Eigenvalues ---    0.06278   0.06655   0.10289   0.12148   0.15472
+     Eigenvalues ---    0.16942   0.17819   0.18877   0.23236   0.28047
+     Eigenvalues ---    0.30244   0.36789   0.39103   0.41528   0.43307
+     Eigenvalues ---    0.44679   0.46818   0.48307   0.53306   0.57442
+     Eigenvalues ---    1.086651000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.16552024D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01000   -0.01000
+ Iteration  1 RMS(Cart)=  0.00050717 RMS(Int)=  0.00000022
+ Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000015
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85173  -0.00002   0.00001   0.00007   0.00008   2.85181
+    R2        2.24653  -0.00017  -0.00001  -0.00019  -0.00020   2.24633
+    R3        2.51325   0.00008   0.00000   0.00018   0.00018   2.51343
+    R4        2.89195  -0.00027  -0.00002  -0.00070  -0.00071   2.89124
+    R5        2.04446   0.00002  -0.00000   0.00003   0.00003   2.04449
+    R6        2.05229  -0.00003  -0.00002  -0.00011  -0.00013   2.05216
+    R7        2.05007   0.00006   0.00001   0.00012   0.00013   2.05020
+    R8        2.04833   0.00017   0.00002   0.00044   0.00046   2.04878
+    R9        2.04555  -0.00005  -0.00000  -0.00011  -0.00012   2.04543
+   R10        1.80028  -0.00001   0.00000  -0.00003  -0.00002   1.80026
+    A1        2.17795   0.00002   0.00002   0.00008   0.00010   2.17805
+    A2        1.97306  -0.00010  -0.00002  -0.00026  -0.00028   1.97278
+    A3        2.13218   0.00007   0.00000   0.00018   0.00018   2.13236
+    A4        1.94886  -0.00015   0.00000  -0.00060  -0.00060   1.94826
+    A5        1.91034   0.00001   0.00003  -0.00017  -0.00014   1.91021
+    A6        1.86186   0.00008  -0.00003   0.00047   0.00044   1.86229
+    A7        1.94272   0.00039   0.00005   0.00018   0.00023   1.94295
+    A8        1.91844  -0.00033  -0.00005   0.00007   0.00002   1.91846
+    A9        1.87858  -0.00002  -0.00000   0.00009   0.00008   1.87866
+   A10        1.93895   0.00002   0.00003   0.00019   0.00022   1.93917
+   A11        1.92237   0.00001   0.00000   0.00011   0.00011   1.92249
+   A12        1.93154   0.00003  -0.00001   0.00029   0.00028   1.93182
+   A13        1.88514  -0.00004  -0.00002  -0.00047  -0.00049   1.88465
+   A14        1.88885  -0.00001   0.00000   0.00008   0.00009   1.88893
+   A15        1.89566  -0.00002  -0.00001  -0.00024  -0.00024   1.89542
+   A16        1.88540  -0.00001  -0.00000   0.00006   0.00005   1.88545
+    D1        0.87350  -0.00037   0.00007  -0.00020  -0.00013   0.87336
+    D2        3.03264   0.00004   0.00015  -0.00050  -0.00035   3.03229
+    D3       -1.22280   0.00007   0.00015  -0.00023  -0.00008  -1.22289
+    D4       -2.26893  -0.00087  -0.00000   0.00000  -0.00000  -2.26893
+    D5       -0.10978  -0.00047   0.00008  -0.00030  -0.00022  -0.11000
+    D6        1.91796  -0.00043   0.00008  -0.00003   0.00005   1.91801
+    D7       -3.12744   0.00025  -0.00002  -0.00004  -0.00006  -3.12749
+    D8        0.01335  -0.00024  -0.00009   0.00016   0.00007   0.01342
+    D9        1.10909   0.00015   0.00001  -0.00048  -0.00047   1.10862
+   D10       -3.08605   0.00012   0.00001  -0.00087  -0.00086  -3.08691
+   D11       -0.98964   0.00012  -0.00000  -0.00091  -0.00091  -0.99055
+   D12       -1.03166  -0.00004  -0.00006   0.00003  -0.00003  -1.03169
+   D13        1.05638  -0.00007  -0.00007  -0.00036  -0.00042   1.05596
+   D14       -3.13039  -0.00007  -0.00008  -0.00039  -0.00047  -3.13086
+   D15       -3.11136  -0.00006  -0.00005  -0.00023  -0.00029  -3.11164
+   D16       -1.02331  -0.00008  -0.00006  -0.00062  -0.00068  -1.02399
+   D17        1.07310  -0.00008  -0.00007  -0.00066  -0.00073   1.07237
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000273     0.000450     YES
+ RMS     Force            0.000070     0.000300     YES
+ Maximum Displacement     0.001554     0.001800     YES
+ RMS     Displacement     0.000507     0.001200     YES
+ Predicted change in Energy=-3.095549D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5091         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1888         -DE/DX =   -0.0002              !
+ ! R3    R(1,5)                  1.33           -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5304         -DE/DX =   -0.0003              !
+ ! R5    R(2,6)                  1.0819         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0849         -DE/DX =    0.0001              !
+ ! R8    R(3,9)                  1.0839         -DE/DX =    0.0002              !
+ ! R9    R(3,10)                 1.0825         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.7872         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.048          -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.1648         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              111.6614         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              109.4547         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.6765         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.3096         -DE/DX =    0.0004              !
+ ! A8    A(3,2,7)              109.9187         -DE/DX =   -0.0003              !
+ ! A9    A(6,2,7)              107.6345         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0938         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1439         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6689         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0106         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2229         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.6132         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0255         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             50.0476         -DE/DX =   -0.0004              !
+ ! D2    D(4,1,2,6)            173.7575         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -70.0614         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)           -129.9999         -DE/DX =   -0.0009              !
+ ! D5    D(5,1,2,6)             -6.29           -DE/DX =   -0.0005              !
+ ! D6    D(5,1,2,7)            109.8911         -DE/DX =   -0.0004              !
+ ! D7    D(2,1,5,11)          -179.189          -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.7649         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             63.5462         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -176.8176         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -56.7023         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.1098         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.5264         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.3583         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.2675         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.6314         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.4839         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02785767 RMS(Int)=  0.02006426
+ Iteration  2 RMS(Cart)=  0.00075435 RMS(Int)=  0.02005868
+ Iteration  3 RMS(Cart)=  0.00000254 RMS(Int)=  0.02005868
+ Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.02005868
+ Iteration  1 RMS(Cart)=  0.01594048 RMS(Int)=  0.01139213
+ Iteration  2 RMS(Cart)=  0.00909982 RMS(Int)=  0.01271138
+ Iteration  3 RMS(Cart)=  0.00518297 RMS(Int)=  0.01442259
+ Iteration  4 RMS(Cart)=  0.00294831 RMS(Int)=  0.01560568
+ Iteration  5 RMS(Cart)=  0.00167594 RMS(Int)=  0.01632994
+ Iteration  6 RMS(Cart)=  0.00095229 RMS(Int)=  0.01675577
+ Iteration  7 RMS(Cart)=  0.00054098 RMS(Int)=  0.01700189
+ Iteration  8 RMS(Cart)=  0.00030728 RMS(Int)=  0.01714299
+ Iteration  9 RMS(Cart)=  0.00017453 RMS(Int)=  0.01722353
+ Iteration 10 RMS(Cart)=  0.00009912 RMS(Int)=  0.01726940
+ Iteration 11 RMS(Cart)=  0.00005629 RMS(Int)=  0.01729550
+ Iteration 12 RMS(Cart)=  0.00003197 RMS(Int)=  0.01731033
+ Iteration 13 RMS(Cart)=  0.00001816 RMS(Int)=  0.01731876
+ Iteration 14 RMS(Cart)=  0.00001031 RMS(Int)=  0.01732355
+ Iteration 15 RMS(Cart)=  0.00000586 RMS(Int)=  0.01732627
+ Iteration 16 RMS(Cart)=  0.00000333 RMS(Int)=  0.01732781
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01732869
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01732919
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01732947
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.041270    0.455142    0.379558
+      2          6           0       -1.445751    0.204269    0.437073
+      3          6           0       -2.199022    1.067707   -0.577058
+      4          8           0        0.553820    1.522939    0.480522
+      5          8           0        0.739934   -0.636524    0.077922
+      6          1           0       -1.649352   -0.830832    0.196769
+      7          1           0       -1.748690    0.369229    1.466817
+      8          1           0       -1.893246    0.835058   -1.591804
+      9          1           0       -3.265748    0.889826   -0.499803
+     10          1           0       -2.010604    2.118677   -0.399126
+     11          1           0        1.659890   -0.393790    0.029132
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509131   0.000000
+     3  C    2.511823   1.530165   0.000000
+     4  O    1.188736   2.395634   2.983932   0.000000
+     5  O    1.330732   2.369206   3.459893   2.204542   0.000000
+     6  H    2.131981   1.081958   2.122591   3.236468   2.400118
+     7  H    2.096061   1.085982   2.206376   2.757785   3.022221
+     8  H    2.788002   2.171287   1.085050   3.279611   3.447778
+     9  H    3.449434   2.158730   1.084212   3.993867   4.325390
+    10  H    2.753885   2.164081   1.082450   2.775780   3.922265
+    11  H    1.861025   3.188902   4.170688   2.258538   0.952690
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750153   0.000000
+     8  H    2.456352   3.097265   0.000000
+     9  H    2.461425   2.537731   1.754773   0.000000
+    10  H    3.030709   2.571169   1.756113   1.759431   0.000000
+    11  H    3.342184   3.777242   4.094176   5.117553   4.468604
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.580308   -0.097522    0.134663
+      2          6           0        0.758161    0.488436    0.512328
+      3          6           0        1.882320   -0.075080   -0.359520
+      4          8           0       -0.820771   -1.260350    0.078985
+      5          8           0       -1.457344    0.823300   -0.257441
+      6          1           0        0.740109    1.560294    0.365946
+      7          1           0        0.889568    0.303056    1.574272
+      8          1           0        1.728516    0.173719   -1.404401
+      9          1           0        2.836105    0.339861   -0.053524
+     10          1           0        1.930681   -1.152871   -0.271607
+     11          1           0       -2.261102    0.377343   -0.507871
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2782995           3.8835140           3.1084030
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8470747720 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.53D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999679   -0.022489   -0.000721    0.011638 Ang=  -2.90 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522883.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843121121     A.U. after   12 cycles
+            NFock= 12  Conv=0.39D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000758876    0.002364530   -0.017791395
+      2        6           0.001351184   -0.009783123   -0.001865623
+      3        6          -0.000178550    0.007407432    0.006010410
+      4        8           0.000027701   -0.000579629    0.006526713
+      5        8           0.000785295   -0.001172417    0.005494488
+      6        1           0.003439631   -0.002386724    0.004424970
+      7        1          -0.004708294    0.004223612   -0.002824109
+      8        1           0.000740124   -0.000851797    0.000914875
+      9        1           0.000108711   -0.000096206    0.000140932
+     10        1          -0.000769316    0.000792000   -0.000861457
+     11        1          -0.000037610    0.000082322   -0.000169804
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017791395 RMS     0.004536380
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007639080 RMS     0.002633609
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00283   0.02134   0.02258   0.05401   0.05830
+     Eigenvalues ---    0.06274   0.06657   0.10280   0.12177   0.15472
+     Eigenvalues ---    0.16942   0.17805   0.18901   0.23234   0.28005
+     Eigenvalues ---    0.30226   0.36759   0.39099   0.41515   0.43302
+     Eigenvalues ---    0.44678   0.46811   0.48294   0.53301   0.57442
+     Eigenvalues ---    1.086651000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64031408D-03 EMin= 2.83180981D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03536122 RMS(Int)=  0.00139863
+ Iteration  2 RMS(Cart)=  0.00126395 RMS(Int)=  0.00046733
+ Iteration  3 RMS(Cart)=  0.00000106 RMS(Int)=  0.00046733
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00046733
+ Iteration  1 RMS(Cart)=  0.00000399 RMS(Int)=  0.00000285
+ Iteration  2 RMS(Cart)=  0.00000226 RMS(Int)=  0.00000318
+ Iteration  3 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000361
+ Iteration  4 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000391
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85184   0.00036   0.00000   0.00004   0.00004   2.85188
+    R2        2.24639   0.00005   0.00000  -0.00063  -0.00063   2.24576
+    R3        2.51472   0.00008   0.00000  -0.00064  -0.00064   2.51408
+    R4        2.89159   0.00003   0.00000  -0.00010  -0.00010   2.89149
+    R5        2.04460   0.00065   0.00000   0.00018   0.00018   2.04478
+    R6        2.05221  -0.00072   0.00000  -0.00219  -0.00219   2.05002
+    R7        2.05045  -0.00046   0.00000   0.00038   0.00038   2.05082
+    R8        2.04886  -0.00008   0.00000   0.00171   0.00171   2.05057
+    R9        2.04553   0.00049   0.00000  -0.00026  -0.00026   2.04527
+   R10        1.80032  -0.00001   0.00000  -0.00033  -0.00033   1.79999
+    A1        2.17845  -0.00097   0.00000  -0.00366  -0.00464   2.17381
+    A2        1.97099   0.00115   0.00000   0.00593   0.00495   1.97594
+    A3        2.12912   0.00038   0.00000   0.00508   0.00411   2.13323
+    A4        1.94551  -0.00197   0.00000  -0.00923  -0.01007   1.93544
+    A5        1.91346  -0.00286   0.00000  -0.00061  -0.00109   1.91237
+    A6        1.86059   0.00492   0.00000   0.01010   0.00868   1.86927
+    A7        1.87549   0.00752   0.00000   0.05933   0.05973   1.93522
+    A8        1.98821  -0.00730   0.00000  -0.06671  -0.06662   1.92159
+    A9        1.87908  -0.00042   0.00000   0.00811   0.00911   1.88820
+   A10        1.93917  -0.00235   0.00000  -0.00022  -0.00022   1.93895
+   A11        1.92254  -0.00027   0.00000   0.00008   0.00008   1.92263
+   A12        1.93182   0.00236   0.00000   0.00106   0.00106   1.93288
+   A13        1.88465   0.00086   0.00000  -0.00219  -0.00219   1.88246
+   A14        1.88899   0.00006   0.00000   0.00256   0.00256   1.89155
+   A15        1.89530  -0.00066   0.00000  -0.00137  -0.00137   1.89393
+   A16        1.88554  -0.00009   0.00000   0.00001   0.00001   1.88555
+    D1        0.94537  -0.00141   0.00000   0.08110   0.08099   1.02636
+    D2        3.01976   0.00485   0.00000   0.14867   0.14853  -3.11490
+    D3       -1.23419   0.00558   0.00000   0.16341   0.16351  -1.07068
+    D4       -2.09440  -0.00764   0.00000   0.00000  -0.00000  -2.09440
+    D5       -0.02001  -0.00138   0.00000   0.06756   0.06754   0.04753
+    D6        2.00922  -0.00065   0.00000   0.08230   0.08253   2.09175
+    D7        3.10607   0.00281   0.00000   0.02982   0.03000   3.13607
+    D8        0.06303  -0.00313   0.00000  -0.04809  -0.04827   0.01477
+    D9        1.07964   0.00035   0.00000   0.02276   0.02248   1.10211
+   D10       -3.11587  -0.00026   0.00000   0.01995   0.01966  -3.09621
+   D11       -1.01961   0.00026   0.00000   0.01897   0.01869  -1.00093
+   D12       -1.01726   0.00024   0.00000  -0.00883  -0.00925  -1.02652
+   D13        1.07041  -0.00037   0.00000  -0.01165  -0.01207   1.05834
+   D14       -3.11651   0.00015   0.00000  -0.01262  -0.01304  -3.12956
+   D15       -3.09720   0.00006   0.00000  -0.01899  -0.01828  -3.11548
+   D16       -1.00952  -0.00055   0.00000  -0.02181  -0.02110  -1.03062
+   D17        1.08674  -0.00003   0.00000  -0.02278  -0.02207   1.06466
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005102     0.000450     NO
+ RMS     Force            0.001971     0.000300     NO
+ Maximum Displacement     0.127737     0.001800     NO
+ RMS     Displacement     0.035304     0.001200     NO
+ Predicted change in Energy=-1.428883D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039091    0.449758    0.360428
+      2          6           0       -1.445980    0.189081    0.424838
+      3          6           0       -2.197803    1.064982   -0.579550
+      4          8           0        0.546398    1.507924    0.548117
+      5          8           0        0.747812   -0.630444    0.042899
+      6          1           0       -1.638142   -0.859860    0.241439
+      7          1           0       -1.766979    0.420547    1.434902
+      8          1           0       -1.907741    0.828219   -1.598163
+      9          1           0       -3.266919    0.901540   -0.491495
+     10          1           0       -1.994564    2.113063   -0.401735
+     11          1           0        1.667326   -0.383108    0.018320
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509151   0.000000
+     3  C    2.503148   1.530109   0.000000
+     4  O    1.188404   2.392512   2.999745   0.000000
+     5  O    1.330393   2.372808   3.455221   2.206452   0.000000
+     6  H    2.131282   1.082052   2.166162   3.236150   2.405166
+     7  H    2.101721   1.084825   2.158453   2.705640   3.060461
+     8  H    2.787376   2.171233   1.085249   3.330363   3.445685
+     9  H    3.443774   2.159417   1.085115   3.998735   4.330198
+    10  H    2.735549   2.164688   1.082311   2.779371   3.904504
+    11  H    1.860606   3.191447   4.170568   2.261232   0.952516
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755105   0.000000
+     8  H    2.511261   3.063575   0.000000
+     9  H    2.508513   2.488409   1.754267   0.000000
+    10  H    3.062512   2.507915   1.757784   1.759184   0.000000
+    11  H    3.347117   3.800923   4.106269   5.124159   4.451602
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.574833   -0.098883    0.109735
+      2          6           0        0.759862    0.468843    0.526641
+      3          6           0        1.881972   -0.061522   -0.368241
+      4          8           0       -0.832740   -1.258435    0.074708
+      5          8           0       -1.452933    0.834314   -0.248077
+      6          1           0        0.719763    1.549695    0.495188
+      7          1           0        0.928245    0.166056    1.554655
+      8          1           0        1.743322    0.254433   -1.397180
+      9          1           0        2.840798    0.317641   -0.030065
+     10          1           0        1.912404   -1.143146   -0.344571
+     11          1           0       -2.261149    0.397662   -0.499886
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2699198           3.8757502           3.1087339
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8277868303 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999895   -0.014398   -0.000387    0.001644 Ang=  -1.66 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522897.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844537843     A.U. after   11 cycles
+            NFock= 11  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000562248    0.000142673   -0.001732290
+      2        6           0.001039302   -0.001815671   -0.000578003
+      3        6          -0.001725043    0.000619874   -0.000044397
+      4        8           0.000616531    0.000306354    0.000699561
+      5        8          -0.000285324   -0.000082161    0.001150466
+      6        1           0.000023812    0.000043984    0.000497969
+      7        1          -0.000088437    0.000268505   -0.000101285
+      8        1           0.000101862    0.000120996    0.000162732
+      9        1           0.000619969    0.000108107    0.000008164
+     10        1           0.000116763    0.000199207    0.000026779
+     11        1           0.000142815    0.000088133   -0.000089695
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001815671 RMS     0.000666601
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001090478 RMS     0.000382277
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.43D-03 R= 9.91D-01
+ TightC=F SS=  1.41D+00  RLast= 2.85D-01 DXNew= 2.7941D+00 8.5497D-01
+ Trust test= 9.91D-01 RLast= 2.85D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00283   0.02156   0.02248   0.05454   0.05810
+     Eigenvalues ---    0.06267   0.06654   0.10232   0.12092   0.15463
+     Eigenvalues ---    0.16951   0.17853   0.18860   0.23494   0.28054
+     Eigenvalues ---    0.30241   0.36827   0.39107   0.41532   0.43307
+     Eigenvalues ---    0.44679   0.46814   0.48303   0.53345   0.57445
+     Eigenvalues ---    1.086761000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.91444176D-05 EMin= 2.83104371D-03
+ Quartic linear search produced a step of  0.07528.
+ Iteration  1 RMS(Cart)=  0.00483569 RMS(Int)=  0.00004324
+ Iteration  2 RMS(Cart)=  0.00001906 RMS(Int)=  0.00003876
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003876
+ Iteration  1 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000083
+ Iteration  2 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000092
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85188  -0.00001   0.00000  -0.00061  -0.00061   2.85127
+    R2        2.24576   0.00065  -0.00005   0.00055   0.00050   2.24626
+    R3        2.51408  -0.00033  -0.00005  -0.00040  -0.00045   2.51363
+    R4        2.89149   0.00093  -0.00001   0.00250   0.00250   2.89398
+    R5        2.04478  -0.00013   0.00001  -0.00051  -0.00050   2.04428
+    R6        2.05002  -0.00001  -0.00016   0.00026   0.00009   2.05011
+    R7        2.05082  -0.00015   0.00003  -0.00029  -0.00027   2.05056
+    R8        2.05057  -0.00063   0.00013  -0.00170  -0.00157   2.04900
+    R9        2.04527   0.00022  -0.00002   0.00043   0.00041   2.04568
+   R10        1.79999   0.00016  -0.00002   0.00036   0.00033   1.80033
+    A1        2.17381   0.00051  -0.00035   0.00226   0.00183   2.17564
+    A2        1.97594  -0.00030   0.00037  -0.00160  -0.00132   1.97463
+    A3        2.13323  -0.00019   0.00031  -0.00060  -0.00038   2.13286
+    A4        1.93544   0.00067  -0.00076   0.00438   0.00354   1.93898
+    A5        1.91237  -0.00025  -0.00008   0.00182   0.00168   1.91405
+    A6        1.86927  -0.00017   0.00065  -0.00385  -0.00330   1.86596
+    A7        1.93522   0.00041   0.00450  -0.00021   0.00430   1.93952
+    A8        1.92159  -0.00073  -0.00501  -0.00081  -0.00581   1.91578
+    A9        1.88820   0.00003   0.00069  -0.00158  -0.00081   1.88739
+   A10        1.93895  -0.00004  -0.00002   0.00080   0.00078   1.93973
+   A11        1.92263   0.00000   0.00001  -0.00022  -0.00022   1.92241
+   A12        1.93288  -0.00007   0.00008  -0.00204  -0.00196   1.93092
+   A13        1.88246   0.00009  -0.00016   0.00143   0.00127   1.88373
+   A14        1.89155  -0.00002   0.00019  -0.00064  -0.00045   1.89110
+   A15        1.89393   0.00004  -0.00010   0.00076   0.00065   1.89458
+   A16        1.88555  -0.00005   0.00000  -0.00032  -0.00032   1.88523
+    D1        1.02636  -0.00022   0.00610   0.00328   0.00936   1.03572
+    D2       -3.11490   0.00058   0.01118   0.00718   0.01835  -3.09655
+    D3       -1.07068   0.00038   0.01231   0.00412   0.01644  -1.05424
+    D4       -2.09440  -0.00109  -0.00000   0.00000   0.00000  -2.09440
+    D5        0.04753  -0.00029   0.00508   0.00390   0.00899   0.05652
+    D6        2.09175  -0.00049   0.00621   0.00085   0.00708   2.09882
+    D7        3.13607   0.00035   0.00226  -0.00142   0.00085   3.13692
+    D8        0.01477  -0.00051  -0.00363  -0.00465  -0.00829   0.00648
+    D9        1.10211   0.00015   0.00169  -0.00314  -0.00146   1.10065
+   D10       -3.09621   0.00024   0.00148  -0.00098   0.00048  -3.09573
+   D11       -1.00093   0.00025   0.00141  -0.00149  -0.00010  -1.00103
+   D12       -1.02652  -0.00027  -0.00070  -0.00832  -0.00906  -1.03557
+   D13        1.05834  -0.00018  -0.00091  -0.00616  -0.00711   1.05123
+   D14       -3.12956  -0.00017  -0.00098  -0.00667  -0.00769  -3.13725
+   D15       -3.11548  -0.00010  -0.00138  -0.00570  -0.00702  -3.12250
+   D16       -1.03062  -0.00001  -0.00159  -0.00354  -0.00508  -1.03570
+   D17        1.06466  -0.00000  -0.00166  -0.00405  -0.00566   1.05901
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000935     0.000450     NO
+ RMS     Force            0.000290     0.000300     YES
+ Maximum Displacement     0.017547     0.001800     NO
+ RMS     Displacement     0.004834     0.001200     NO
+ Predicted change in Energy=-1.675700D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040453    0.449732    0.359326
+      2          6           0       -1.444350    0.188952    0.421887
+      3          6           0       -2.200532    1.064572   -0.581486
+      4          8           0        0.550303    1.505075    0.557403
+      5          8           0        0.747958   -0.630798    0.041190
+      6          1           0       -1.637330   -0.860894    0.246250
+      7          1           0       -1.764350    0.427023    1.430783
+      8          1           0       -1.910904    0.831042   -1.600818
+      9          1           0       -3.268273    0.898699   -0.491532
+     10          1           0       -1.998430    2.112702   -0.401358
+     11          1           0        1.667954   -0.384404    0.018355
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508827   0.000000
+     3  C    2.507024   1.531430   0.000000
+     4  O    1.188668   2.393571   3.009685   0.000000
+     5  O    1.330157   2.371315   3.457687   2.206240   0.000000
+     6  H    2.132014   1.081788   2.170198   3.237339   2.405118
+     7  H    2.099012   1.084873   2.155447   2.698632   3.059681
+     8  H    2.792017   2.172852   1.085108   3.342122   3.450031
+     9  H    3.445751   2.159808   1.084286   4.006180   4.330504
+    10  H    2.738824   2.164613   1.082528   2.790067   3.907082
+    11  H    1.860324   3.190300   4.174270   2.260497   0.952693
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754418   0.000000
+     8  H    2.519751   3.061914   0.000000
+     9  H    2.510072   2.485871   1.754293   0.000000
+    10  H    3.064647   2.500610   1.757561   1.759101   0.000000
+    11  H    3.347220   3.799222   4.111844   5.125688   4.455791
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.575224   -0.099380    0.106430
+      2          6           0        0.759701    0.464010    0.527294
+      3          6           0        1.886227   -0.060390   -0.367816
+      4          8           0       -0.839663   -1.257767    0.072651
+      5          8           0       -1.450463    0.838116   -0.246237
+      6          1           0        0.720072    1.544953    0.511228
+      7          1           0        0.927202    0.147349    1.551315
+      8          1           0        1.750712    0.260097   -1.395621
+      9          1           0        2.842806    0.316901   -0.023889
+     10          1           0        1.915903   -1.142352   -0.349262
+     11          1           0       -2.259915    0.404819   -0.500532
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2719921           3.8671598           3.1027613
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7641702257 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.48D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999997   -0.002154    0.000417    0.000890 Ang=  -0.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844555264     A.U. after   11 cycles
+            NFock= 11  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000167257    0.000072270   -0.000651220
+      2        6           0.000205542   -0.000503456   -0.000195209
+      3        6          -0.000349759    0.000251069    0.000142702
+      4        8           0.000066054    0.000084337    0.000042524
+      5        8           0.000104594   -0.000044759    0.000537649
+      6        1           0.000024719    0.000023367    0.000006974
+      7        1          -0.000026985   -0.000010036    0.000038251
+      8        1           0.000021777    0.000035692    0.000047867
+      9        1           0.000109713    0.000029862    0.000031023
+     10        1           0.000025132    0.000092765   -0.000012290
+     11        1          -0.000013531   -0.000031112    0.000011728
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000651220 RMS     0.000201828
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000549317 RMS     0.000138041
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.74D-05 DEPred=-1.68D-05 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 3.60D-02 DXNew= 2.7941D+00 1.0806D-01
+ Trust test= 1.04D+00 RLast= 3.60D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.02160   0.02299   0.05406   0.05794
+     Eigenvalues ---    0.06241   0.06662   0.10247   0.12099   0.15389
+     Eigenvalues ---    0.16895   0.17825   0.18828   0.23242   0.28187
+     Eigenvalues ---    0.30242   0.36262   0.39094   0.41221   0.42861
+     Eigenvalues ---    0.44679   0.46818   0.48299   0.53265   0.57438
+     Eigenvalues ---    1.084201000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.00318770D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98560    0.01440
+ Iteration  1 RMS(Cart)=  0.00080998 RMS(Int)=  0.00000043
+ Iteration  2 RMS(Cart)=  0.00000045 RMS(Int)=  0.00000010
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000029
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85127   0.00001   0.00001  -0.00010  -0.00009   2.85118
+    R2        2.24626   0.00011  -0.00001   0.00013   0.00012   2.24638
+    R3        2.51363  -0.00002   0.00001  -0.00008  -0.00007   2.51356
+    R4        2.89398   0.00019  -0.00004   0.00054   0.00050   2.89449
+    R5        2.04428  -0.00003   0.00001  -0.00004  -0.00004   2.04425
+    R6        2.05011   0.00004  -0.00000   0.00014   0.00014   2.05025
+    R7        2.05056  -0.00005   0.00000  -0.00010  -0.00010   2.05046
+    R8        2.04900  -0.00011   0.00002  -0.00035  -0.00033   2.04867
+    R9        2.04568   0.00009  -0.00001   0.00024   0.00023   2.04591
+   R10        1.80033  -0.00002  -0.00000  -0.00003  -0.00004   1.80029
+    A1        2.17564  -0.00002  -0.00003  -0.00001  -0.00004   2.17561
+    A2        1.97463   0.00007   0.00002   0.00016   0.00018   1.97480
+    A3        2.13286  -0.00005   0.00001  -0.00014  -0.00013   2.13272
+    A4        1.93898   0.00014  -0.00005   0.00071   0.00066   1.93964
+    A5        1.91405  -0.00007  -0.00002  -0.00017  -0.00019   1.91386
+    A6        1.86596  -0.00003   0.00005  -0.00007  -0.00003   1.86594
+    A7        1.93952   0.00018  -0.00006  -0.00008  -0.00014   1.93937
+    A8        1.91578  -0.00025   0.00008  -0.00021  -0.00013   1.91565
+    A9        1.88739   0.00001   0.00001  -0.00020  -0.00019   1.88720
+   A10        1.93973  -0.00001  -0.00001  -0.00004  -0.00005   1.93969
+   A11        1.92241  -0.00002   0.00000  -0.00020  -0.00020   1.92221
+   A12        1.93092   0.00002   0.00003  -0.00004  -0.00001   1.93091
+   A13        1.88373   0.00004  -0.00002   0.00050   0.00048   1.88421
+   A14        1.89110  -0.00002   0.00001  -0.00026  -0.00026   1.89084
+   A15        1.89458  -0.00000  -0.00001   0.00006   0.00005   1.89463
+   A16        1.88523   0.00004   0.00000   0.00014   0.00015   1.88538
+    D1        1.03572  -0.00020  -0.00013   0.00080   0.00067   1.03639
+    D2       -3.09655   0.00007  -0.00026   0.00107   0.00080  -3.09574
+    D3       -1.05424   0.00003  -0.00024   0.00070   0.00046  -1.05377
+    D4       -2.09440  -0.00055  -0.00000   0.00000   0.00000  -2.09440
+    D5        0.05652  -0.00028  -0.00013   0.00026   0.00013   0.05665
+    D6        2.09882  -0.00031  -0.00010  -0.00010  -0.00020   2.09862
+    D7        3.13692   0.00018  -0.00001   0.00094   0.00092   3.13784
+    D8        0.00648  -0.00015   0.00012   0.00015   0.00027   0.00675
+    D9        1.10065   0.00007   0.00002   0.00087   0.00090   1.10155
+   D10       -3.09573   0.00009  -0.00001   0.00134   0.00133  -3.09439
+   D11       -1.00103   0.00009   0.00000   0.00126   0.00126  -0.99977
+   D12       -1.03557  -0.00007   0.00013   0.00065   0.00078  -1.03480
+   D13        1.05123  -0.00004   0.00010   0.00111   0.00122   1.05245
+   D14       -3.13725  -0.00005   0.00011   0.00103   0.00114  -3.13611
+   D15       -3.12250  -0.00003   0.00010   0.00109   0.00119  -3.12131
+   D16       -1.03570  -0.00001   0.00007   0.00155   0.00163  -1.03407
+   D17        1.05901  -0.00001   0.00008   0.00147   0.00155   1.06056
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000192     0.000450     YES
+ RMS     Force            0.000054     0.000300     YES
+ Maximum Displacement     0.002584     0.001800     NO
+ RMS     Displacement     0.000810     0.001200     YES
+ Predicted change in Energy=-2.487611D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040666    0.449675    0.359252
+      2          6           0       -1.444122    0.189025    0.421493
+      3          6           0       -2.201050    1.064638   -0.581728
+      4          8           0        0.550613    1.504866    0.558271
+      5          8           0        0.748310   -0.630702    0.041067
+      6          1           0       -1.636949   -0.860811    0.245743
+      7          1           0       -1.764242    0.426759    1.430510
+      8          1           0       -1.912271    0.830693   -1.601151
+      9          1           0       -3.268571    0.899233   -0.490418
+     10          1           0       -1.998261    2.112882   -0.402301
+     11          1           0        1.668377   -0.384558    0.019261
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508777   0.000000
+     3  C    2.507771   1.531696   0.000000
+     4  O    1.188731   2.393557   3.010822   0.000000
+     5  O    1.330119   2.371378   3.458436   2.206181   0.000000
+     6  H    2.131818   1.081769   2.170316   3.237210   2.405058
+     7  H    2.099002   1.084947   2.155643   2.698457   3.059689
+     8  H    2.793263   2.173014   1.085056   3.344161   3.451267
+     9  H    3.446025   2.159766   1.084111   4.006583   4.331109
+    10  H    2.739242   2.164933   1.082651   2.790904   3.907363
+    11  H    1.860372   3.190366   4.175383   2.260498   0.952672
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754341   0.000000
+     8  H    2.519524   3.062033   0.000000
+     9  H    2.510354   2.485197   1.754416   0.000000
+    10  H    3.064858   2.501395   1.757454   1.759089   0.000000
+    11  H    3.347131   3.799043   4.113832   5.126533   4.456362
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.575341   -0.099353    0.106138
+      2          6           0        0.759647    0.463553    0.527267
+      3          6           0        1.886949   -0.060226   -0.367684
+      4          8           0       -0.840200   -1.257714    0.072465
+      5          8           0       -1.450517    0.838289   -0.246157
+      6          1           0        0.720004    1.544484    0.511756
+      7          1           0        0.926954    0.146537    1.551288
+      8          1           0        1.752360    0.261543   -1.395155
+      9          1           0        2.843150    0.316036   -0.022136
+     10          1           0        1.916027   -1.142353   -0.350677
+     11          1           0       -2.260295    0.405303   -0.499862
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2733416           3.8655163           3.1017054
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7519135705 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.48D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000184    0.000059    0.000051 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844555543     A.U. after    9 cycles
+            NFock=  9  Conv=0.54D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000073761    0.000244914   -0.000574626
+      2        6           0.000076157   -0.000482770   -0.000234507
+      3        6          -0.000068261    0.000311449    0.000279744
+      4        8           0.000005692    0.000012621   -0.000001832
+      5        8           0.000052167   -0.000109256    0.000520565
+      6        1           0.000005594    0.000006995   -0.000004704
+      7        1           0.000008390   -0.000004692   -0.000009675
+      8        1          -0.000000757    0.000004904    0.000014751
+      9        1          -0.000000793    0.000006213    0.000005833
+     10        1          -0.000000012    0.000012735    0.000002046
+     11        1          -0.000004415   -0.000003111    0.000002405
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000574626 RMS     0.000187167
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000535121 RMS     0.000124478
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.80D-07 DEPred=-2.49D-07 R= 1.12D+00
+ Trust test= 1.12D+00 RLast= 4.21D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00281   0.02178   0.02288   0.05385   0.05823
+     Eigenvalues ---    0.06221   0.06642   0.10263   0.12104   0.15324
+     Eigenvalues ---    0.16641   0.17725   0.18805   0.22704   0.27789
+     Eigenvalues ---    0.30262   0.35326   0.39181   0.40783   0.42444
+     Eigenvalues ---    0.44611   0.46833   0.48172   0.53261   0.57430
+     Eigenvalues ---    1.082851000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-1.20274893D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.16830   -0.17771    0.00941
+ Iteration  1 RMS(Cart)=  0.00016184 RMS(Int)=  0.00000009
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85118   0.00001  -0.00001   0.00002   0.00001   2.85118
+    R2        2.24638   0.00001   0.00002   0.00001   0.00002   2.24640
+    R3        2.51356  -0.00001  -0.00001  -0.00002  -0.00002   2.51354
+    R4        2.89449   0.00003   0.00006   0.00001   0.00007   2.89456
+    R5        2.04425  -0.00001  -0.00000  -0.00001  -0.00001   2.04424
+    R6        2.05025  -0.00001   0.00002  -0.00005  -0.00003   2.05023
+    R7        2.05046  -0.00002  -0.00001  -0.00002  -0.00004   2.05042
+    R8        2.04867   0.00000  -0.00004   0.00002  -0.00002   2.04866
+    R9        2.04591   0.00001   0.00004   0.00000   0.00004   2.04595
+   R10        1.80029  -0.00001  -0.00001   0.00000  -0.00001   1.80028
+    A1        2.17561  -0.00001  -0.00002   0.00000  -0.00002   2.17559
+    A2        1.97480   0.00002   0.00004   0.00000   0.00004   1.97485
+    A3        2.13272  -0.00001  -0.00002  -0.00000  -0.00002   2.13270
+    A4        1.93964   0.00004   0.00008   0.00008   0.00016   1.93980
+    A5        1.91386  -0.00002  -0.00005  -0.00002  -0.00007   1.91379
+    A6        1.86594  -0.00001   0.00003  -0.00007  -0.00004   1.86590
+    A7        1.93937   0.00020  -0.00006  -0.00001  -0.00007   1.93930
+    A8        1.91565  -0.00022   0.00003  -0.00001   0.00002   1.91568
+    A9        1.88720   0.00001  -0.00002   0.00003   0.00000   1.88721
+   A10        1.93969  -0.00000  -0.00002   0.00001  -0.00001   1.93968
+   A11        1.92221   0.00000  -0.00003   0.00000  -0.00003   1.92218
+   A12        1.93091   0.00000   0.00002  -0.00001   0.00000   1.93092
+   A13        1.88421   0.00000   0.00007   0.00001   0.00008   1.88429
+   A14        1.89084  -0.00000  -0.00004   0.00003  -0.00001   1.89083
+   A15        1.89463  -0.00000   0.00000  -0.00004  -0.00004   1.89460
+   A16        1.88538   0.00000   0.00003  -0.00003  -0.00000   1.88538
+    D1        1.03639  -0.00022   0.00002  -0.00004  -0.00001   1.03638
+    D2       -3.09574   0.00004  -0.00004  -0.00001  -0.00005  -3.09579
+    D3       -1.05377   0.00003  -0.00008  -0.00003  -0.00011  -1.05388
+    D4       -2.09440  -0.00054   0.00000   0.00000   0.00000  -2.09440
+    D5        0.05665  -0.00028  -0.00006   0.00003  -0.00003   0.05662
+    D6        2.09862  -0.00028  -0.00010   0.00001  -0.00009   2.09853
+    D7        3.13784   0.00015   0.00015  -0.00005   0.00009   3.13794
+    D8        0.00675  -0.00015   0.00012  -0.00001   0.00011   0.00686
+    D9        1.10155   0.00009   0.00016   0.00003   0.00020   1.10175
+   D10       -3.09439   0.00009   0.00022   0.00005   0.00027  -3.09412
+   D11       -0.99977   0.00009   0.00021   0.00000   0.00021  -0.99955
+   D12       -1.03480  -0.00005   0.00022   0.00001   0.00023  -1.03457
+   D13        1.05245  -0.00004   0.00027   0.00003   0.00030   1.05275
+   D14       -3.13611  -0.00005   0.00026  -0.00002   0.00024  -3.13587
+   D15       -3.12131  -0.00004   0.00027  -0.00001   0.00025  -3.12106
+   D16       -1.03407  -0.00004   0.00032   0.00001   0.00033  -1.03374
+   D17        1.06056  -0.00004   0.00031  -0.00004   0.00027   1.06083
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000032     0.000450     YES
+ RMS     Force            0.000009     0.000300     YES
+ Maximum Displacement     0.000517     0.001800     YES
+ RMS     Displacement     0.000162     0.001200     YES
+ Predicted change in Energy=-7.315848D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5088         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1887         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3301         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5317         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0818         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0849         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0851         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0827         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6531         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.1479         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1961         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.1334         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              109.6559         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.9104         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.1179         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              109.7589         -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              108.1288         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1358         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1347         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6332         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9571         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3372         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.5545         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0244         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             59.381          -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)           -177.373          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -60.3769         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -120.0001         -DE/DX =   -0.0005              !
+ ! D5    D(5,1,2,6)              3.2459         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)            120.2421         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)           179.785          -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.3867         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             63.1142         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -177.2957         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -57.2825         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.2895         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.3007         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.6861         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.838          -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.2479         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.7654         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02801341 RMS(Int)=  0.02006051
+ Iteration  2 RMS(Cart)=  0.00073350 RMS(Int)=  0.02005495
+ Iteration  3 RMS(Cart)=  0.00000243 RMS(Int)=  0.02005495
+ Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.02005495
+ Iteration  1 RMS(Cart)=  0.01602617 RMS(Int)=  0.01138508
+ Iteration  2 RMS(Cart)=  0.00914610 RMS(Int)=  0.01270311
+ Iteration  3 RMS(Cart)=  0.00520737 RMS(Int)=  0.01441266
+ Iteration  4 RMS(Cart)=  0.00296098 RMS(Int)=  0.01559415
+ Iteration  5 RMS(Cart)=  0.00168244 RMS(Int)=  0.01631715
+ Iteration  6 RMS(Cart)=  0.00095558 RMS(Int)=  0.01674204
+ Iteration  7 RMS(Cart)=  0.00054262 RMS(Int)=  0.01698753
+ Iteration  8 RMS(Cart)=  0.00030808 RMS(Int)=  0.01712819
+ Iteration  9 RMS(Cart)=  0.00017491 RMS(Int)=  0.01720846
+ Iteration 10 RMS(Cart)=  0.00009929 RMS(Int)=  0.01725416
+ Iteration 11 RMS(Cart)=  0.00005637 RMS(Int)=  0.01728014
+ Iteration 12 RMS(Cart)=  0.00003200 RMS(Int)=  0.01729490
+ Iteration 13 RMS(Cart)=  0.00001817 RMS(Int)=  0.01730328
+ Iteration 14 RMS(Cart)=  0.00001031 RMS(Int)=  0.01730804
+ Iteration 15 RMS(Cart)=  0.00000585 RMS(Int)=  0.01731075
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01731228
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01731315
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01731365
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01731393
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.034583    0.449798    0.419788
+      2          6           0       -1.454735    0.213340    0.469895
+      3          6           0       -2.178554    1.047094   -0.592042
+      4          8           0        0.561728    1.492106    0.640933
+      5          8           0        0.713441   -0.600744   -0.034633
+      6          1           0       -1.668515   -0.826453    0.261370
+      7          1           0       -1.772391    0.426767    1.485119
+      8          1           0       -1.853972    0.775207   -1.591195
+      9          1           0       -3.248247    0.881462   -0.531353
+     10          1           0       -1.984636    2.102277   -0.446185
+     11          1           0        1.633796   -0.359153   -0.081697
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508804   0.000000
+     3  C    2.505701   1.531917   0.000000
+     4  O    1.188778   2.393871   3.037665   0.000000
+     5  O    1.330784   2.370289   3.374865   2.204411   0.000000
+     6  H    2.134117   1.081830   2.120998   3.239409   2.410866
+     7  H    2.097764   1.084959   2.205532   2.701057   3.089464
+     8  H    2.777874   2.173287   1.085165   3.366296   3.302687
+     9  H    3.444993   2.159994   1.084141   4.032748   4.258948
+    10  H    2.749152   2.165198   1.082723   2.835155   3.841265
+    11  H    1.861014   3.189204   4.095363   2.258026   0.952699
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754684   0.000000
+     8  H    2.455953   3.097059   0.000000
+     9  H    2.457832   2.539894   1.754582   0.000000
+    10  H    3.029526   2.565603   1.757622   1.759079   0.000000
+    11  H    3.352808   3.830757   3.966092   5.057239   4.391416
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.584681   -0.102829    0.145122
+      2          6           0        0.776107    0.368311    0.595424
+      3          6           0        1.859267   -0.047364   -0.404951
+      4          8           0       -0.900101   -1.242652    0.024685
+      5          8           0       -1.378014    0.892601   -0.243116
+      6          1           0        0.790218    1.448546    0.652413
+      7          1           0        0.929489   -0.024968    1.594895
+      8          1           0        1.683170    0.396686   -1.379319
+      9          1           0        2.832773    0.281071   -0.058862
+     10          1           0        1.879739   -1.123784   -0.519803
+     11          1           0       -2.194627    0.514144   -0.555443
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0231820           3.9039054           3.1657466
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9247377306 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999386   -0.032087   -0.000884    0.014026 Ang=  -4.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522985.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842992500     A.U. after   12 cycles
+            NFock= 12  Conv=0.42D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001024335    0.004480749   -0.016849274
+      2        6           0.001560426   -0.010280020   -0.001503060
+      3        6          -0.000072087    0.007304442    0.005356009
+      4        8           0.000094336   -0.001321761    0.006483419
+      5        8           0.000664501   -0.001942256    0.004843155
+      6        1           0.003199891   -0.002392860    0.004631307
+      7        1          -0.004432890    0.004146456   -0.003097013
+      8        1           0.000739950   -0.000802184    0.001035417
+      9        1           0.000117692   -0.000097648    0.000200299
+     10        1          -0.000755735    0.000793570   -0.000916006
+     11        1          -0.000091750    0.000111512   -0.000184252
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016849274 RMS     0.004462557
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007337133 RMS     0.002548813
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00281   0.02164   0.02289   0.05352   0.05867
+     Eigenvalues ---    0.06220   0.06644   0.10255   0.12130   0.15332
+     Eigenvalues ---    0.16634   0.17710   0.18831   0.22699   0.27752
+     Eigenvalues ---    0.30236   0.35323   0.39177   0.40731   0.42447
+     Eigenvalues ---    0.44606   0.46826   0.48164   0.53250   0.57430
+     Eigenvalues ---    1.082861000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.60655772D-03 EMin= 2.81135807D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03522604 RMS(Int)=  0.00136275
+ Iteration  2 RMS(Cart)=  0.00125426 RMS(Int)=  0.00044058
+ Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00044058
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044058
+ Iteration  1 RMS(Cart)=  0.00000159 RMS(Int)=  0.00000113
+ Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000126
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85123   0.00005   0.00000  -0.00075  -0.00075   2.85048
+    R2        2.24646   0.00009   0.00000   0.00009   0.00009   2.24655
+    R3        2.51482   0.00015   0.00000  -0.00116  -0.00116   2.51366
+    R4        2.89490  -0.00003   0.00000   0.00315   0.00315   2.89805
+    R5        2.04436   0.00077   0.00000   0.00027   0.00027   2.04463
+    R6        2.05028  -0.00078   0.00000  -0.00271  -0.00271   2.04757
+    R7        2.05066  -0.00053   0.00000  -0.00077  -0.00077   2.04990
+    R8        2.04873  -0.00009   0.00000   0.00003   0.00003   2.04876
+    R9        2.04605   0.00051   0.00000   0.00088   0.00088   2.04693
+   R10        1.80034  -0.00005   0.00000  -0.00038  -0.00038   1.79996
+    A1        2.17601  -0.00081   0.00000  -0.00171  -0.00269   2.17333
+    A2        1.97268   0.00074   0.00000   0.00498   0.00400   1.97669
+    A3        2.12877   0.00067   0.00000   0.00491   0.00394   2.13271
+    A4        1.93700  -0.00208   0.00000  -0.00426  -0.00506   1.93194
+    A5        1.91695  -0.00269   0.00000  -0.00165  -0.00226   1.91469
+    A6        1.86424   0.00474   0.00000   0.00725   0.00606   1.87030
+    A7        1.87142   0.00734   0.00000   0.05825   0.05857   1.92999
+    A8        1.98586  -0.00697   0.00000  -0.06604  -0.06591   1.91996
+    A9        1.88765  -0.00046   0.00000   0.00706   0.00804   1.89569
+   A10        1.93968  -0.00239   0.00000  -0.00105  -0.00105   1.93863
+   A11        1.92223  -0.00033   0.00000  -0.00093  -0.00093   1.92130
+   A12        1.93093   0.00241   0.00000   0.00067   0.00067   1.93160
+   A13        1.88429   0.00092   0.00000   0.00094   0.00094   1.88523
+   A14        1.89087   0.00005   0.00000   0.00180   0.00180   1.89267
+   A15        1.89448  -0.00066   0.00000  -0.00140  -0.00140   1.89308
+   A16        1.88545  -0.00011   0.00000  -0.00007  -0.00007   1.88538
+    D1        1.10853  -0.00122   0.00000   0.08106   0.08099   1.18952
+    D2       -3.10836   0.00487   0.00000   0.14940   0.14928  -2.95908
+    D3       -1.06519   0.00557   0.00000   0.16095   0.16104  -0.90415
+    D4       -1.91986  -0.00719   0.00000   0.00000  -0.00000  -1.91987
+    D5        0.14643  -0.00110   0.00000   0.06833   0.06829   0.21472
+    D6        2.18960  -0.00041   0.00000   0.07989   0.08005   2.26965
+    D7        3.08832   0.00265   0.00000   0.02960   0.02974   3.11806
+    D8        0.05645  -0.00303   0.00000  -0.04848  -0.04862   0.00783
+    D9        1.07322   0.00033   0.00000   0.02275   0.02257   1.09579
+   D10       -3.12261  -0.00027   0.00000   0.02264   0.02247  -3.10014
+   D11       -1.02815   0.00024   0.00000   0.02073   0.02055  -1.00760
+   D12       -1.02041   0.00025   0.00000  -0.00897  -0.00942  -1.02983
+   D13        1.06694  -0.00035   0.00000  -0.00907  -0.00952   1.05742
+   D14       -3.12178   0.00016   0.00000  -0.01099  -0.01144  -3.13322
+   D15       -3.10685   0.00005   0.00000  -0.01750  -0.01687  -3.12372
+   D16       -1.01950  -0.00055   0.00000  -0.01761  -0.01698  -1.03648
+   D17        1.07497  -0.00004   0.00000  -0.01952  -0.01890   1.05607
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005114     0.000450     NO
+ RMS     Force            0.001950     0.000300     NO
+ Maximum Displacement     0.127683     0.001800     NO
+ RMS     Displacement     0.035143     0.001200     NO
+ Predicted change in Energy=-1.407161D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.034008    0.446276    0.401988
+      2          6           0       -1.453157    0.199975    0.456511
+      3          6           0       -2.181297    1.044901   -0.596005
+      4          8           0        0.559447    1.467681    0.708500
+      5          8           0        0.721424   -0.591616   -0.066619
+      6          1           0       -1.654433   -0.852289    0.305206
+      7          1           0       -1.786827    0.476644    1.449561
+      8          1           0       -1.872982    0.769357   -1.598860
+      9          1           0       -3.251958    0.892010   -0.520468
+     10          1           0       -1.974065    2.098150   -0.451035
+     11          1           0        1.642340   -0.349389   -0.088780
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508409   0.000000
+     3  C    2.502383   1.533584   0.000000
+     4  O    1.188825   2.391893   3.064663   0.000000
+     5  O    1.330170   2.372569   3.374052   2.206298   0.000000
+     6  H    2.132246   1.081972   2.165432   3.232054   2.418864
+     7  H    2.100898   1.083527   2.159367   2.652608   3.119504
+     8  H    2.782874   2.173707   1.084759   3.424658   3.306198
+     9  H    3.441973   2.160807   1.084157   4.045809   4.265547
+    10  H    2.736548   2.167499   1.083187   2.856693   3.827306
+    11  H    1.860287   3.190806   4.101406   2.260544   0.952498
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758732   0.000000
+     8  H    2.510571   3.063654   0.000000
+     9  H    2.505274   2.490010   1.754865   0.000000
+    10  H    3.062540   2.505315   1.758810   1.758580   0.000000
+    11  H    3.358102   3.848118   3.986154   5.067700   4.381788
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579888   -0.104593    0.118983
+      2          6           0        0.776675    0.339982    0.606207
+      3          6           0        1.865087   -0.030298   -0.408747
+      4          8           0       -0.919329   -1.239021    0.013356
+      5          8           0       -1.371055    0.907087   -0.227298
+      6          1           0        0.768935    1.407353    0.783187
+      7          1           0        0.959825   -0.165292    1.547049
+      8          1           0        1.708350    0.480740   -1.352662
+      9          1           0        2.839894    0.255939   -0.030307
+     10          1           0        1.868603   -1.097625   -0.593390
+     11          1           0       -2.193783    0.543819   -0.540996
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0270324           3.8866188           3.1554808
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8236351720 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999846   -0.017367    0.000268    0.002493 Ang=  -2.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844400489     A.U. after   12 cycles
+            NFock= 12  Conv=0.70D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000357769    0.001533440   -0.001509353
+      2        6           0.000499112   -0.001223113   -0.000825853
+      3        6          -0.000040503    0.000499655    0.000778631
+      4        8           0.000239402   -0.000379016    0.000635109
+      5        8          -0.000315634   -0.000523354    0.000663001
+      6        1           0.000038249   -0.000074313    0.000510708
+      7        1          -0.000275708    0.000234435    0.000036093
+      8        1           0.000023886    0.000000301   -0.000132574
+      9        1           0.000079671   -0.000029535   -0.000079318
+     10        1          -0.000016010   -0.000109958   -0.000019921
+     11        1           0.000125305    0.000071458   -0.000056524
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001533440 RMS     0.000548502
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000750310 RMS     0.000265589
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.41D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 2.82D-01 DXNew= 2.7941D+00 8.4719D-01
+ Trust test= 1.00D+00 RLast= 2.82D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00281   0.02196   0.02286   0.05398   0.05805
+     Eigenvalues ---    0.06223   0.06647   0.10234   0.11957   0.15328
+     Eigenvalues ---    0.16639   0.17735   0.18796   0.22773   0.27841
+     Eigenvalues ---    0.30265   0.35326   0.39193   0.40780   0.42453
+     Eigenvalues ---    0.44616   0.46820   0.48177   0.53268   0.57431
+     Eigenvalues ---    1.082841000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.65527075D-06 EMin= 2.81083860D-03
+ Quartic linear search produced a step of  0.08694.
+ Iteration  1 RMS(Cart)=  0.00441067 RMS(Int)=  0.00004574
+ Iteration  2 RMS(Cart)=  0.00001730 RMS(Int)=  0.00004253
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004253
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000046
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85048  -0.00018  -0.00006  -0.00052  -0.00059   2.84989
+    R2        2.24655  -0.00006   0.00001  -0.00032  -0.00031   2.24624
+    R3        2.51366   0.00004  -0.00010   0.00044   0.00034   2.51400
+    R4        2.89805  -0.00020   0.00027  -0.00061  -0.00034   2.89771
+    R5        2.04463  -0.00001   0.00002  -0.00030  -0.00028   2.04435
+    R6        2.04757   0.00018  -0.00024   0.00049   0.00025   2.04782
+    R7        2.04990   0.00013  -0.00007   0.00038   0.00031   2.05021
+    R8        2.04876  -0.00008   0.00000  -0.00001  -0.00001   2.04875
+    R9        2.04693  -0.00011   0.00008  -0.00037  -0.00029   2.04664
+   R10        1.79996   0.00014  -0.00003   0.00028   0.00025   1.80021
+    A1        2.17333   0.00059  -0.00023   0.00255   0.00222   2.17555
+    A2        1.97669  -0.00069   0.00035  -0.00263  -0.00238   1.97430
+    A3        2.13271   0.00011   0.00034   0.00017   0.00041   2.13312
+    A4        1.93194  -0.00010  -0.00044   0.00119   0.00067   1.93260
+    A5        1.91469  -0.00008  -0.00020   0.00137   0.00111   1.91580
+    A6        1.87030   0.00019   0.00053  -0.00156  -0.00114   1.86916
+    A7        1.92999   0.00052   0.00509  -0.00013   0.00498   1.93497
+    A8        1.91996  -0.00044  -0.00573   0.00097  -0.00475   1.91521
+    A9        1.89569  -0.00011   0.00070  -0.00192  -0.00113   1.89456
+   A10        1.93863   0.00003  -0.00009   0.00145   0.00136   1.93999
+   A11        1.92130   0.00004  -0.00008   0.00048   0.00040   1.92170
+   A12        1.93160  -0.00001   0.00006  -0.00116  -0.00110   1.93050
+   A13        1.88523  -0.00005   0.00008  -0.00068  -0.00060   1.88463
+   A14        1.89267  -0.00002   0.00016  -0.00028  -0.00013   1.89255
+   A15        1.89308   0.00001  -0.00012   0.00017   0.00005   1.89313
+   A16        1.88538  -0.00003  -0.00001   0.00037   0.00036   1.88574
+    D1        1.18952  -0.00002   0.00704   0.00333   0.01037   1.19988
+    D2       -2.95908   0.00052   0.01298   0.00487   0.01784  -2.94125
+    D3       -0.90415   0.00046   0.01400   0.00243   0.01644  -0.88771
+    D4       -1.91987  -0.00075  -0.00000   0.00000   0.00000  -1.91986
+    D5        0.21472  -0.00021   0.00594   0.00154   0.00747   0.22219
+    D6        2.26965  -0.00027   0.00696  -0.00090   0.00607   2.27573
+    D7        3.11806   0.00031   0.00259   0.00030   0.00289   3.12096
+    D8        0.00783  -0.00042  -0.00423  -0.00299  -0.00723   0.00061
+    D9        1.09579   0.00008   0.00196  -0.00542  -0.00347   1.09232
+   D10       -3.10014   0.00006   0.00195  -0.00504  -0.00310  -3.10324
+   D11       -1.00760   0.00009   0.00179  -0.00525  -0.00348  -1.01107
+   D12       -1.02983  -0.00011  -0.00082  -0.00787  -0.00873  -1.03856
+   D13        1.05742  -0.00013  -0.00083  -0.00748  -0.00835   1.04907
+   D14       -3.13322  -0.00010  -0.00099  -0.00769  -0.00873   3.14124
+   D15       -3.12372  -0.00002  -0.00147  -0.00602  -0.00743  -3.13115
+   D16       -1.03648  -0.00004  -0.00148  -0.00563  -0.00705  -1.04352
+   D17        1.05607  -0.00001  -0.00164  -0.00584  -0.00743   1.04864
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000692     0.000450     NO
+ RMS     Force            0.000203     0.000300     YES
+ Maximum Displacement     0.013440     0.001800     NO
+ RMS     Displacement     0.004413     0.001200     NO
+ Predicted change in Energy=-1.396650D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.034482    0.447698    0.400147
+      2          6           0       -1.452157    0.200190    0.454946
+      3          6           0       -2.182051    1.044203   -0.596826
+      4          8           0        0.562327    1.464934    0.715613
+      5          8           0        0.720057   -0.591300   -0.069221
+      6          1           0       -1.653265   -0.853004    0.311129
+      7          1           0       -1.785768    0.482613    1.446540
+      8          1           0       -1.872400    0.772535   -1.600504
+      9          1           0       -3.252317    0.887827   -0.522920
+     10          1           0       -1.978194    2.097531   -0.448833
+     11          1           0        1.641784   -0.351526   -0.090071
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508098   0.000000
+     3  C    2.502557   1.533404   0.000000
+     4  O    1.188659   2.392837   3.071013   0.000000
+     5  O    1.330351   2.370595   3.372754   2.206568   0.000000
+     6  H    2.132661   1.081825   2.168731   3.231919   2.417812
+     7  H    2.099874   1.083660   2.155869   2.648162   3.119292
+     8  H    2.782862   2.174639   1.084922   3.430992   3.305405
+     9  H    3.442210   2.160936   1.084151   4.051978   4.263029
+    10  H    2.737440   2.166434   1.083033   2.865372   3.828116
+    11  H    1.860777   3.189655   4.102021   2.261390   0.952631
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758008   0.000000
+     8  H    2.518876   3.062031   0.000000
+     9  H    2.506610   2.488721   1.754608   0.000000
+    10  H    3.064111   2.497483   1.758736   1.758483   0.000000
+    11  H    3.357051   3.847736   3.986779   5.067107   4.385297
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579425   -0.105612    0.115471
+      2          6           0        0.776546    0.335064    0.606905
+      3          6           0        1.866522   -0.029221   -0.408269
+      4          8           0       -0.925231   -1.238065    0.011178
+      5          8           0       -1.367381    0.910828   -0.224836
+      6          1           0        0.768201    1.399867    0.797878
+      7          1           0        0.959874   -0.181430    1.541754
+      8          1           0        1.710831    0.484443   -1.351118
+      9          1           0        2.840618    0.257048   -0.028045
+     10          1           0        1.871439   -1.095834   -0.596080
+     11          1           0       -2.191923    0.552420   -0.539764
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0256944           3.8847038           3.1533462
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8108380332 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999997   -0.002131    0.000223    0.000893 Ang=  -0.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844414778     A.U. after   10 cycles
+            NFock= 10  Conv=0.97D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000097305    0.000199285   -0.000152800
+      2        6           0.000066364   -0.000151989   -0.000274868
+      3        6          -0.000110483    0.000066457    0.000241038
+      4        8           0.000076181    0.000014909    0.000015914
+      5        8           0.000009492   -0.000149326    0.000128336
+      6        1           0.000034395   -0.000023563    0.000009874
+      7        1          -0.000075339    0.000016474    0.000127978
+      8        1           0.000023423   -0.000005427   -0.000040822
+      9        1           0.000075924    0.000002494   -0.000020276
+     10        1           0.000007567    0.000012650   -0.000033894
+     11        1          -0.000010218    0.000018039   -0.000000479
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000274868 RMS     0.000099975
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000159976 RMS     0.000056371
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.43D-05 DEPred=-1.40D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.65D-02 DXNew= 2.7941D+00 1.0951D-01
+ Trust test= 1.02D+00 RLast= 3.65D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00281   0.02241   0.02324   0.05366   0.05772
+     Eigenvalues ---    0.06221   0.06641   0.10236   0.11777   0.15322
+     Eigenvalues ---    0.16681   0.17736   0.18740   0.22746   0.27411
+     Eigenvalues ---    0.30257   0.35284   0.39139   0.40859   0.42357
+     Eigenvalues ---    0.44600   0.46749   0.47951   0.53302   0.57427
+     Eigenvalues ---    1.082941000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.97283346D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01541   -0.01541
+ Iteration  1 RMS(Cart)=  0.00045460 RMS(Int)=  0.00000015
+ Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000027
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84989  -0.00001  -0.00001  -0.00000  -0.00001   2.84988
+    R2        2.24624   0.00005  -0.00000   0.00001   0.00000   2.24624
+    R3        2.51400   0.00006   0.00001   0.00015   0.00015   2.51415
+    R4        2.89771  -0.00006  -0.00001  -0.00017  -0.00018   2.89754
+    R5        2.04435   0.00002  -0.00000   0.00004   0.00004   2.04439
+    R6        2.04782   0.00014   0.00000   0.00028   0.00028   2.04810
+    R7        2.05021   0.00005   0.00000   0.00009   0.00009   2.05030
+    R8        2.04875  -0.00008  -0.00000  -0.00016  -0.00016   2.04859
+    R9        2.04664   0.00001  -0.00000   0.00002   0.00002   2.04665
+   R10        1.80021  -0.00001   0.00000   0.00001   0.00002   1.80023
+    A1        2.17555   0.00012   0.00003   0.00043   0.00046   2.17601
+    A2        1.97430  -0.00011  -0.00004  -0.00035  -0.00038   1.97392
+    A3        2.13312  -0.00001   0.00001  -0.00008  -0.00007   2.13305
+    A4        1.93260   0.00003   0.00001   0.00028   0.00029   1.93289
+    A5        1.91580  -0.00005   0.00002  -0.00050  -0.00048   1.91532
+    A6        1.86916   0.00002  -0.00002   0.00031   0.00029   1.86944
+    A7        1.93497   0.00008   0.00008   0.00008   0.00016   1.93513
+    A8        1.91521  -0.00008  -0.00007   0.00005  -0.00002   1.91519
+    A9        1.89456  -0.00000  -0.00002  -0.00022  -0.00024   1.89432
+   A10        1.93999  -0.00002   0.00002  -0.00012  -0.00010   1.93989
+   A11        1.92170   0.00001   0.00001   0.00009   0.00010   1.92180
+   A12        1.93050   0.00004  -0.00002   0.00021   0.00019   1.93069
+   A13        1.88463  -0.00000  -0.00001  -0.00005  -0.00006   1.88457
+   A14        1.89255  -0.00002  -0.00000  -0.00022  -0.00022   1.89232
+   A15        1.89313  -0.00000   0.00000   0.00008   0.00008   1.89322
+   A16        1.88574  -0.00003   0.00001  -0.00014  -0.00014   1.88560
+    D1        1.19988  -0.00006   0.00016   0.00001   0.00017   1.20006
+    D2       -2.94125   0.00003   0.00027  -0.00004   0.00024  -2.94101
+    D3       -0.88771   0.00001   0.00025  -0.00040  -0.00014  -0.88785
+    D4       -1.91986  -0.00016   0.00000   0.00000   0.00000  -1.91986
+    D5        0.22219  -0.00007   0.00012  -0.00005   0.00007   0.22226
+    D6        2.27573  -0.00009   0.00009  -0.00041  -0.00032   2.27541
+    D7        3.12096   0.00004   0.00004  -0.00031  -0.00027   3.12069
+    D8        0.00061  -0.00006  -0.00011  -0.00033  -0.00045   0.00016
+    D9        1.09232   0.00000  -0.00005  -0.00056  -0.00062   1.09170
+   D10       -3.10324  -0.00001  -0.00005  -0.00064  -0.00069  -3.10393
+   D11       -1.01107   0.00002  -0.00005  -0.00035  -0.00040  -1.01147
+   D12       -1.03856  -0.00001  -0.00013  -0.00018  -0.00031  -1.03887
+   D13        1.04907  -0.00002  -0.00013  -0.00026  -0.00038   1.04869
+   D14        3.14124   0.00001  -0.00013   0.00004  -0.00009   3.14115
+   D15       -3.13115   0.00000  -0.00011   0.00002  -0.00010  -3.13125
+   D16       -1.04352  -0.00001  -0.00011  -0.00006  -0.00017  -1.04370
+   D17        1.04864   0.00001  -0.00011   0.00023   0.00012   1.04876
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000145     0.000450     YES
+ RMS     Force            0.000043     0.000300     YES
+ Maximum Displacement     0.001319     0.001800     YES
+ RMS     Displacement     0.000455     0.001200     YES
+ Predicted change in Energy=-1.483050D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5081         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1887         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3304         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5334         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0818         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0837         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0849         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.083          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6496         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.1192         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.219          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.73           -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              109.7671         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              107.0948         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.8658         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              109.7335         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.5504         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.153          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1055         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6096         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9812         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4349         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.4686         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.045          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             68.7482         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)           -168.5209         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -50.8621         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -110.0001         -DE/DX =   -0.0002              !
+ ! D5    D(5,1,2,6)             12.7307         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            130.3895         -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)           178.8177         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0348         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             62.5853         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -177.8025         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -57.9301         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -59.5048         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.1074         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.9797         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.4018         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.7895         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.0828         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02815934 RMS(Int)=  0.02005599
+ Iteration  2 RMS(Cart)=  0.00071126 RMS(Int)=  0.02005045
+ Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.02005045
+ Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.02005045
+ Iteration  1 RMS(Cart)=  0.01609818 RMS(Int)=  0.01137736
+ Iteration  2 RMS(Cart)=  0.00918203 RMS(Int)=  0.01269407
+ Iteration  3 RMS(Cart)=  0.00522502 RMS(Int)=  0.01440182
+ Iteration  4 RMS(Cart)=  0.00296953 RMS(Int)=  0.01558163
+ Iteration  5 RMS(Cart)=  0.00168650 RMS(Int)=  0.01630329
+ Iteration  6 RMS(Cart)=  0.00095744 RMS(Int)=  0.01672722
+ Iteration  7 RMS(Cart)=  0.00054343 RMS(Int)=  0.01697204
+ Iteration  8 RMS(Cart)=  0.00030841 RMS(Int)=  0.01711226
+ Iteration  9 RMS(Cart)=  0.00017502 RMS(Int)=  0.01719224
+ Iteration 10 RMS(Cart)=  0.00009931 RMS(Int)=  0.01723775
+ Iteration 11 RMS(Cart)=  0.00005635 RMS(Int)=  0.01726362
+ Iteration 12 RMS(Cart)=  0.00003198 RMS(Int)=  0.01727831
+ Iteration 13 RMS(Cart)=  0.00001815 RMS(Int)=  0.01728665
+ Iteration 14 RMS(Cart)=  0.00001030 RMS(Int)=  0.01729138
+ Iteration 15 RMS(Cart)=  0.00000584 RMS(Int)=  0.01729407
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01729559
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01729646
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01729695
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01729723
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028439    0.441757    0.457601
+      2          6           0       -1.463241    0.224002    0.501197
+      3          6           0       -2.157720    1.025687   -0.606316
+      4          8           0        0.576554    1.441359    0.794323
+      5          8           0        0.680740   -0.551666   -0.141944
+      6          1           0       -1.688665   -0.819304    0.324429
+      7          1           0       -1.792582    0.483701    1.500590
+      8          1           0       -1.814964    0.715303   -1.587955
+      9          1           0       -3.229853    0.871285   -0.561957
+     10          1           0       -1.958578    2.084279   -0.493112
+     11          1           0        1.602370   -0.314701   -0.186855
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508121   0.000000
+     3  C    2.500437   1.533488   0.000000
+     4  O    1.188703   2.393459   3.100134   0.000000
+     5  O    1.331104   2.368955   3.280326   2.204450   0.000000
+     6  H    2.134586   1.081920   2.119031   3.234597   2.429653
+     7  H    2.098978   1.083834   2.205930   2.651175   3.144396
+     8  H    2.767176   2.174774   1.085097   3.452791   3.150348
+     9  H    3.440997   2.161062   1.084101   4.080835   4.182575
+    10  H    2.747721   2.166712   1.083093   2.915087   3.746668
+    11  H    1.861400   3.187725   4.013835   2.258042   0.952666
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758402   0.000000
+     8  H    2.455236   3.097297   0.000000
+     9  H    2.453371   2.543633   1.754682   0.000000
+    10  H    3.028535   2.562080   1.758807   1.758475   0.000000
+    11  H    3.368524   3.874354   3.834340   4.989754   4.304562
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.590193   -0.112448    0.149282
+      2          6           0        0.790934    0.211273    0.661262
+      3          6           0        1.838067   -0.006517   -0.437675
+      4          8           0       -0.993770   -1.210568   -0.061128
+      5          8           0       -1.283790    0.970704   -0.193567
+      6          1           0        0.843628    1.253901    0.945339
+      7          1           0        0.952025   -0.395659    1.544653
+      8          1           0        1.650750    0.638134   -1.290185
+      9          1           0        2.828475    0.218996   -0.058845
+     10          1           0        1.826553   -1.034972   -0.777143
+     11          1           0       -2.113807    0.684669   -0.563471
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8193435           3.9294339           3.2159751
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0307330321 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.998944   -0.042909   -0.001448    0.016343 Ang=  -5.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843011464     A.U. after   12 cycles
+            NFock= 12  Conv=0.57D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001252430    0.006470781   -0.015663833
+      2        6           0.001730702   -0.010643755   -0.001477947
+      3        6          -0.000002718    0.007136118    0.004822285
+      4        8           0.000204476   -0.002064488    0.006348372
+      5        8           0.000542209   -0.002605441    0.004137297
+      6        1           0.002962430   -0.002386359    0.004802602
+      7        1          -0.004158199    0.004009354   -0.003225957
+      8        1           0.000723911   -0.000747330    0.001142411
+      9        1           0.000129452   -0.000079038    0.000251262
+     10        1          -0.000730820    0.000776883   -0.000986640
+     11        1          -0.000149012    0.000133274   -0.000149852
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015663833 RMS     0.004390774
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007119078 RMS     0.002467772
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00281   0.02236   0.02315   0.05322   0.05826
+     Eigenvalues ---    0.06218   0.06642   0.10223   0.11819   0.15330
+     Eigenvalues ---    0.16673   0.17722   0.18768   0.22741   0.27345
+     Eigenvalues ---    0.30228   0.35277   0.39133   0.40798   0.42360
+     Eigenvalues ---    0.44594   0.46740   0.47946   0.53289   0.57426
+     Eigenvalues ---    1.082951000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59587608D-03 EMin= 2.80568116D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03430503 RMS(Int)=  0.00132026
+ Iteration  2 RMS(Cart)=  0.00124770 RMS(Int)=  0.00042054
+ Iteration  3 RMS(Cart)=  0.00000099 RMS(Int)=  0.00042054
+ Iteration  1 RMS(Cart)=  0.00000553 RMS(Int)=  0.00000392
+ Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000438
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00000497
+ Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000537
+ Iteration  5 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000562
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84994  -0.00021   0.00000  -0.00159  -0.00159   2.84835
+    R2        2.24632   0.00016   0.00000  -0.00021  -0.00021   2.24611
+    R3        2.51542   0.00024   0.00000   0.00065   0.00065   2.51608
+    R4        2.89787  -0.00013   0.00000   0.00101   0.00101   2.89888
+    R5        2.04453   0.00090   0.00000   0.00105   0.00105   2.04558
+    R6        2.04815  -0.00075   0.00000  -0.00020  -0.00020   2.04795
+    R7        2.05054  -0.00059   0.00000   0.00002   0.00002   2.05055
+    R8        2.04865  -0.00011   0.00000  -0.00131  -0.00131   2.04735
+    R9        2.04675   0.00052   0.00000   0.00077   0.00077   2.04752
+   R10        1.80028  -0.00010   0.00000  -0.00016  -0.00016   1.80012
+    A1        2.17646  -0.00058   0.00000   0.00504   0.00402   2.18048
+    A2        1.97139   0.00032   0.00000  -0.00089  -0.00191   1.96948
+    A3        2.12847   0.00090   0.00000   0.00503   0.00400   2.13247
+    A4        1.93005  -0.00202   0.00000  -0.00131  -0.00201   1.92804
+    A5        1.91835  -0.00256   0.00000  -0.00566  -0.00633   1.91202
+    A6        1.86775   0.00451   0.00000   0.00816   0.00721   1.87497
+    A7        1.86687   0.00712   0.00000   0.05921   0.05950   1.92637
+    A8        1.98567  -0.00666   0.00000  -0.06388  -0.06365   1.92202
+    A9        1.89484  -0.00050   0.00000   0.00372   0.00466   1.89950
+   A10        1.93989  -0.00241   0.00000  -0.00192  -0.00192   1.93796
+   A11        1.92183  -0.00037   0.00000  -0.00002  -0.00002   1.92181
+   A12        1.93072   0.00245   0.00000   0.00227   0.00228   1.93300
+   A13        1.88459   0.00096   0.00000   0.00045   0.00045   1.88503
+   A14        1.89236   0.00004   0.00000  -0.00017  -0.00017   1.89219
+   A15        1.89311  -0.00066   0.00000  -0.00064  -0.00064   1.89247
+   A16        1.88565  -0.00014   0.00000  -0.00094  -0.00094   1.88471
+    D1        1.27226  -0.00103   0.00000   0.08286   0.08286   1.35512
+    D2       -2.95364   0.00491   0.00000   0.15137   0.15129  -2.80235
+    D3       -0.89920   0.00551   0.00000   0.15741   0.15754  -0.74167
+    D4       -1.74533  -0.00682   0.00000   0.00000   0.00000  -1.74533
+    D5        0.31196  -0.00088   0.00000   0.06851   0.06842   0.38038
+    D6        2.36640  -0.00029   0.00000   0.07455   0.07467   2.44107
+    D7        3.07114   0.00256   0.00000   0.02829   0.02828   3.09942
+    D8        0.04968  -0.00293   0.00000  -0.05200  -0.05200  -0.00232
+    D9        1.06357   0.00032   0.00000   0.01687   0.01678   1.08035
+   D10       -3.13202  -0.00027   0.00000   0.01618   0.01609  -3.11593
+   D11       -1.03967   0.00024   0.00000   0.01683   0.01674  -1.02292
+   D12       -1.02499   0.00025   0.00000  -0.01144  -0.01189  -1.03688
+   D13        1.06261  -0.00034   0.00000  -0.01212  -0.01258   1.05003
+   D14       -3.12822   0.00017   0.00000  -0.01147  -0.01193  -3.14015
+   D15       -3.11718   0.00005   0.00000  -0.01790  -0.01735  -3.13454
+   D16       -1.02959  -0.00054   0.00000  -0.01858  -0.01804  -1.04763
+   D17        1.06277  -0.00004   0.00000  -0.01794  -0.01739   1.04538
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005076     0.000450     NO
+ RMS     Force            0.001917     0.000300     NO
+ Maximum Displacement     0.122521     0.001800     NO
+ RMS     Displacement     0.034223     0.001200     NO
+ Predicted change in Energy=-1.399689D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028631    0.443419    0.441635
+      2          6           0       -1.460416    0.214353    0.488159
+      3          6           0       -2.162238    1.023773   -0.609799
+      4          8           0        0.582084    1.408880    0.859158
+      5          8           0        0.684025   -0.540338   -0.171095
+      6          1           0       -1.668409   -0.841290    0.369394
+      7          1           0       -1.807259    0.531572    1.464652
+      8          1           0       -1.830684    0.712902   -1.595134
+      9          1           0       -3.233995    0.875163   -0.554767
+     10          1           0       -1.956888    2.081700   -0.497553
+     11          1           0        1.607648   -0.308434   -0.194649
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507281   0.000000
+     3  C    2.498445   1.534022   0.000000
+     4  O    1.188592   2.395066   3.136470   0.000000
+     5  O    1.331450   2.367024   3.277212   2.207094   0.000000
+     6  H    2.129705   1.082474   2.163596   3.219916   2.432416
+     7  H    2.103527   1.083728   2.161392   2.616343   3.167200
+     8  H    2.770939   2.173881   1.085106   3.511323   3.149962
+     9  H    3.438596   2.161006   1.083410   4.104448   4.183507
+    10  H    2.740131   2.169123   1.083502   2.956303   3.735783
+    11  H    1.861031   3.186306   4.019847   2.260854   0.952583
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761709   0.000000
+     8  H    2.510223   3.065244   0.000000
+     9  H    2.500269   2.496333   1.754416   0.000000
+    10  H    3.062464   2.505101   1.759039   1.757842   0.000000
+    11  H    3.366695   3.888506   3.850535   4.997209   4.302372
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.585291   -0.115378    0.121535
+      2          6           0        0.790349    0.175396    0.664636
+      3          6           0        1.847199    0.009761   -0.434845
+      4          8           0       -1.023180   -1.202546   -0.076126
+      5          8           0       -1.269284    0.988707   -0.171568
+      6          1           0        0.816866    1.180992    1.064414
+      7          1           0        0.976513   -0.526071    1.469468
+      8          1           0        1.678760    0.710749   -1.245831
+      9          1           0        2.835835    0.194796   -0.032182
+     10          1           0        1.825022   -0.994693   -0.840501
+     11          1           0       -2.106830    0.726269   -0.541780
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8320925           3.9112677           3.1979924
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8999572401 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999810   -0.019010    0.000718    0.004142 Ang=  -2.23 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844413315     A.U. after   12 cycles
+            NFock= 12  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000106471    0.000808756   -0.001453560
+      2        6           0.000067353   -0.000845226    0.000585730
+      3        6           0.000516748    0.000228407   -0.000295342
+      4        8          -0.000141920   -0.000493768    0.000617286
+      5        8          -0.000068697    0.000154818    0.000427362
+      6        1          -0.000025928    0.000143672    0.000418255
+      7        1           0.000073255    0.000108675   -0.000656503
+      8        1          -0.000075919    0.000040366    0.000163044
+      9        1          -0.000394504   -0.000005995    0.000072923
+     10        1          -0.000073708   -0.000017858    0.000116730
+     11        1           0.000016850   -0.000121846    0.000004076
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001453560 RMS     0.000425581
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000583177 RMS     0.000208481
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.40D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 2.80D-01 DXNew= 2.7941D+00 8.3940D-01
+ Trust test= 1.00D+00 RLast= 2.80D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00281   0.02214   0.02332   0.05366   0.05749
+     Eigenvalues ---    0.06224   0.06635   0.10213   0.11839   0.15323
+     Eigenvalues ---    0.16672   0.17756   0.18807   0.22709   0.27405
+     Eigenvalues ---    0.30256   0.35283   0.39120   0.40851   0.42356
+     Eigenvalues ---    0.44592   0.46762   0.47961   0.53310   0.57427
+     Eigenvalues ---    1.083041000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.77476830D-06 EMin= 2.80583015D-03
+ Quartic linear search produced a step of  0.09082.
+ Iteration  1 RMS(Cart)=  0.00428868 RMS(Int)=  0.00004874
+ Iteration  2 RMS(Cart)=  0.00002243 RMS(Int)=  0.00004366
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004366
+ Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000036
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84835  -0.00002  -0.00014  -0.00013  -0.00028   2.84807
+    R2        2.24611  -0.00025  -0.00002  -0.00023  -0.00025   2.24586
+    R3        2.51608  -0.00025   0.00006  -0.00049  -0.00043   2.51564
+    R4        2.89888   0.00010   0.00009   0.00037   0.00047   2.89935
+    R5        2.04558  -0.00018   0.00010  -0.00075  -0.00066   2.04492
+    R6        2.04795  -0.00058  -0.00002  -0.00112  -0.00114   2.04681
+    R7        2.05055  -0.00018   0.00000  -0.00027  -0.00027   2.05029
+    R8        2.04735   0.00039  -0.00012   0.00093   0.00081   2.04815
+    R9        2.04752  -0.00002   0.00007  -0.00001   0.00006   2.04758
+   R10        1.80012  -0.00001  -0.00001  -0.00012  -0.00014   1.79998
+    A1        2.18048  -0.00014   0.00036  -0.00028  -0.00003   2.18044
+    A2        1.96948   0.00003  -0.00017  -0.00005  -0.00034   1.96914
+    A3        2.13247   0.00013   0.00036   0.00050   0.00075   2.13323
+    A4        1.92804  -0.00011  -0.00018   0.00056   0.00030   1.92834
+    A5        1.91202   0.00006  -0.00057   0.00296   0.00231   1.91434
+    A6        1.87497   0.00008   0.00066  -0.00261  -0.00205   1.87292
+    A7        1.92637   0.00026   0.00540  -0.00151   0.00392   1.93029
+    A8        1.92202  -0.00025  -0.00578   0.00111  -0.00465   1.91737
+    A9        1.89950  -0.00005   0.00042  -0.00052  -0.00000   1.89950
+   A10        1.93796   0.00005  -0.00017   0.00165   0.00147   1.93944
+   A11        1.92181  -0.00002  -0.00000  -0.00026  -0.00026   1.92155
+   A12        1.93300  -0.00009   0.00021  -0.00159  -0.00138   1.93162
+   A13        1.88503   0.00001   0.00004   0.00018   0.00022   1.88526
+   A14        1.89219   0.00007  -0.00002   0.00066   0.00065   1.89284
+   A15        1.89247  -0.00002  -0.00006  -0.00064  -0.00070   1.89177
+   A16        1.88471   0.00019  -0.00009   0.00134   0.00126   1.88597
+    D1        1.35512   0.00018   0.00753   0.00462   0.01214   1.36726
+    D2       -2.80235   0.00048   0.01374   0.00504   0.01877  -2.78358
+    D3       -0.74167   0.00050   0.01431   0.00455   0.01886  -0.72280
+    D4       -1.74533  -0.00041   0.00000   0.00000   0.00000  -1.74533
+    D5        0.38038  -0.00010   0.00621   0.00042   0.00663   0.38702
+    D6        2.44107  -0.00009   0.00678  -0.00007   0.00672   2.44779
+    D7        3.09942   0.00033   0.00257   0.00605   0.00862   3.10804
+    D8       -0.00232  -0.00023  -0.00472   0.00159  -0.00313  -0.00545
+    D9        1.08035   0.00010   0.00152   0.00023   0.00174   1.08209
+   D10       -3.11593   0.00014   0.00146   0.00134   0.00280  -3.11313
+   D11       -1.02292   0.00004   0.00152  -0.00064   0.00087  -1.02205
+   D12       -1.03688  -0.00008  -0.00108  -0.00285  -0.00398  -1.04086
+   D13        1.05003  -0.00004  -0.00114  -0.00174  -0.00293   1.04710
+   D14       -3.14015  -0.00014  -0.00108  -0.00372  -0.00485   3.13819
+   D15       -3.13454  -0.00002  -0.00158  -0.00196  -0.00348  -3.13802
+   D16       -1.04763   0.00001  -0.00164  -0.00084  -0.00243  -1.05006
+   D17        1.04538  -0.00008  -0.00158  -0.00283  -0.00435   1.04103
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000583     0.000450     NO
+ RMS     Force            0.000188     0.000300     YES
+ Maximum Displacement     0.015679     0.001800     NO
+ RMS     Displacement     0.004285     0.001200     NO
+ Predicted change in Energy=-1.451791D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029122    0.444558    0.438986
+      2          6           0       -1.459479    0.213671    0.486035
+      3          6           0       -2.163321    1.023018   -0.611026
+      4          8           0        0.582656    1.405001    0.867455
+      5          8           0        0.684919   -0.537991   -0.174751
+      6          1           0       -1.668298   -0.842135    0.373501
+      7          1           0       -1.805048    0.536528    1.460463
+      8          1           0       -1.834333    0.713236   -1.597409
+      9          1           0       -3.235431    0.874850   -0.553335
+     10          1           0       -1.957819    2.080808   -0.497479
+     11          1           0        1.609534   -0.309846   -0.192440
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507134   0.000000
+     3  C    2.498790   1.534269   0.000000
+     4  O    1.188459   2.394799   3.142007   0.000000
+     5  O    1.331220   2.366448   3.277126   2.207231   0.000000
+     6  H    2.130986   1.082126   2.166366   3.218758   2.435305
+     7  H    2.101441   1.083127   2.157799   2.609029   3.166773
+     8  H    2.773366   2.175044   1.084965   3.520785   3.152166
+     9  H    3.439064   2.161355   1.083837   4.108222   4.184326
+    10  H    2.739017   2.168373   1.083533   2.962055   3.734478
+    11  H    1.861593   3.186414   4.023205   2.262423   0.952511
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760937   0.000000
+     8  H    2.516194   3.063113   0.000000
+     9  H    2.502593   2.493158   1.754789   0.000000
+    10  H    3.063662   2.498334   1.759360   1.757768   0.000000
+    11  H    3.368650   3.886877   3.857571   5.000744   4.305146
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.584870   -0.115661    0.117130
+      2          6           0        0.789874    0.170040    0.664769
+      3          6           0        1.849045    0.012083   -0.433953
+      4          8           0       -1.027379   -1.201186   -0.078463
+      5          8           0       -1.267144    0.991130   -0.168635
+      6          1           0        0.816858    1.169506    1.078695
+      7          1           0        0.974798   -0.542551    1.459238
+      8          1           0        1.685006    0.719813   -1.239780
+      9          1           0        2.837484    0.190812   -0.026835
+     10          1           0        1.825398   -0.989374   -0.846950
+     11          1           0       -2.107661    0.733467   -0.535263
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8375783           3.9079769           3.1948580
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8873380249 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999996   -0.002628    0.000217    0.000673 Ang=  -0.31 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844428006     A.U. after   11 cycles
+            NFock= 11  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000147280   -0.000389778    0.000198533
+      2        6          -0.000132639    0.000394228    0.000199455
+      3        6           0.000116269   -0.000121239   -0.000260773
+      4        8          -0.000061479   -0.000015448   -0.000011968
+      5        8          -0.000025066    0.000167546   -0.000136671
+      6        1           0.000040063   -0.000011760    0.000026968
+      7        1           0.000050571   -0.000041031   -0.000115416
+      8        1          -0.000037598    0.000017266    0.000085395
+      9        1          -0.000106160    0.000016109    0.000002009
+     10        1          -0.000038195   -0.000027260    0.000028234
+     11        1           0.000046955    0.000011366   -0.000015766
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000394228 RMS     0.000137040
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000204861 RMS     0.000072643
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.47D-05 DEPred=-1.45D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.44D-02 DXNew= 2.7941D+00 1.0316D-01
+ Trust test= 1.01D+00 RLast= 3.44D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00280   0.02260   0.02270   0.05358   0.05791
+     Eigenvalues ---    0.06220   0.06622   0.10241   0.11808   0.15321
+     Eigenvalues ---    0.16735   0.17763   0.18804   0.22807   0.27501
+     Eigenvalues ---    0.30257   0.35303   0.39035   0.40896   0.42209
+     Eigenvalues ---    0.44594   0.46704   0.47491   0.53301   0.57455
+     Eigenvalues ---    1.081911000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.41077528D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01853   -0.01853
+ Iteration  1 RMS(Cart)=  0.00052343 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84807   0.00007  -0.00001   0.00017   0.00017   2.84824
+    R2        2.24586  -0.00005  -0.00000   0.00002   0.00001   2.24588
+    R3        2.51564  -0.00005  -0.00001  -0.00017  -0.00018   2.51546
+    R4        2.89935   0.00007   0.00001   0.00007   0.00008   2.89943
+    R5        2.04492   0.00000  -0.00001   0.00005   0.00004   2.04496
+    R6        2.04681  -0.00013  -0.00002  -0.00025  -0.00027   2.04655
+    R7        2.05029  -0.00009  -0.00000  -0.00022  -0.00022   2.05006
+    R8        2.04815   0.00010   0.00001   0.00017   0.00019   2.04834
+    R9        2.04758  -0.00003   0.00000  -0.00002  -0.00002   2.04756
+   R10        1.79998   0.00005  -0.00000   0.00008   0.00007   1.80006
+    A1        2.18044  -0.00013  -0.00000  -0.00042  -0.00042   2.18002
+    A2        1.96914   0.00016  -0.00001   0.00045   0.00045   1.96959
+    A3        2.13323  -0.00003   0.00001  -0.00004  -0.00002   2.13320
+    A4        1.92834   0.00013   0.00001   0.00058   0.00058   1.92892
+    A5        1.91434  -0.00007   0.00004  -0.00046  -0.00042   1.91392
+    A6        1.87292  -0.00004  -0.00004  -0.00009  -0.00013   1.87278
+    A7        1.93029  -0.00008   0.00007   0.00021   0.00028   1.93057
+    A8        1.91737   0.00005  -0.00009  -0.00009  -0.00018   1.91719
+    A9        1.89950   0.00001  -0.00000  -0.00017  -0.00017   1.89933
+   A10        1.93944   0.00000   0.00003   0.00016   0.00018   1.93962
+   A11        1.92155   0.00003  -0.00000  -0.00002  -0.00002   1.92153
+   A12        1.93162  -0.00002  -0.00003  -0.00010  -0.00012   1.93150
+   A13        1.88526  -0.00001   0.00000   0.00006   0.00007   1.88532
+   A14        1.89284   0.00002   0.00001   0.00018   0.00019   1.89303
+   A15        1.89177  -0.00003  -0.00001  -0.00029  -0.00030   1.89147
+   A16        1.88597   0.00001   0.00002  -0.00006  -0.00004   1.88592
+    D1        1.36726   0.00007   0.00023  -0.00027  -0.00004   1.36722
+    D2       -2.78358   0.00001   0.00035   0.00007   0.00042  -2.78316
+    D3       -0.72280  -0.00004   0.00035  -0.00043  -0.00008  -0.72288
+    D4       -1.74533   0.00020   0.00000   0.00000   0.00000  -1.74533
+    D5        0.38702   0.00014   0.00012   0.00034   0.00046   0.38748
+    D6        2.44779   0.00009   0.00012  -0.00016  -0.00004   2.44775
+    D7        3.10804  -0.00008   0.00016  -0.00078  -0.00062   3.10742
+    D8       -0.00545   0.00006  -0.00006  -0.00051  -0.00057  -0.00602
+    D9        1.08209  -0.00004   0.00003  -0.00079  -0.00076   1.08133
+   D10       -3.11313  -0.00003   0.00005  -0.00062  -0.00057  -3.11370
+   D11       -1.02205  -0.00006   0.00002  -0.00105  -0.00104  -1.02309
+   D12       -1.04086   0.00002  -0.00007  -0.00074  -0.00082  -1.04168
+   D13        1.04710   0.00003  -0.00005  -0.00058  -0.00063   1.04647
+   D14        3.13819   0.00000  -0.00009  -0.00101  -0.00110   3.13709
+   D15       -3.13802   0.00002  -0.00006  -0.00061  -0.00067  -3.13869
+   D16       -1.05006   0.00003  -0.00005  -0.00044  -0.00049  -1.05054
+   D17        1.04103   0.00000  -0.00008  -0.00087  -0.00095   1.04007
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000158     0.000450     YES
+ RMS     Force            0.000056     0.000300     YES
+ Maximum Displacement     0.001762     0.001800     YES
+ RMS     Displacement     0.000523     0.001200     YES
+ Predicted change in Energy=-2.208739D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5071         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3312         -DE/DX =   -0.0001              !
+ ! R4    R(2,3)                  1.5343         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0821         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0831         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.085          -DE/DX =   -0.0001              !
+ ! R8    R(3,9)                  1.0838         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0835         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.9303         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.8234         -DE/DX =    0.0002              !
+ ! A3    A(4,1,5)              122.2248         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.4856         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              109.6834         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              107.3102         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.5974         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              109.8571         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              108.8335         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1215         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0969         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6736         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0173         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4515         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3903         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0579         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             78.3383         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)           -159.4872         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -41.4136         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -100.0001         -DE/DX =    0.0002              !
+ ! D5    D(5,1,2,6)             22.1744         -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            140.248          -DE/DX =    0.0001              !
+ ! D7    D(2,1,5,11)           178.0774         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.3123         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.9992         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -178.3693         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -58.5591         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -59.6368         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.9947         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.8049         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.7953         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.1638         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.6464         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02825961 RMS(Int)=  0.02005102
+ Iteration  2 RMS(Cart)=  0.00068827 RMS(Int)=  0.02004549
+ Iteration  3 RMS(Cart)=  0.00000216 RMS(Int)=  0.02004549
+ Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.02004549
+ Iteration  1 RMS(Cart)=  0.01613601 RMS(Int)=  0.01136931
+ Iteration  2 RMS(Cart)=  0.00919600 RMS(Int)=  0.01268466
+ Iteration  3 RMS(Cart)=  0.00522946 RMS(Int)=  0.01439057
+ Iteration  4 RMS(Cart)=  0.00297037 RMS(Int)=  0.01556867
+ Iteration  5 RMS(Cart)=  0.00168612 RMS(Int)=  0.01628900
+ Iteration  6 RMS(Cart)=  0.00095679 RMS(Int)=  0.01671197
+ Iteration  7 RMS(Cart)=  0.00054282 RMS(Int)=  0.01695613
+ Iteration  8 RMS(Cart)=  0.00030793 RMS(Int)=  0.01709593
+ Iteration  9 RMS(Cart)=  0.00017467 RMS(Int)=  0.01717562
+ Iteration 10 RMS(Cart)=  0.00009908 RMS(Int)=  0.01722096
+ Iteration 11 RMS(Cart)=  0.00005620 RMS(Int)=  0.01724671
+ Iteration 12 RMS(Cart)=  0.00003187 RMS(Int)=  0.01726133
+ Iteration 13 RMS(Cart)=  0.00001808 RMS(Int)=  0.01726963
+ Iteration 14 RMS(Cart)=  0.00001025 RMS(Int)=  0.01727434
+ Iteration 15 RMS(Cart)=  0.00000582 RMS(Int)=  0.01727701
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01727852
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01727938
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01727987
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01728015
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.023286    0.431815    0.492510
+      2          6           0       -1.470865    0.236918    0.529600
+      3          6           0       -2.137886    1.003687   -0.620092
+      4          8           0        0.598543    1.370264    0.940799
+      5          8           0        0.643375   -0.489169   -0.242979
+      6          1           0       -1.708251   -0.808945    0.384538
+      7          1           0       -1.808968    0.539554    1.512963
+      8          1           0       -1.780074    0.654146   -1.582875
+      9          1           0       -3.211943    0.860703   -0.589416
+     10          1           0       -1.932322    2.064731   -0.542187
+     11          1           0        1.567604   -0.262003   -0.282861
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507265   0.000000
+     3  C    2.497115   1.534484   0.000000
+     4  O    1.188516   2.394997   3.171562   0.000000
+     5  O    1.331790   2.365183   3.179032   2.204729   0.000000
+     6  H    2.132923   1.082231   2.116483   3.221751   2.454828
+     7  H    2.100020   1.083008   2.207608   2.610280   3.186784
+     8  H    2.758398   2.175371   1.084970   3.541127   2.995930
+     9  H    3.438199   2.161633   1.083967   4.137755   4.099470
+    10  H    2.749803   2.168541   1.083577   3.014434   3.639525
+    11  H    1.862123   3.184542   3.930185   2.258477   0.952572
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761232   0.000000
+     8  H    2.452857   3.098094   0.000000
+     9  H    2.448959   2.547837   1.754958   0.000000
+    10  H    3.027712   2.562230   1.759534   1.757653   0.000000
+    11  H    3.387593   3.907520   3.706253   4.919198   4.210750
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.597166   -0.124642    0.145672
+      2          6           0        0.799685    0.023043    0.692338
+      3          6           0        1.821483    0.043186   -0.452287
+      4          8           0       -1.100875   -1.155253   -0.165275
+      5          8           0       -1.175268    1.047532   -0.110205
+      6          1           0        0.893367    0.969252    1.209189
+      7          1           0        0.952285   -0.780360    1.402382
+      8          1           0        1.637823    0.873567   -1.126006
+      9          1           0        2.824235    0.149460   -0.054572
+     10          1           0        1.775892   -0.877451   -1.021926
+     11          1           0       -2.018476    0.877775   -0.519564
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.6941594           3.9584684           3.2498108
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.1562072048 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.998513   -0.051403   -0.002369    0.018011 Ang=  -6.25 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843138153     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001350407    0.008188089   -0.014429553
+      2        6           0.001825188   -0.010910292   -0.001535765
+      3        6           0.000061131    0.007039588    0.004192426
+      4        8           0.000253095   -0.002829837    0.006100543
+      5        8           0.000515812   -0.003069270    0.003565965
+      6        1           0.002708455   -0.002351535    0.004961952
+      7        1          -0.003824081    0.003789163   -0.003383023
+      8        1           0.000629619   -0.000653423    0.001324078
+      9        1           0.000051944   -0.000033147    0.000309364
+     10        1          -0.000719094    0.000711960   -0.001020870
+     11        1          -0.000151661    0.000118704   -0.000085116
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014429553 RMS     0.004332160
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006877420 RMS     0.002403338
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00280   0.02252   0.02271   0.05308   0.05846
+     Eigenvalues ---    0.06217   0.06624   0.10230   0.11856   0.15329
+     Eigenvalues ---    0.16725   0.17749   0.18833   0.22797   0.27448
+     Eigenvalues ---    0.30226   0.35298   0.39031   0.40834   0.42213
+     Eigenvalues ---    0.44589   0.46688   0.47485   0.53287   0.57454
+     Eigenvalues ---    1.081931000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.60485563D-03 EMin= 2.79957922D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03649415 RMS(Int)=  0.00141294
+ Iteration  2 RMS(Cart)=  0.00136303 RMS(Int)=  0.00043729
+ Iteration  3 RMS(Cart)=  0.00000109 RMS(Int)=  0.00043729
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043729
+ Iteration  1 RMS(Cart)=  0.00000586 RMS(Int)=  0.00000417
+ Iteration  2 RMS(Cart)=  0.00000332 RMS(Int)=  0.00000465
+ Iteration  3 RMS(Cart)=  0.00000189 RMS(Int)=  0.00000528
+ Iteration  4 RMS(Cart)=  0.00000107 RMS(Int)=  0.00000571
+ Iteration  5 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000597
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84832  -0.00030   0.00000  -0.00047  -0.00047   2.84785
+    R2        2.24597   0.00019   0.00000  -0.00031  -0.00031   2.24566
+    R3        2.51672   0.00029   0.00000  -0.00118  -0.00118   2.51554
+    R4        2.89976  -0.00008   0.00000   0.00202   0.00202   2.90177
+    R5        2.04512   0.00101   0.00000   0.00146   0.00146   2.04658
+    R6        2.04659  -0.00082   0.00000  -0.00356  -0.00356   2.04302
+    R7        2.05030  -0.00076   0.00000  -0.00247  -0.00247   2.04783
+    R8        2.04840  -0.00004   0.00000   0.00099   0.00099   2.04939
+    R9        2.04766   0.00049   0.00000   0.00074   0.00074   2.04840
+   R10        1.80010  -0.00012   0.00000   0.00023   0.00023   1.80033
+    A1        2.18049  -0.00055   0.00000   0.00176   0.00065   2.18114
+    A2        1.96679   0.00026   0.00000   0.00284   0.00173   1.96852
+    A3        2.12819   0.00096   0.00000   0.00553   0.00442   2.13262
+    A4        1.92608  -0.00166   0.00000   0.00508   0.00435   1.93043
+    A5        1.91676  -0.00250   0.00000  -0.00727  -0.00817   1.90858
+    A6        1.87097   0.00415   0.00000   0.00410   0.00337   1.87433
+    A7        1.86202   0.00688   0.00000   0.06019   0.06042   1.92244
+    A8        1.98773  -0.00646   0.00000  -0.06331  -0.06305   1.92468
+    A9        1.89999  -0.00053   0.00000   0.00160   0.00255   1.90254
+   A10        1.93962  -0.00238   0.00000   0.00013   0.00013   1.93975
+   A11        1.92154  -0.00040   0.00000  -0.00092  -0.00092   1.92062
+   A12        1.93154   0.00244   0.00000   0.00073   0.00073   1.93227
+   A13        1.88535   0.00098   0.00000   0.00174   0.00174   1.88709
+   A14        1.89305   0.00004   0.00000   0.00203   0.00202   1.89507
+   A15        1.89136  -0.00067   0.00000  -0.00374  -0.00374   1.88762
+   A16        1.88595  -0.00013   0.00000  -0.00023  -0.00023   1.88572
+    D1        1.43934  -0.00090   0.00000   0.08640   0.08640   1.52574
+    D2       -2.79587   0.00501   0.00000   0.15864   0.15851  -2.63736
+    D3       -0.73431   0.00540   0.00000   0.15895   0.15903  -0.57529
+    D4       -1.57080  -0.00666   0.00000   0.00000   0.00000  -1.57079
+    D5        0.47718  -0.00075   0.00000   0.07223   0.07211   0.54930
+    D6        2.53873  -0.00036   0.00000   0.07255   0.07263   2.61137
+    D7        3.05799   0.00258   0.00000   0.03129   0.03139   3.08938
+    D8        0.04337  -0.00285   0.00000  -0.05185  -0.05195  -0.00858
+    D9        1.05345   0.00038   0.00000   0.01795   0.01801   1.07146
+   D10       -3.14155  -0.00018   0.00000   0.01960   0.01966  -3.12189
+   D11       -1.05103   0.00028   0.00000   0.01482   0.01488  -1.03615
+   D12       -1.02807   0.00022   0.00000  -0.01183  -0.01236  -1.04043
+   D13        1.06012  -0.00034   0.00000  -0.01018  -0.01071   1.04941
+   D14       -3.13254   0.00012   0.00000  -0.01496  -0.01550   3.13515
+   D15       -3.12462   0.00006   0.00000  -0.01690  -0.01642  -3.14104
+   D16       -1.03643  -0.00050   0.00000  -0.01525  -0.01477  -1.05121
+   D17        1.05409  -0.00004   0.00000  -0.02004  -0.01956   1.03453
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004981     0.000450     NO
+ RMS     Force            0.001864     0.000300     NO
+ Maximum Displacement     0.121520     0.001800     NO
+ RMS     Displacement     0.036340     0.001200     NO
+ Predicted change in Energy=-1.411229D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026025    0.433199    0.476564
+      2          6           0       -1.466677    0.229312    0.513638
+      3          6           0       -2.146166    1.002380   -0.625915
+      4          8           0        0.604784    1.326428    1.005105
+      5          8           0        0.652116   -0.475090   -0.268436
+      6          1           0       -1.686702   -0.827829    0.430331
+      7          1           0       -1.818093    0.587719    1.471174
+      8          1           0       -1.804037    0.653561   -1.593180
+      9          1           0       -3.220946    0.865463   -0.578781
+     10          1           0       -1.937094    2.063104   -0.547550
+     11          1           0        1.579290   -0.256547   -0.282951
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507018   0.000000
+     3  C    2.501567   1.535552   0.000000
+     4  O    1.188350   2.395027   3.214492   0.000000
+     5  O    1.331166   2.365820   3.184508   2.206719   0.000000
+     6  H    2.127383   1.083004   2.162505   3.197201   2.466327
+     7  H    2.100928   1.081122   2.162720   2.575509   3.202771
+     8  H    2.771556   2.175427   1.083665   3.606418   3.010231
+     9  H    3.441427   2.162296   1.084490   4.166220   4.110232
+    10  H    2.749406   2.170300   1.083968   3.068317   3.636529
+    11  H    1.861517   3.185676   3.947347   2.261539   0.952692
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761929   0.000000
+     8  H    2.510554   3.065094   0.000000
+     9  H    2.497889   2.499490   1.755431   0.000000
+    10  H    3.062098   2.503231   1.760073   1.756017   0.000000
+    11  H    3.391436   3.915604   3.740575   4.938490   4.220871
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.593801   -0.124627    0.115322
+      2          6           0        0.797089   -0.013209    0.684630
+      3          6           0        1.837847    0.060625   -0.441998
+      4          8           0       -1.130629   -1.143820   -0.176633
+      5          8           0       -1.164597    1.060816   -0.086970
+      6          1           0        0.859761    0.869614    1.308805
+      7          1           0        0.967436   -0.888970    1.295244
+      8          1           0        1.680205    0.934591   -1.063015
+      9          1           0        2.836116    0.120524   -0.022485
+     10          1           0        1.787406   -0.822205   -1.068939
+     11          1           0       -2.015928    0.913738   -0.488499
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7457673           3.9267374           3.2165348
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9540306643 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999815   -0.018776    0.001321    0.003939 Ang=  -2.20 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523127.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844539613     A.U. after   12 cycles
+            NFock= 12  Conv=0.50D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000722515    0.002017101   -0.000972909
+      2        6           0.000594955   -0.001355365   -0.000896690
+      3        6          -0.000288815    0.000164773    0.000998328
+      4        8           0.000424926   -0.000428947    0.000719805
+      5        8           0.000059739   -0.000424980   -0.000187416
+      6        1          -0.000114192    0.000091795    0.000326604
+      7        1          -0.000428793    0.000370780    0.000500495
+      8        1           0.000196466   -0.000145490   -0.000417759
+      9        1           0.000374459   -0.000104525   -0.000024962
+     10        1           0.000128213   -0.000016580   -0.000163509
+     11        1          -0.000224440   -0.000168563    0.000118012
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002017101 RMS     0.000602110
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000924093 RMS     0.000324426
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.41D-03 R= 9.93D-01
+ TightC=F SS=  1.41D+00  RLast= 2.87D-01 DXNew= 2.7941D+00 8.5988D-01
+ Trust test= 9.93D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00280   0.02204   0.02341   0.05350   0.05736
+     Eigenvalues ---    0.06213   0.06626   0.10245   0.11884   0.15327
+     Eigenvalues ---    0.16724   0.17780   0.18779   0.22778   0.27585
+     Eigenvalues ---    0.30255   0.35318   0.39103   0.40889   0.42223
+     Eigenvalues ---    0.44598   0.46664   0.47534   0.53294   0.57462
+     Eigenvalues ---    1.081891000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.32443605D-05 EMin= 2.80080590D-03
+ Quartic linear search produced a step of  0.08828.
+ Iteration  1 RMS(Cart)=  0.00454593 RMS(Int)=  0.00005583
+ Iteration  2 RMS(Cart)=  0.00003505 RMS(Int)=  0.00004525
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004525
+ Iteration  1 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000048
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84785  -0.00032  -0.00004  -0.00087  -0.00091   2.84694
+    R2        2.24566   0.00020  -0.00003  -0.00018  -0.00021   2.24545
+    R3        2.51554   0.00037  -0.00010   0.00120   0.00109   2.51663
+    R4        2.90177  -0.00052   0.00018  -0.00103  -0.00086   2.90092
+    R5        2.04658  -0.00009   0.00013  -0.00072  -0.00059   2.04599
+    R6        2.04302   0.00071  -0.00031   0.00171   0.00139   2.04442
+    R7        2.04783   0.00048  -0.00022   0.00133   0.00111   2.04894
+    R8        2.04939  -0.00036   0.00009  -0.00062  -0.00053   2.04886
+    R9        2.04840  -0.00000   0.00007  -0.00019  -0.00012   2.04828
+   R10        1.80033  -0.00026   0.00002  -0.00042  -0.00040   1.79992
+    A1        2.18114   0.00078   0.00006   0.00309   0.00301   2.18416
+    A2        1.96852  -0.00092   0.00015  -0.00300  -0.00297   1.96555
+    A3        2.13262   0.00017   0.00039   0.00018   0.00044   2.13306
+    A4        1.93043  -0.00052   0.00038  -0.00102  -0.00071   1.92972
+    A5        1.90858   0.00024  -0.00072   0.00310   0.00230   1.91088
+    A6        1.87433   0.00026   0.00030  -0.00123  -0.00100   1.87334
+    A7        1.92244   0.00019   0.00533  -0.00209   0.00326   1.92570
+    A8        1.92468  -0.00002  -0.00557   0.00232  -0.00322   1.92146
+    A9        1.90254  -0.00013   0.00022  -0.00104  -0.00073   1.90181
+   A10        1.93975  -0.00008   0.00001  -0.00016  -0.00015   1.93960
+   A11        1.92062  -0.00010  -0.00008   0.00034   0.00025   1.92087
+   A12        1.93227   0.00013   0.00006   0.00006   0.00013   1.93240
+   A13        1.88709   0.00004   0.00015  -0.00065  -0.00050   1.88659
+   A14        1.89507  -0.00008   0.00018  -0.00100  -0.00082   1.89425
+   A15        1.88762   0.00010  -0.00033   0.00143   0.00110   1.88872
+   A16        1.88572   0.00004  -0.00002   0.00103   0.00101   1.88672
+    D1        1.52574   0.00040   0.00763   0.00679   0.01442   1.54016
+    D2       -2.63736   0.00046   0.01399   0.00556   0.01955  -2.61781
+    D3       -0.57529   0.00057   0.01404   0.00532   0.01937  -0.55592
+    D4       -1.57079  -0.00022   0.00000   0.00000   0.00000  -1.57079
+    D5        0.54930  -0.00017   0.00637  -0.00123   0.00513   0.55442
+    D6        2.61137  -0.00005   0.00641  -0.00147   0.00495   2.61631
+    D7        3.08938   0.00045   0.00277   0.01095   0.01372   3.10310
+    D8       -0.00858  -0.00018  -0.00459   0.00428  -0.00030  -0.00889
+    D9        1.07146   0.00004   0.00159   0.00390   0.00550   1.07696
+   D10       -3.12189  -0.00003   0.00174   0.00320   0.00494  -3.11694
+   D11       -1.03615   0.00011   0.00131   0.00523   0.00655  -1.02960
+   D12       -1.04043  -0.00004  -0.00109   0.00206   0.00092  -1.03951
+   D13        1.04941  -0.00011  -0.00095   0.00136   0.00037   1.04978
+   D14        3.13515   0.00003  -0.00137   0.00339   0.00198   3.13712
+   D15       -3.14104   0.00002  -0.00145   0.00321   0.00180  -3.13924
+   D16       -1.05121  -0.00005  -0.00130   0.00251   0.00125  -1.04996
+   D17        1.03453   0.00009  -0.00173   0.00454   0.00285   1.03738
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000926     0.000450     NO
+ RMS     Force            0.000324     0.000300     NO
+ Maximum Displacement     0.016815     0.001800     NO
+ RMS     Displacement     0.004542     0.001200     NO
+ Predicted change in Energy=-2.066058D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025765    0.437255    0.474232
+      2          6           0       -1.465814    0.228861    0.511827
+      3          6           0       -2.147110    1.001651   -0.626225
+      4          8           0        0.606554    1.322268    1.014003
+      5          8           0        0.650993   -0.470169   -0.273573
+      6          1           0       -1.684863   -0.828465    0.432484
+      7          1           0       -1.817708    0.589977    1.469003
+      8          1           0       -1.807886    0.651140   -1.594561
+      9          1           0       -3.221666    0.866102   -0.576565
+     10          1           0       -1.935482    2.061968   -0.550146
+     11          1           0        1.579716   -0.258888   -0.280479
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506535   0.000000
+     3  C    2.500186   1.535099   0.000000
+     4  O    1.188241   2.396337   3.221150   0.000000
+     5  O    1.331744   2.363550   3.181194   2.207410   0.000000
+     6  H    2.128388   1.082690   2.164223   3.195999   2.466397
+     7  H    2.100305   1.081859   2.160546   2.572999   3.202337
+     8  H    2.772711   2.175363   1.084253   3.617256   3.008060
+     9  H    3.440042   2.161872   1.084210   4.170523   4.107908
+    10  H    2.745092   2.169943   1.083903   3.075006   3.630159
+    11  H    1.862517   3.184479   3.949396   2.263356   0.952479
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761816   0.000000
+     8  H    2.512624   3.064190   0.000000
+     9  H    2.500301   2.496335   1.755363   0.000000
+    10  H    3.063164   2.501517   1.759977   1.756435   0.000000
+    11  H    3.389721   3.914556   3.745773   4.940298   4.220866
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.592712   -0.125391    0.110181
+      2          6           0        0.796427   -0.019674    0.683561
+      3          6           0        1.838988    0.060945   -0.440315
+      4          8           0       -1.138072   -1.140866   -0.178454
+      5          8           0       -1.158661    1.064414   -0.083740
+      6          1           0        0.859410    0.854937    1.318623
+      7          1           0        0.965250   -0.903364    1.284402
+      8          1           0        1.686608    0.942908   -1.052301
+      9          1           0        2.836717    0.111691   -0.019041
+     10          1           0        1.784360   -0.814171   -1.077523
+     11          1           0       -2.014702    0.924339   -0.477170
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7497467           3.9263991           3.2141449
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9485690840 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999995   -0.002803    0.000076    0.001429 Ang=  -0.36 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523141.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844560895     A.U. after   11 cycles
+            NFock= 11  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000049436   -0.000333858    0.000452186
+      2        6          -0.000014854    0.000488386   -0.000186309
+      3        6          -0.000191121   -0.000362317    0.000098356
+      4        8           0.000095091   -0.000001573    0.000003960
+      5        8          -0.000075088    0.000117196   -0.000375217
+      6        1           0.000078863   -0.000032687   -0.000000908
+      7        1          -0.000152008    0.000057252    0.000194508
+      8        1           0.000059425   -0.000008927   -0.000101055
+      9        1           0.000167775   -0.000003002   -0.000027399
+     10        1           0.000026920    0.000041934   -0.000059919
+     11        1          -0.000044440    0.000037596    0.000001796
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000488386 RMS     0.000179412
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000414550 RMS     0.000122928
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.13D-05 DEPred=-2.07D-05 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.71D-02 DXNew= 2.7941D+00 1.1129D-01
+ Trust test= 1.03D+00 RLast= 3.71D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00282   0.02302   0.02370   0.05298   0.05653
+     Eigenvalues ---    0.06213   0.06586   0.10257   0.11834   0.15320
+     Eigenvalues ---    0.16833   0.17781   0.18671   0.22951   0.26916
+     Eigenvalues ---    0.30265   0.35134   0.38812   0.40962   0.41960
+     Eigenvalues ---    0.44587   0.46193   0.47172   0.53289   0.57325
+     Eigenvalues ---    1.081021000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.18117652D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.96430    0.03570
+ Iteration  1 RMS(Cart)=  0.00123238 RMS(Int)=  0.00000107
+ Iteration  2 RMS(Cart)=  0.00000106 RMS(Int)=  0.00000032
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000032
+ Iteration  1 RMS(Cart)=  0.00000046 RMS(Int)=  0.00000033
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84694  -0.00000   0.00003  -0.00001   0.00002   2.84696
+    R2        2.24545   0.00005   0.00001  -0.00004  -0.00003   2.24542
+    R3        2.51663   0.00005  -0.00004   0.00024   0.00020   2.51683
+    R4        2.90092  -0.00013   0.00003  -0.00045  -0.00042   2.90049
+    R5        2.04599   0.00002   0.00002   0.00001   0.00003   2.04602
+    R6        2.04442   0.00024  -0.00005   0.00055   0.00050   2.04492
+    R7        2.04894   0.00011  -0.00004   0.00030   0.00027   2.04921
+    R8        2.04886  -0.00017   0.00002  -0.00039  -0.00037   2.04849
+    R9        2.04828   0.00004   0.00000   0.00007   0.00008   2.04836
+   R10        1.79992  -0.00004   0.00001  -0.00003  -0.00002   1.79990
+    A1        2.18416   0.00020  -0.00011   0.00096   0.00085   2.18501
+    A2        1.96555  -0.00021   0.00011  -0.00093  -0.00082   1.96473
+    A3        2.13306   0.00001  -0.00002  -0.00001  -0.00002   2.13304
+    A4        1.92972   0.00005   0.00003   0.00037   0.00039   1.93012
+    A5        1.91088  -0.00010  -0.00008  -0.00098  -0.00107   1.90981
+    A6        1.87334   0.00006   0.00004   0.00081   0.00085   1.87418
+    A7        1.92570  -0.00013  -0.00012   0.00040   0.00029   1.92599
+    A8        1.92146   0.00011   0.00012  -0.00032  -0.00021   1.92125
+    A9        1.90181   0.00000   0.00003  -0.00028  -0.00025   1.90156
+   A10        1.93960  -0.00002   0.00001  -0.00009  -0.00009   1.93952
+   A11        1.92087   0.00000  -0.00001   0.00017   0.00016   1.92103
+   A12        1.93240   0.00006  -0.00000   0.00031   0.00031   1.93270
+   A13        1.88659  -0.00000   0.00002  -0.00010  -0.00008   1.88651
+   A14        1.89425  -0.00005   0.00003  -0.00056  -0.00053   1.89371
+   A15        1.88872  -0.00000  -0.00004   0.00026   0.00023   1.88894
+   A16        1.88672  -0.00007  -0.00004  -0.00021  -0.00024   1.88648
+    D1        1.54016   0.00017  -0.00051   0.00079   0.00028   1.54044
+    D2       -2.61781  -0.00002  -0.00070   0.00088   0.00019  -2.61762
+    D3       -0.55592  -0.00003  -0.00069   0.00047  -0.00022  -0.55614
+    D4       -1.57079   0.00041  -0.00000   0.00000  -0.00000  -1.57079
+    D5        0.55442   0.00022  -0.00018   0.00009  -0.00009   0.55433
+    D6        2.61631   0.00021  -0.00018  -0.00032  -0.00049   2.61582
+    D7        3.10310  -0.00014  -0.00049  -0.00036  -0.00085   3.10225
+    D8       -0.00889   0.00009   0.00001  -0.00114  -0.00113  -0.01002
+    D9        1.07696  -0.00013  -0.00020  -0.00207  -0.00226   1.07469
+   D10       -3.11694  -0.00014  -0.00018  -0.00214  -0.00232  -3.11926
+   D11       -1.02960  -0.00010  -0.00023  -0.00150  -0.00174  -1.03134
+   D12       -1.03951   0.00005  -0.00003  -0.00134  -0.00137  -1.04088
+   D13        1.04978   0.00004  -0.00001  -0.00141  -0.00143   1.04835
+   D14        3.13712   0.00008  -0.00007  -0.00078  -0.00085   3.13627
+   D15       -3.13924   0.00005  -0.00006  -0.00104  -0.00111  -3.14035
+   D16       -1.04996   0.00004  -0.00004  -0.00111  -0.00116  -1.05112
+   D17        1.03738   0.00008  -0.00010  -0.00048  -0.00058   1.03680
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000241     0.000450     YES
+ RMS     Force            0.000078     0.000300     YES
+ Maximum Displacement     0.003266     0.001800     NO
+ RMS     Displacement     0.001232     0.001200     NO
+ Predicted change in Energy=-5.895393D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025928    0.437552    0.474423
+      2          6           0       -1.465705    0.229464    0.511963
+      3          6           0       -2.147194    1.001715   -0.626037
+      4          8           0        0.607744    1.322095    1.013820
+      5          8           0        0.650129   -0.470778   -0.273332
+      6          1           0       -1.683834   -0.828082    0.432781
+      7          1           0       -1.818477    0.590348    1.469203
+      8          1           0       -1.806391    0.652310   -1.594375
+      9          1           0       -3.221381    0.864374   -0.577619
+     10          1           0       -1.937195    2.062375   -0.549648
+     11          1           0        1.578876   -0.259672   -0.281179
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506545   0.000000
+     3  C    2.500349   1.534875   0.000000
+     4  O    1.188224   2.396851   3.222026   0.000000
+     5  O    1.331851   2.363003   3.180826   2.207476   0.000000
+     6  H    2.127639   1.082707   2.164245   3.195652   2.464476
+     7  H    2.101134   1.082124   2.160395   2.574758   3.202567
+     8  H    2.771901   2.175207   1.084393   3.616536   3.006821
+     9  H    3.440055   2.161642   1.084013   4.171855   4.106557
+    10  H    2.746383   2.169996   1.083944   3.077200   3.631455
+    11  H    1.862446   3.183992   3.948875   2.263207   0.952469
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761887   0.000000
+     8  H    2.513154   3.064228   0.000000
+     9  H    2.499873   2.496539   1.755266   0.000000
+    10  H    3.063348   2.501343   1.759786   1.756451   0.000000
+    11  H    3.387934   3.915147   3.743825   4.939010   4.222171
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.592790   -0.125601    0.110067
+      2          6           0        0.796426   -0.019966    0.683302
+      3          6           0        1.839173    0.060434   -0.440112
+      4          8           0       -1.139194   -1.140530   -0.178443
+      5          8           0       -1.157780    1.064827   -0.083568
+      6          1           0        0.858486    0.855022    1.317966
+      7          1           0        0.965907   -0.903277    1.284990
+      8          1           0        1.685585    0.941303   -1.053616
+      9          1           0        2.836530    0.113460   -0.018744
+     10          1           0        1.786056   -0.815464   -1.076442
+     11          1           0       -2.013630    0.925376   -0.477612
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7502867           3.9261645           3.2137895
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9467395174 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000060    0.000015    0.000167 Ang=   0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523127.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844561584     A.U. after    9 cycles
+            NFock=  9  Conv=0.39D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000050584   -0.000406509    0.000417762
+      2        6          -0.000059986    0.000479016    0.000109843
+      3        6          -0.000007172   -0.000320579   -0.000157829
+      4        8           0.000031972    0.000007511   -0.000007518
+      5        8          -0.000039704    0.000226866   -0.000357772
+      6        1           0.000004268   -0.000005935   -0.000021841
+      7        1          -0.000018152    0.000010354    0.000055368
+      8        1           0.000011572   -0.000005812   -0.000026348
+      9        1           0.000034564   -0.000002988   -0.000003842
+     10        1           0.000010504    0.000015876   -0.000011928
+     11        1          -0.000018451    0.000002200    0.000004105
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000479016 RMS     0.000165543
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000437118 RMS     0.000103027
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -6.89D-07 DEPred=-5.90D-07 R= 1.17D+00
+ Trust test= 1.17D+00 RLast= 5.32D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00286   0.02305   0.02371   0.05231   0.05561
+     Eigenvalues ---    0.06193   0.06528   0.10247   0.12105   0.15283
+     Eigenvalues ---    0.16657   0.17779   0.18481   0.22222   0.25746
+     Eigenvalues ---    0.30227   0.34661   0.38131   0.40783   0.41404
+     Eigenvalues ---    0.44502   0.45444   0.47046   0.53287   0.57100
+     Eigenvalues ---    1.079181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-7.93418526D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98985   -0.00284    0.01298
+ Iteration  1 RMS(Cart)=  0.00021247 RMS(Int)=  0.00000014
+ Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000022
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84696  -0.00000   0.00001  -0.00001   0.00000   2.84696
+    R2        2.24542   0.00002   0.00000  -0.00001  -0.00000   2.24542
+    R3        2.51683   0.00002  -0.00002   0.00010   0.00008   2.51691
+    R4        2.90049  -0.00003   0.00002  -0.00013  -0.00011   2.90038
+    R5        2.04602   0.00001   0.00001   0.00001   0.00002   2.04603
+    R6        2.04492   0.00006  -0.00002   0.00018   0.00015   2.04507
+    R7        2.04921   0.00003  -0.00002   0.00011   0.00009   2.04930
+    R8        2.04849  -0.00003   0.00001  -0.00011  -0.00010   2.04839
+    R9        2.04836   0.00002   0.00000   0.00004   0.00004   2.04840
+   R10        1.79990  -0.00002   0.00001  -0.00003  -0.00003   1.79988
+    A1        2.18501   0.00006  -0.00005   0.00033   0.00028   2.18529
+    A2        1.96473  -0.00006   0.00005  -0.00029  -0.00024   1.96449
+    A3        2.13304  -0.00001  -0.00001  -0.00004  -0.00004   2.13300
+    A4        1.93012   0.00000   0.00001   0.00002   0.00002   1.93014
+    A5        1.90981   0.00000  -0.00002  -0.00016  -0.00017   1.90964
+    A6        1.87418  -0.00000   0.00000   0.00014   0.00014   1.87433
+    A7        1.92599  -0.00018  -0.00005  -0.00013  -0.00018   1.92581
+    A8        1.92125   0.00018   0.00004   0.00013   0.00017   1.92142
+    A9        1.90156   0.00000   0.00001   0.00001   0.00002   1.90158
+   A10        1.93952  -0.00000   0.00000  -0.00009  -0.00008   1.93943
+   A11        1.92103  -0.00000  -0.00000   0.00002   0.00002   1.92104
+   A12        1.93270   0.00001  -0.00000   0.00013   0.00013   1.93283
+   A13        1.88651   0.00000   0.00001  -0.00004  -0.00003   1.88647
+   A14        1.89371  -0.00001   0.00002  -0.00014  -0.00012   1.89359
+   A15        1.88894   0.00000  -0.00002   0.00011   0.00010   1.88904
+   A16        1.88648  -0.00001  -0.00001  -0.00004  -0.00005   1.88642
+    D1        1.54044   0.00018  -0.00019   0.00011  -0.00008   1.54036
+    D2       -2.61762  -0.00004  -0.00026  -0.00015  -0.00040  -2.61803
+    D3       -0.55614  -0.00004  -0.00025  -0.00014  -0.00039  -0.55653
+    D4       -1.57079   0.00044   0.00000   0.00000  -0.00000  -1.57080
+    D5        0.55433   0.00021  -0.00007  -0.00026  -0.00032   0.55401
+    D6        2.61582   0.00022  -0.00006  -0.00025  -0.00031   2.61551
+    D7        3.10225  -0.00012  -0.00017   0.00010  -0.00006   3.10218
+    D8       -0.01002   0.00012   0.00002  -0.00001   0.00001  -0.01001
+    D9        1.07469  -0.00008  -0.00005  -0.00004  -0.00009   1.07461
+   D10       -3.11926  -0.00008  -0.00004  -0.00013  -0.00017  -3.11943
+   D11       -1.03134  -0.00007  -0.00007   0.00011   0.00004  -1.03130
+   D12       -1.04088   0.00004   0.00000   0.00023   0.00024  -1.04065
+   D13        1.04835   0.00004   0.00001   0.00014   0.00015   1.04850
+   D14        3.13627   0.00005  -0.00002   0.00038   0.00036   3.13664
+   D15       -3.14035   0.00003  -0.00001   0.00022   0.00021  -3.14014
+   D16       -1.05112   0.00003  -0.00000   0.00013   0.00013  -1.05099
+   D17        1.03680   0.00004  -0.00003   0.00037   0.00034   1.03714
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000058     0.000450     YES
+ RMS     Force            0.000019     0.000300     YES
+ Maximum Displacement     0.000473     0.001800     YES
+ RMS     Displacement     0.000212     0.001200     YES
+ Predicted change in Energy=-3.893711D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5065         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1882         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3319         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5349         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0827         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0821         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0844         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0839         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.1918         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              112.5707         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.2139         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.5875         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              109.4243         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.3827         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.3509         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              110.0796         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              108.9511         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1261         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0668         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.7357         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.089          -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.5018         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2285         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0873         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             88.2606         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)           -149.9786         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -31.8643         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -89.9999         -DE/DX =    0.0004              !
+ ! D5    D(5,1,2,6)             31.7608         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)            149.8752         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           177.7457         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.5742         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.5754         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)           -178.7203         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -59.0913         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -59.6381         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.0662         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.6952         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.9288         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.2245         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.4045         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02822529 RMS(Int)=  0.02004802
+ Iteration  2 RMS(Cart)=  0.00066379 RMS(Int)=  0.02004254
+ Iteration  3 RMS(Cart)=  0.00000201 RMS(Int)=  0.02004254
+ Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.02004254
+ Iteration  1 RMS(Cart)=  0.01609382 RMS(Int)=  0.01136536
+ Iteration  2 RMS(Cart)=  0.00916444 RMS(Int)=  0.01267979
+ Iteration  3 RMS(Cart)=  0.00520868 RMS(Int)=  0.01438486
+ Iteration  4 RMS(Cart)=  0.00295747 RMS(Int)=  0.01556230
+ Iteration  5 RMS(Cart)=  0.00167834 RMS(Int)=  0.01628214
+ Iteration  6 RMS(Cart)=  0.00095217 RMS(Int)=  0.01670478
+ Iteration  7 RMS(Cart)=  0.00054010 RMS(Int)=  0.01694871
+ Iteration  8 RMS(Cart)=  0.00030634 RMS(Int)=  0.01708836
+ Iteration  9 RMS(Cart)=  0.00017374 RMS(Int)=  0.01716796
+ Iteration 10 RMS(Cart)=  0.00009853 RMS(Int)=  0.01721323
+ Iteration 11 RMS(Cart)=  0.00005588 RMS(Int)=  0.01723895
+ Iteration 12 RMS(Cart)=  0.00003169 RMS(Int)=  0.01725355
+ Iteration 13 RMS(Cart)=  0.00001797 RMS(Int)=  0.01726183
+ Iteration 14 RMS(Cart)=  0.00001019 RMS(Int)=  0.01726653
+ Iteration 15 RMS(Cart)=  0.00000578 RMS(Int)=  0.01726919
+ Iteration 16 RMS(Cart)=  0.00000328 RMS(Int)=  0.01727070
+ Iteration 17 RMS(Cart)=  0.00000186 RMS(Int)=  0.01727156
+ Iteration 18 RMS(Cart)=  0.00000105 RMS(Int)=  0.01727205
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01727232
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019839    0.419317    0.523478
+      2          6           0       -1.477190    0.252363    0.553040
+      3          6           0       -2.121080    0.981680   -0.634254
+      4          8           0        0.625132    1.277036    1.080209
+      5          8           0        0.606541   -0.412914   -0.336095
+      6          1           0       -1.727512   -0.795114    0.440785
+      7          1           0       -1.819704    0.594727    1.520866
+      8          1           0       -1.755893    0.590751   -1.577697
+      9          1           0       -3.197149    0.853050   -0.610559
+     10          1           0       -1.905550    2.043352   -0.595428
+     11          1           0        1.535064   -0.202547   -0.364344
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506600   0.000000
+     3  C    2.498026   1.534981   0.000000
+     4  O    1.188281   2.397419   3.250892   0.000000
+     5  O    1.332551   2.361162   3.077940   2.205038   0.000000
+     6  H    2.129534   1.082806   2.113670   3.199625   2.489463
+     7  H    2.099874   1.082228   2.210227   2.576227   3.217190
+     8  H    2.756366   2.175367   1.084561   3.633832   2.851318
+     9  H    3.438485   2.161723   1.083988   4.200987   4.018216
+    10  H    2.756186   2.170279   1.084024   3.130391   3.522939
+    11  H    1.863022   3.181542   3.852615   2.259177   0.952474
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762592   0.000000
+     8  H    2.448611   3.099223   0.000000
+     9  H    2.445731   2.550893   1.755385   0.000000
+    10  H    3.026933   2.566045   1.759915   1.756495   0.000000
+    11  H    3.412297   3.929902   3.596102   4.854766   4.115251
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.605914   -0.134635    0.134959
+      2          6           0        0.799586   -0.173332    0.676177
+      3          6           0        1.813127    0.091460   -0.445780
+      4          8           0       -1.215171   -1.075877   -0.258589
+      5          8           0       -1.058977    1.109819   -0.012560
+      6          1           0        0.931105    0.620469    1.400782
+      7          1           0        0.927146   -1.127126    1.171375
+      8          1           0        1.651306    1.064315   -0.897045
+      9          1           0        2.821657    0.067991   -0.049109
+     10          1           0        1.735431   -0.663751   -1.219554
+     11          1           0       -1.914258    1.065614   -0.429390
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.6742271           3.9843095           3.2574504
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.2708610207 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.83D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.998408   -0.052941   -0.003462    0.019163 Ang=  -6.47 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523155.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843294430     A.U. after   12 cycles
+            NFock= 12  Conv=0.79D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001390121    0.009962577   -0.013198289
+      2        6           0.001940183   -0.011372874   -0.001934052
+      3        6          -0.000110866    0.007013365    0.003783516
+      4        8           0.000303456   -0.003600280    0.005710467
+      5        8           0.000622465   -0.003543032    0.003187437
+      6        1           0.002457945   -0.002287360    0.005093202
+      7        1          -0.003571549    0.003567271   -0.003389771
+      8        1           0.000525135   -0.000526758    0.001460416
+      9        1           0.000054221    0.000026546    0.000357840
+     10        1          -0.000677630    0.000679173   -0.001073273
+     11        1          -0.000153240    0.000081373    0.000002505
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013198289 RMS     0.004347107
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006783352 RMS     0.002378673
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00286   0.02297   0.02367   0.05191   0.05620
+     Eigenvalues ---    0.06185   0.06537   0.10235   0.12135   0.15287
+     Eigenvalues ---    0.16644   0.17766   0.18509   0.22206   0.25685
+     Eigenvalues ---    0.30186   0.34659   0.38127   0.40745   0.41383
+     Eigenvalues ---    0.44502   0.45406   0.47046   0.53272   0.57100
+     Eigenvalues ---    1.079181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.54965689D-03 EMin= 2.86388607D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03654908 RMS(Int)=  0.00142645
+ Iteration  2 RMS(Cart)=  0.00142482 RMS(Int)=  0.00043237
+ Iteration  3 RMS(Cart)=  0.00000123 RMS(Int)=  0.00043237
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043237
+ Iteration  1 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000010
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84706  -0.00021   0.00000  -0.00096  -0.00096   2.84610
+    R2        2.24553   0.00023   0.00000  -0.00034  -0.00034   2.24519
+    R3        2.51816   0.00031   0.00000   0.00040   0.00040   2.51856
+    R4        2.90069   0.00000   0.00000   0.00020   0.00020   2.90090
+    R5        2.04621   0.00112   0.00000   0.00180   0.00180   2.04801
+    R6        2.04511  -0.00077   0.00000  -0.00081  -0.00081   2.04431
+    R7        2.04952  -0.00090   0.00000  -0.00114  -0.00114   2.04838
+    R8        2.04844  -0.00005   0.00000  -0.00062  -0.00062   2.04782
+    R9        2.04851   0.00049   0.00000   0.00134   0.00134   2.04985
+   R10        1.79992  -0.00013   0.00000  -0.00043  -0.00043   1.79948
+    A1        2.18578  -0.00061   0.00000   0.00664   0.00541   2.19119
+    A2        1.96161   0.00047   0.00000  -0.00081  -0.00203   1.95958
+    A3        2.12792   0.00083   0.00000   0.00493   0.00370   2.13162
+    A4        1.92728  -0.00100   0.00000   0.00725   0.00663   1.93391
+    A5        1.91227  -0.00253   0.00000  -0.00787  -0.00875   1.90352
+    A6        1.87231   0.00374   0.00000   0.00385   0.00330   1.87561
+    A7        1.85716   0.00666   0.00000   0.05677   0.05694   1.91410
+    A8        1.99178  -0.00645   0.00000  -0.05944  -0.05916   1.93262
+    A9        1.90242  -0.00052   0.00000   0.00008   0.00091   1.90332
+   A10        1.93943  -0.00230   0.00000  -0.00124  -0.00124   1.93819
+   A11        1.92104  -0.00043   0.00000  -0.00131  -0.00131   1.91973
+   A12        1.93288   0.00242   0.00000   0.00293   0.00293   1.93582
+   A13        1.88651   0.00098   0.00000   0.00163   0.00163   1.88814
+   A14        1.89360   0.00000   0.00000  -0.00007  -0.00007   1.89353
+   A15        1.88894  -0.00067   0.00000  -0.00198  -0.00198   1.88697
+   A16        1.88642  -0.00015   0.00000  -0.00052  -0.00052   1.88590
+    D1        1.61231  -0.00087   0.00000   0.09063   0.09068   1.70299
+    D2       -2.63081   0.00515   0.00000   0.15933   0.15924  -2.47156
+    D3       -0.56802   0.00528   0.00000   0.15734   0.15744  -0.41058
+    D4       -1.39627  -0.00678   0.00000   0.00000   0.00000  -1.39626
+    D5        0.64380  -0.00076   0.00000   0.06870   0.06856   0.71236
+    D6        2.70658  -0.00063   0.00000   0.06671   0.06677   2.77335
+    D7        3.05287   0.00272   0.00000   0.04201   0.04198   3.09485
+    D8        0.03925  -0.00285   0.00000  -0.04535  -0.04531  -0.00606
+    D9        1.04671   0.00048   0.00000   0.02395   0.02404   1.07076
+   D10        3.13590  -0.00005   0.00000   0.02433   0.02443  -3.12285
+   D11       -1.05924   0.00038   0.00000   0.02290   0.02299  -1.03625
+   D12       -1.02721   0.00013   0.00000  -0.00389  -0.00438  -1.03160
+   D13        1.06198  -0.00040   0.00000  -0.00350  -0.00400   1.05798
+   D14       -3.13317   0.00003   0.00000  -0.00494  -0.00543  -3.13860
+   D15       -3.12589   0.00007   0.00000  -0.00738  -0.00698  -3.13288
+   D16       -1.03670  -0.00046   0.00000  -0.00699  -0.00660  -1.04330
+   D17        1.05134  -0.00003   0.00000  -0.00843  -0.00803   1.04330
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004847     0.000450     NO
+ RMS     Force            0.001806     0.000300     NO
+ Maximum Displacement     0.115339     0.001800     NO
+ RMS     Displacement     0.036322     0.001200     NO
+ Predicted change in Energy=-1.377004D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.022945    0.426591    0.509330
+      2          6           0       -1.472109    0.246643    0.536625
+      3          6           0       -2.131192    0.980591   -0.639565
+      4          8           0        0.634094    1.225820    1.141244
+      5          8           0        0.614539   -0.392123   -0.360145
+      6          1           0       -1.702407   -0.810947    0.481834
+      7          1           0       -1.828974    0.637343    1.480179
+      8          1           0       -1.783706    0.587140   -1.587939
+      9          1           0       -3.207072    0.858312   -0.596546
+     10          1           0       -1.910788    2.042167   -0.606010
+     11          1           0        1.547169   -0.199837   -0.359007
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506092   0.000000
+     3  C    2.503434   1.535088   0.000000
+     4  O    1.188102   2.400092   3.298215   0.000000
+     5  O    1.332765   2.359305   3.082443   2.207326   0.000000
+     6  H    2.123463   1.083760   2.156618   3.168987   2.500516
+     7  H    2.101564   1.081801   2.168519   2.554973   3.227592
+     8  H    2.772778   2.174121   1.083957   3.701636   2.866708
+     9  H    3.441272   2.160628   1.083661   4.231966   4.027926
+    10  H    2.755611   2.173007   1.084733   3.193078   3.516176
+    11  H    1.862708   3.180808   3.873301   2.262069   0.952246
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.763592   0.000000
+     8  H    2.499043   3.068863   0.000000
+     9  H    2.492659   2.502153   1.755666   0.000000
+    10  H    3.060569   2.516428   1.759954   1.755549   0.000000
+    11  H    3.411775   3.934695   3.636528   4.876362   4.128566
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602582   -0.132991    0.103064
+      2          6           0        0.794998   -0.204074    0.659868
+      3          6           0        1.832234    0.101396   -0.429777
+      4          8           0       -1.249630   -1.061094   -0.259616
+      5          8           0       -1.044147    1.120665    0.004941
+      6          1           0        0.891496    0.513058    1.466680
+      7          1           0        0.936813   -1.201168    1.054818
+      8          1           0        1.700299    1.102808   -0.823134
+      9          1           0        2.832714    0.028185   -0.019899
+     10          1           0        1.751338   -0.603834   -1.249992
+     11          1           0       -1.910341    1.098400   -0.390010
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7512916           3.9500774           3.2173148
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0496190133 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999863   -0.015698    0.001376    0.005049 Ang=  -1.90 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523154.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844714140     A.U. after   12 cycles
+            NFock= 12  Conv=0.51D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000092410    0.001132255   -0.001587358
+      2        6           0.000148886   -0.000629150   -0.000164232
+      3        6           0.000271889    0.000400830    0.000216286
+      4        8          -0.000179139   -0.000712838    0.000733407
+      5        8          -0.000086004   -0.000145327    0.000323890
+      6        1           0.000195123    0.000076505    0.000712903
+      7        1          -0.000275339    0.000118757   -0.000319118
+      8        1          -0.000022703    0.000022953    0.000096532
+      9        1          -0.000221617    0.000016489   -0.000011430
+     10        1          -0.000078758   -0.000215843    0.000004423
+     11        1           0.000155252   -0.000064631   -0.000005303
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001587358 RMS     0.000448331
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000745156 RMS     0.000235545
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.38D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 2.83D-01 DXNew= 2.7941D+00 8.4968D-01
+ Trust test= 1.03D+00 RLast= 2.83D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00287   0.02248   0.02356   0.05177   0.05571
+     Eigenvalues ---    0.06189   0.06531   0.10263   0.12044   0.15288
+     Eigenvalues ---    0.16652   0.17779   0.18534   0.22157   0.25711
+     Eigenvalues ---    0.30228   0.34663   0.38129   0.40794   0.41404
+     Eigenvalues ---    0.44502   0.45457   0.47044   0.53283   0.57100
+     Eigenvalues ---    1.079261000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.59139645D-06 EMin= 2.86524434D-03
+ Quartic linear search produced a step of  0.13708.
+ Iteration  1 RMS(Cart)=  0.00616222 RMS(Int)=  0.00008208
+ Iteration  2 RMS(Cart)=  0.00004379 RMS(Int)=  0.00007094
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007094
+ Iteration  1 RMS(Cart)=  0.00000109 RMS(Int)=  0.00000078
+ Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000087
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84610   0.00002  -0.00013   0.00014   0.00001   2.84611
+    R2        2.24519  -0.00018  -0.00005  -0.00015  -0.00020   2.24499
+    R3        2.51856  -0.00005   0.00006  -0.00045  -0.00040   2.51816
+    R4        2.90090  -0.00011   0.00003  -0.00065  -0.00063   2.90027
+    R5        2.04801  -0.00015   0.00025  -0.00074  -0.00050   2.04751
+    R6        2.04431  -0.00014  -0.00011  -0.00004  -0.00015   2.04416
+    R7        2.04838  -0.00010  -0.00016  -0.00010  -0.00025   2.04813
+    R8        2.04782   0.00022  -0.00008   0.00061   0.00053   2.04835
+    R9        2.04985  -0.00023   0.00018  -0.00048  -0.00029   2.04955
+   R10        1.79948   0.00014  -0.00006   0.00027   0.00021   1.79970
+    A1        2.19119  -0.00032   0.00074  -0.00111  -0.00058   2.19061
+    A2        1.95958   0.00018  -0.00028   0.00071   0.00022   1.95980
+    A3        2.13162   0.00017   0.00051   0.00056   0.00086   2.13249
+    A4        1.93391   0.00009   0.00091   0.00186   0.00267   1.93659
+    A5        1.90352  -0.00026  -0.00120   0.00072  -0.00063   1.90290
+    A6        1.87561   0.00021   0.00045  -0.00138  -0.00101   1.87461
+    A7        1.91410   0.00050   0.00780  -0.00071   0.00711   1.92121
+    A8        1.93262  -0.00041  -0.00811   0.00213  -0.00593   1.92669
+    A9        1.90332  -0.00014   0.00012  -0.00271  -0.00246   1.90087
+   A10        1.93819  -0.00003  -0.00017   0.00169   0.00152   1.93971
+   A11        1.91973   0.00006  -0.00018   0.00057   0.00039   1.92012
+   A12        1.93582   0.00001   0.00040  -0.00165  -0.00125   1.93457
+   A13        1.88814  -0.00001   0.00022  -0.00013   0.00010   1.88824
+   A14        1.89353   0.00002  -0.00001  -0.00009  -0.00010   1.89343
+   A15        1.88697  -0.00004  -0.00027  -0.00042  -0.00069   1.88628
+   A16        1.88590   0.00013  -0.00007   0.00090   0.00083   1.88673
+    D1        1.70299   0.00024   0.01243   0.00444   0.01688   1.71987
+    D2       -2.47156   0.00075   0.02183   0.00520   0.02701  -2.44455
+    D3       -0.41058   0.00056   0.02158   0.00160   0.02319  -0.38739
+    D4       -1.39626  -0.00047   0.00000   0.00000   0.00000  -1.39626
+    D5        0.71236   0.00003   0.00940   0.00076   0.01013   0.72250
+    D6        2.77335  -0.00016   0.00915  -0.00285   0.00631   2.77966
+    D7        3.09485   0.00039   0.00575   0.00483   0.01059   3.10544
+    D8       -0.00606  -0.00029  -0.00621   0.00061  -0.00561  -0.01167
+    D9        1.07076  -0.00001   0.00330  -0.00160   0.00172   1.07248
+   D10       -3.12285   0.00000   0.00335  -0.00031   0.00306  -3.11979
+   D11       -1.03625  -0.00001   0.00315  -0.00151   0.00167  -1.03458
+   D12       -1.03160  -0.00006  -0.00060  -0.00322  -0.00390  -1.03549
+   D13        1.05798  -0.00005  -0.00055  -0.00193  -0.00255   1.05543
+   D14       -3.13860  -0.00006  -0.00074  -0.00313  -0.00395   3.14063
+   D15       -3.13288   0.00005  -0.00096  -0.00075  -0.00165  -3.13453
+   D16       -1.04330   0.00006  -0.00090   0.00054  -0.00030  -1.04360
+   D17        1.04330   0.00005  -0.00110  -0.00066  -0.00170   1.04160
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000711     0.000450     NO
+ RMS     Force            0.000211     0.000300     YES
+ Maximum Displacement     0.018821     0.001800     NO
+ RMS     Displacement     0.006153     0.001200     NO
+ Predicted change in Energy=-2.459346D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.024192    0.428611    0.506234
+      2          6           0       -1.470700    0.247212    0.533139
+      3          6           0       -2.133840    0.980091   -0.641004
+      4          8           0        0.635377    1.217155    1.151204
+      5          8           0        0.616878   -0.388556   -0.363630
+      6          1           0       -1.699008   -0.810985    0.487762
+      7          1           0       -1.827803    0.642871    1.474444
+      8          1           0       -1.789626    0.588031   -1.590991
+      9          1           0       -3.209867    0.857922   -0.594466
+     10          1           0       -1.913904    2.041592   -0.607070
+     11          1           0        1.550800   -0.202243   -0.355623
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506099   0.000000
+     3  C    2.505472   1.534756   0.000000
+     4  O    1.187996   2.399657   3.307079   0.000000
+     5  O    1.332554   2.359317   3.084895   2.207571   0.000000
+     6  H    2.122819   1.083497   2.161284   3.162730   2.503326
+     7  H    2.100768   1.081723   2.163908   2.549811   3.227820
+     8  H    2.777355   2.174809   1.083822   3.714305   2.872524
+     9  H    3.443107   2.160824   1.083939   4.238196   4.031248
+    10  H    2.756333   2.171705   1.084577   3.204693   3.517064
+    11  H    1.863144   3.181411   3.880198   2.263453   0.952359
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761769   0.000000
+     8  H    2.507324   3.066163   0.000000
+     9  H    2.497832   2.497346   1.755843   0.000000
+    10  H    3.063011   2.509290   1.759655   1.755208   0.000000
+    11  H    3.412201   3.934250   3.648166   4.883129   4.135481
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602310   -0.132346    0.096764
+      2          6           0        0.794027   -0.209253    0.655924
+      3          6           0        1.836637    0.103419   -0.426054
+      4          8           0       -1.254996   -1.058838   -0.259532
+      5          8           0       -1.042688    1.122183    0.007750
+      6          1           0        0.885736    0.493948    1.475109
+      7          1           0        0.935275   -1.211746    1.036951
+      8          1           0        1.710484    1.108480   -0.811551
+      9          1           0        2.835564    0.022326   -0.013147
+     10          1           0        1.756410   -0.594434   -1.252416
+     11          1           0       -1.912123    1.103746   -0.380491
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7701244           3.9423502           3.2086216
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0088612025 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999996   -0.002577    0.000363    0.000745 Ang=  -0.31 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523140.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844739653     A.U. after   11 cycles
+            NFock= 11  Conv=0.67D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000065999   -0.000537691    0.000338951
+      2        6          -0.000141958    0.000670384    0.000129462
+      3        6           0.000014625   -0.000174920   -0.000119163
+      4        8          -0.000001899   -0.000015170    0.000005908
+      5        8           0.000028721    0.000274452   -0.000313623
+      6        1           0.000049465   -0.000028431    0.000013763
+      7        1           0.000027660   -0.000035916    0.000001473
+      8        1          -0.000002460   -0.000027914   -0.000025604
+      9        1          -0.000025578   -0.000010622   -0.000036394
+     10        1          -0.000021311   -0.000100600   -0.000000939
+     11        1           0.000006736   -0.000013572    0.000006168
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000670384 RMS     0.000185403
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000410694 RMS     0.000104112
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.55D-05 DEPred=-2.46D-05 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 4.48D-02 DXNew= 2.7941D+00 1.3432D-01
+ Trust test= 1.04D+00 RLast= 4.48D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.02195   0.02371   0.05097   0.05563
+     Eigenvalues ---    0.06183   0.06535   0.10264   0.12037   0.15286
+     Eigenvalues ---    0.16686   0.17781   0.18536   0.22297   0.25556
+     Eigenvalues ---    0.30229   0.34663   0.38126   0.40819   0.41404
+     Eigenvalues ---    0.44508   0.45416   0.47082   0.53276   0.57073
+     Eigenvalues ---    1.079221000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.63652216D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.02131   -0.02131
+ Iteration  1 RMS(Cart)=  0.00070595 RMS(Int)=  0.00000038
+ Iteration  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000030
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000030
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84611   0.00006   0.00000   0.00012   0.00013   2.84624
+    R2        2.24499  -0.00001  -0.00000   0.00002   0.00001   2.24500
+    R3        2.51816   0.00006  -0.00001   0.00007   0.00006   2.51823
+    R4        2.90027   0.00000  -0.00001  -0.00009  -0.00010   2.90017
+    R5        2.04751   0.00002  -0.00001   0.00007   0.00006   2.04757
+    R6        2.04416  -0.00002  -0.00000  -0.00006  -0.00006   2.04410
+    R7        2.04813   0.00003  -0.00001   0.00006   0.00005   2.04818
+    R8        2.04835   0.00003   0.00001   0.00001   0.00002   2.04837
+    R9        2.04955  -0.00010  -0.00001  -0.00018  -0.00019   2.04936
+   R10        1.79970   0.00000   0.00000  -0.00000   0.00000   1.79970
+    A1        2.19061  -0.00004  -0.00001  -0.00004  -0.00006   2.19056
+    A2        1.95980   0.00008   0.00000   0.00016   0.00016   1.95996
+    A3        2.13249  -0.00005   0.00002  -0.00011  -0.00009   2.13239
+    A4        1.93659   0.00015   0.00006   0.00069   0.00075   1.93733
+    A5        1.90290  -0.00009  -0.00001  -0.00060  -0.00062   1.90228
+    A6        1.87461  -0.00006  -0.00002  -0.00015  -0.00018   1.87443
+    A7        1.92121  -0.00017   0.00015  -0.00003   0.00012   1.92133
+    A8        1.92669   0.00016  -0.00013   0.00032   0.00019   1.92688
+    A9        1.90087   0.00001  -0.00005  -0.00025  -0.00030   1.90056
+   A10        1.93971  -0.00002   0.00003  -0.00012  -0.00009   1.93962
+   A11        1.92012   0.00004   0.00001   0.00009   0.00010   1.92022
+   A12        1.93457  -0.00000  -0.00003   0.00010   0.00007   1.93464
+   A13        1.88824  -0.00002   0.00000  -0.00018  -0.00018   1.88806
+   A14        1.89343   0.00001  -0.00000   0.00004   0.00004   1.89347
+   A15        1.88628  -0.00001  -0.00001   0.00007   0.00006   1.88634
+   A16        1.88673   0.00001   0.00002  -0.00003  -0.00001   1.88672
+    D1        1.71987   0.00019   0.00036   0.00023   0.00059   1.72046
+    D2       -2.44455   0.00001   0.00058   0.00023   0.00081  -2.44374
+    D3       -0.38739  -0.00006   0.00049  -0.00047   0.00002  -0.38737
+    D4       -1.39626   0.00041   0.00000   0.00000  -0.00000  -1.39626
+    D5        0.72250   0.00023   0.00022   0.00000   0.00022   0.72272
+    D6        2.77966   0.00017   0.00013  -0.00070  -0.00057   2.77909
+    D7        3.10544  -0.00009   0.00023   0.00057   0.00080   3.10624
+    D8       -0.01167   0.00012  -0.00012   0.00035   0.00023  -0.01144
+    D9        1.07248  -0.00008   0.00004  -0.00073  -0.00069   1.07178
+   D10       -3.11979  -0.00010   0.00007  -0.00098  -0.00091  -3.12070
+   D11       -1.03458  -0.00008   0.00004  -0.00076  -0.00073  -1.03531
+   D12       -1.03549   0.00005  -0.00008  -0.00040  -0.00049  -1.03598
+   D13        1.05543   0.00003  -0.00005  -0.00065  -0.00070   1.05472
+   D14        3.14063   0.00005  -0.00008  -0.00044  -0.00052   3.14011
+   D15       -3.13453   0.00004  -0.00004  -0.00028  -0.00031  -3.13484
+   D16       -1.04360   0.00003  -0.00001  -0.00052  -0.00053  -1.04413
+   D17        1.04160   0.00004  -0.00004  -0.00031  -0.00035   1.04125
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000153     0.000450     YES
+ RMS     Force            0.000043     0.000300     YES
+ Maximum Displacement     0.002376     0.001800     NO
+ RMS     Displacement     0.000706     0.001200     YES
+ Predicted change in Energy=-1.808839D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.024457    0.428640    0.506074
+      2          6           0       -1.470561    0.247698    0.532809
+      3          6           0       -2.134332    0.980307   -0.641075
+      4          8           0        0.635805    1.216688    1.151506
+      5          8           0        0.617206   -0.388717   -0.363619
+      6          1           0       -1.698537   -0.810615    0.487688
+      7          1           0       -1.827401    0.643047    1.474305
+      8          1           0       -1.789950    0.588540   -1.591155
+      9          1           0       -3.210281    0.857315   -0.594601
+     10          1           0       -1.915161    2.041861   -0.607058
+     11          1           0        1.551256   -0.203064   -0.354873
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506165   0.000000
+     3  C    2.506124   1.534703   0.000000
+     4  O    1.188002   2.399688   3.308003   0.000000
+     5  O    1.332588   2.359529   3.085802   2.207550   0.000000
+     6  H    2.122451   1.083529   2.161348   3.162240   2.503076
+     7  H    2.100671   1.081689   2.163974   2.549636   3.227787
+     8  H    2.777771   2.174720   1.083851   3.714976   2.873374
+     9  H    3.443657   2.160859   1.083952   4.239152   4.031824
+    10  H    2.757473   2.171632   1.084477   3.206382   3.518502
+    11  H    1.863169   3.181595   3.881474   2.263388   0.952362
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761577   0.000000
+     8  H    2.507505   3.066174   0.000000
+     9  H    2.497741   2.497727   1.755762   0.000000
+    10  H    3.063007   2.509273   1.759621   1.755175   0.000000
+    11  H    3.411771   3.934098   3.649478   4.884067   4.137552
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602411   -0.132311    0.096466
+      2          6           0        0.794043   -0.209341    0.655497
+      3          6           0        1.837347    0.103422   -0.425709
+      4          8           0       -1.255293   -1.058824   -0.259438
+      5          8           0       -1.043005    1.122196    0.007699
+      6          1           0        0.885126    0.493721    1.474913
+      7          1           0        0.934953   -1.211763    1.036740
+      8          1           0        1.711094    1.108402   -0.811465
+      9          1           0        2.836031    0.022972   -0.012055
+     10          1           0        1.758062   -0.594552   -1.251927
+     11          1           0       -1.912764    1.103621   -0.379815
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7723740           3.9407498           3.2072673
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9982359695 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000014    0.000062   -0.000008 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523140.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844739882     A.U. after    9 cycles
+            NFock=  9  Conv=0.43D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000081044   -0.000506671    0.000336139
+      2        6          -0.000098784    0.000552722    0.000165048
+      3        6           0.000039494   -0.000257016   -0.000167246
+      4        8          -0.000011322   -0.000009667   -0.000005516
+      5        8          -0.000016370    0.000286986   -0.000304077
+      6        1           0.000014149   -0.000010580   -0.000010440
+      7        1           0.000013069    0.000000803    0.000012518
+      8        1          -0.000001417   -0.000012333   -0.000015677
+      9        1          -0.000014136   -0.000007244   -0.000012315
+     10        1          -0.000005341   -0.000033449   -0.000000004
+     11        1          -0.000000386   -0.000003550    0.000001569
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000552722 RMS     0.000173417
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000423913 RMS     0.000099253
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.29D-07 DEPred=-1.81D-07 R= 1.27D+00
+ Trust test= 1.27D+00 RLast= 2.59D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00285   0.02223   0.02362   0.04857   0.05645
+     Eigenvalues ---    0.06138   0.06497   0.09704   0.12127   0.15266
+     Eigenvalues ---    0.16474   0.17780   0.18510   0.21401   0.23373
+     Eigenvalues ---    0.30222   0.34765   0.38183   0.40835   0.41515
+     Eigenvalues ---    0.43129   0.44584   0.46694   0.52735   0.56926
+     Eigenvalues ---    1.079561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-4.73315389D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.33252   -0.33819    0.00567
+ Iteration  1 RMS(Cart)=  0.00024825 RMS(Int)=  0.00000010
+ Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000017
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84624   0.00002   0.00004   0.00004   0.00008   2.84632
+    R2        2.24500  -0.00002   0.00000  -0.00001  -0.00001   2.24499
+    R3        2.51823   0.00002   0.00002  -0.00000   0.00002   2.51825
+    R4        2.90017  -0.00001  -0.00003  -0.00004  -0.00007   2.90010
+    R5        2.04757   0.00001   0.00002   0.00000   0.00003   2.04760
+    R6        2.04410   0.00001  -0.00002   0.00003   0.00001   2.04411
+    R7        2.04818   0.00002   0.00002   0.00003   0.00005   2.04823
+    R8        2.04837   0.00001   0.00001   0.00003   0.00004   2.04841
+    R9        2.04936  -0.00003  -0.00006  -0.00003  -0.00010   2.04927
+   R10        1.79970  -0.00000   0.00000  -0.00000   0.00000   1.79970
+    A1        2.19056  -0.00002  -0.00002  -0.00007  -0.00008   2.19047
+    A2        1.95996   0.00003   0.00005   0.00006   0.00012   1.96008
+    A3        2.13239  -0.00001  -0.00004   0.00001  -0.00003   2.13236
+    A4        1.93733   0.00004   0.00023   0.00002   0.00025   1.93759
+    A5        1.90228  -0.00002  -0.00020  -0.00003  -0.00023   1.90205
+    A6        1.87443  -0.00003  -0.00005  -0.00008  -0.00013   1.87430
+    A7        1.92133  -0.00018  -0.00000  -0.00006  -0.00006   1.92127
+    A8        1.92688   0.00017   0.00010   0.00004   0.00014   1.92702
+    A9        1.90056   0.00001  -0.00009   0.00010   0.00002   1.90058
+   A10        1.93962  -0.00000  -0.00004  -0.00000  -0.00004   1.93958
+   A11        1.92022   0.00001   0.00003   0.00000   0.00003   1.92025
+   A12        1.93464  -0.00000   0.00003   0.00002   0.00005   1.93469
+   A13        1.88806  -0.00001  -0.00006  -0.00007  -0.00013   1.88793
+   A14        1.89347   0.00000   0.00001   0.00002   0.00003   1.89350
+   A15        1.88634   0.00000   0.00002   0.00003   0.00005   1.88639
+   A16        1.88672   0.00000  -0.00001  -0.00000  -0.00001   1.88671
+    D1        1.72046   0.00018   0.00010   0.00006   0.00016   1.72062
+    D2       -2.44374  -0.00002   0.00012  -0.00002   0.00010  -2.44365
+    D3       -0.38737  -0.00004  -0.00012   0.00004  -0.00008  -0.38745
+    D4       -1.39626   0.00042  -0.00000   0.00000  -0.00000  -1.39626
+    D5        0.72272   0.00022   0.00002  -0.00008  -0.00006   0.72265
+    D6        2.77909   0.00021  -0.00022  -0.00002  -0.00024   2.77885
+    D7        3.10624  -0.00011   0.00021   0.00004   0.00025   3.10648
+    D8       -0.01144   0.00012   0.00011  -0.00002   0.00009  -0.01135
+    D9        1.07178  -0.00007  -0.00024   0.00006  -0.00018   1.07160
+   D10       -3.12070  -0.00008  -0.00032  -0.00003  -0.00035  -3.12104
+   D11       -1.03531  -0.00007  -0.00025   0.00002  -0.00023  -1.03554
+   D12       -1.03598   0.00004  -0.00014   0.00012  -0.00002  -1.03600
+   D13        1.05472   0.00003  -0.00022   0.00003  -0.00019   1.05454
+   D14        3.14011   0.00004  -0.00015   0.00008  -0.00007   3.14004
+   D15       -3.13484   0.00003  -0.00009   0.00000  -0.00009  -3.13493
+   D16       -1.04413   0.00003  -0.00017  -0.00008  -0.00026  -1.04439
+   D17        1.04125   0.00003  -0.00011  -0.00003  -0.00014   1.04111
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000044     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000766     0.001800     YES
+ RMS     Displacement     0.000248     0.001200     YES
+ Predicted change in Energy=-2.283334D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5062         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.188          -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3326         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5347         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0835         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0817         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0839         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0845         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.5096         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2976         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.177          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.0009         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              108.9925         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.397          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.0842         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              110.4021         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              108.8943         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.132          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0205         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.8468         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1776         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4876         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0791         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.1012         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             98.5753         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)           -140.0162         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -22.1944         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -79.9999         -DE/DX =    0.0004              !
+ ! D5    D(5,1,2,6)             41.4085         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)            159.2303         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           177.9742         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.6555         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.4086         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)           -178.8029         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -59.319          -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -59.3573         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.4313         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.9151         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.613          -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.8244         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.6594         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02798706 RMS(Int)=  0.02004893
+ Iteration  2 RMS(Cart)=  0.00063820 RMS(Int)=  0.02004356
+ Iteration  3 RMS(Cart)=  0.00000183 RMS(Int)=  0.02004356
+ Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.02004356
+ Iteration  1 RMS(Cart)=  0.01593500 RMS(Int)=  0.01136771
+ Iteration  2 RMS(Cart)=  0.00906791 RMS(Int)=  0.01268195
+ Iteration  3 RMS(Cart)=  0.00515239 RMS(Int)=  0.01438770
+ Iteration  4 RMS(Cart)=  0.00292536 RMS(Int)=  0.01556602
+ Iteration  5 RMS(Cart)=  0.00166026 RMS(Int)=  0.01628662
+ Iteration  6 RMS(Cart)=  0.00094206 RMS(Int)=  0.01670982
+ Iteration  7 RMS(Cart)=  0.00053448 RMS(Int)=  0.01695415
+ Iteration  8 RMS(Cart)=  0.00030322 RMS(Int)=  0.01709406
+ Iteration  9 RMS(Cart)=  0.00017201 RMS(Int)=  0.01717383
+ Iteration 10 RMS(Cart)=  0.00009758 RMS(Int)=  0.01721921
+ Iteration 11 RMS(Cart)=  0.00005535 RMS(Int)=  0.01724500
+ Iteration 12 RMS(Cart)=  0.00003140 RMS(Int)=  0.01725964
+ Iteration 13 RMS(Cart)=  0.00001781 RMS(Int)=  0.01726795
+ Iteration 14 RMS(Cart)=  0.00001010 RMS(Int)=  0.01727266
+ Iteration 15 RMS(Cart)=  0.00000573 RMS(Int)=  0.01727534
+ Iteration 16 RMS(Cart)=  0.00000325 RMS(Int)=  0.01727685
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.01727771
+ Iteration 18 RMS(Cart)=  0.00000105 RMS(Int)=  0.01727820
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01727848
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018459    0.404515    0.549638
+      2          6           0       -1.481714    0.270713    0.570673
+      3          6           0       -2.108889    0.960050   -0.648811
+      4          8           0        0.653521    1.161000    1.209881
+      5          8           0        0.574441   -0.323271   -0.419251
+      6          1           0       -1.745648   -0.777451    0.493382
+      7          1           0       -1.824421    0.649978    1.523996
+      8          1           0       -1.745295    0.525797   -1.573076
+      9          1           0       -3.186909    0.849047   -0.624226
+     10          1           0       -1.879763    2.020052   -0.653339
+     11          1           0        1.508719   -0.138729   -0.428868
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506275   0.000000
+     3  C    2.504098   1.534821   0.000000
+     4  O    1.188063   2.400089   3.335570   0.000000
+     5  O    1.333242   2.358080   2.983265   2.205308   0.000000
+     6  H    2.124213   1.083643   2.110796   3.166540   2.534165
+     7  H    2.099008   1.081718   2.213178   2.549512   3.236968
+     8  H    2.762508   2.174903   1.083994   3.728626   2.726427
+     9  H    3.442375   2.161005   1.083998   4.267337   3.945135
+    10  H    2.767735   2.171828   1.084492   3.259922   3.401334
+    11  H    1.863723   3.179531   3.787186   2.259680   0.952378
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762364   0.000000
+     8  H    2.443093   3.100571   0.000000
+     9  H    2.443722   2.551639   1.755863   0.000000
+    10  H    3.026380   2.573122   1.759771   1.755200   0.000000
+    11  H    3.442297   3.942786   3.512750   4.802373   4.023995
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.615980   -0.138781    0.119970
+      2          6           0        0.789789   -0.349757    0.618134
+      3          6           0        1.814693    0.127155   -0.420039
+      4          8           0       -1.328564   -0.984110   -0.314929
+      5          8           0       -0.943370    1.152714    0.071067
+      6          1           0        0.948751    0.258974    1.500437
+      7          1           0        0.880853   -1.392833    0.889823
+      8          1           0        1.689348    1.181792   -0.636997
+      9          1           0        2.820510   -0.023647   -0.045014
+     10          1           0        1.713825   -0.428766   -1.345728
+     11          1           0       -1.808818    1.223940   -0.320020
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7673782           4.0019142           3.2360726
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3543034652 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.998699   -0.047121   -0.004109    0.019042 Ang=  -5.85 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523113.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843399129     A.U. after   12 cycles
+            NFock= 12  Conv=0.83D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001304483    0.011796096   -0.011929095
+      2        6           0.001953942   -0.012048399   -0.002450783
+      3        6          -0.000355882    0.007205196    0.003489533
+      4        8           0.000268528   -0.004352421    0.005128001
+      5        8           0.000891754   -0.004029305    0.002990136
+      6        1           0.002191316   -0.002181550    0.005203703
+      7        1          -0.003310658    0.003319277   -0.003374091
+      8        1           0.000402127   -0.000383489    0.001576795
+      9        1           0.000021079    0.000074880    0.000387958
+     10        1          -0.000632731    0.000592560   -0.001113929
+     11        1          -0.000124992    0.000007154    0.000091774
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012048399 RMS     0.004433389
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007152943 RMS     0.002399009
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.02213   0.02362   0.04838   0.05672
+     Eigenvalues ---    0.06135   0.06509   0.09702   0.12165   0.15266
+     Eigenvalues ---    0.16451   0.17768   0.18536   0.21382   0.23326
+     Eigenvalues ---    0.30192   0.34762   0.38179   0.40794   0.41500
+     Eigenvalues ---    0.43102   0.44582   0.46691   0.52721   0.56928
+     Eigenvalues ---    1.079561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.61651564D-03 EMin= 2.85147137D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04143600 RMS(Int)=  0.00168877
+ Iteration  2 RMS(Cart)=  0.00173997 RMS(Int)=  0.00049865
+ Iteration  3 RMS(Cart)=  0.00000166 RMS(Int)=  0.00049865
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049865
+ Iteration  1 RMS(Cart)=  0.00001406 RMS(Int)=  0.00001024
+ Iteration  2 RMS(Cart)=  0.00000798 RMS(Int)=  0.00001143
+ Iteration  3 RMS(Cart)=  0.00000453 RMS(Int)=  0.00001297
+ Iteration  4 RMS(Cart)=  0.00000257 RMS(Int)=  0.00001403
+ Iteration  5 RMS(Cart)=  0.00000146 RMS(Int)=  0.00001468
+ Iteration  6 RMS(Cart)=  0.00000083 RMS(Int)=  0.00001506
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84645   0.00009   0.00000   0.00103   0.00103   2.84748
+    R2        2.24511   0.00022   0.00000  -0.00046  -0.00046   2.24465
+    R3        2.51946   0.00028   0.00000   0.00000   0.00000   2.51946
+    R4        2.90039   0.00015   0.00000  -0.00133  -0.00133   2.89906
+    R5        2.04779   0.00121   0.00000   0.00240   0.00240   2.05019
+    R6        2.04415  -0.00076   0.00000  -0.00049  -0.00049   2.04366
+    R7        2.04845  -0.00106   0.00000  -0.00103  -0.00103   2.04742
+    R8        2.04846  -0.00002   0.00000   0.00040   0.00040   2.04886
+    R9        2.04939   0.00045   0.00000  -0.00015  -0.00015   2.04924
+   R10        1.79973  -0.00012   0.00000  -0.00029  -0.00029   1.79945
+    A1        2.19096  -0.00089   0.00000   0.00318   0.00171   2.19267
+    A2        1.95733   0.00112   0.00000   0.00403   0.00256   1.95989
+    A3        2.12766   0.00047   0.00000   0.00408   0.00261   2.13027
+    A4        1.93476  -0.00008   0.00000   0.01671   0.01610   1.95086
+    A5        1.90445  -0.00261   0.00000  -0.01189  -0.01308   1.89138
+    A6        1.87203   0.00325   0.00000  -0.00097  -0.00123   1.87080
+    A7        1.85275   0.00647   0.00000   0.05668   0.05679   1.90954
+    A8        1.99687  -0.00660   0.00000  -0.05746  -0.05711   1.93977
+    A9        1.90163  -0.00050   0.00000  -0.00233  -0.00157   1.90006
+   A10        1.93958  -0.00218   0.00000  -0.00054  -0.00054   1.93904
+   A11        1.92023  -0.00045   0.00000  -0.00140  -0.00140   1.91883
+   A12        1.93475   0.00239   0.00000   0.00328   0.00328   1.93803
+   A13        1.88797   0.00095   0.00000   0.00007   0.00007   1.88805
+   A14        1.89350  -0.00003   0.00000   0.00016   0.00016   1.89366
+   A15        1.88630  -0.00066   0.00000  -0.00167  -0.00167   1.88463
+   A16        1.88668  -0.00016   0.00000  -0.00091  -0.00091   1.88577
+    D1        1.79236  -0.00095   0.00000   0.09945   0.09951   1.89187
+    D2       -2.45646   0.00531   0.00000   0.17092   0.17076  -2.28570
+    D3       -0.39899   0.00513   0.00000   0.16126   0.16134  -0.23765
+    D4       -1.22173  -0.00715   0.00000   0.00000   0.00001  -1.22173
+    D5        0.81264  -0.00089   0.00000   0.07147   0.07125   0.88389
+    D6        2.87011  -0.00107   0.00000   0.06180   0.06183   2.93194
+    D7        3.05724   0.00294   0.00000   0.05379   0.05385   3.11109
+    D8        0.03785  -0.00288   0.00000  -0.04145  -0.04151  -0.00366
+    D9        1.04338   0.00065   0.00000   0.02607   0.02636   1.06974
+   D10        3.13397   0.00014   0.00000   0.02490   0.02519  -3.12403
+   D11       -1.06380   0.00054   0.00000   0.02401   0.02430  -1.03950
+   D12       -1.02261  -0.00000   0.00000  -0.00205  -0.00264  -1.02526
+   D13        1.06797  -0.00051   0.00000  -0.00322  -0.00381   1.06416
+   D14       -3.12980  -0.00011   0.00000  -0.00411  -0.00470  -3.13450
+   D15       -3.12032   0.00009   0.00000  -0.00402  -0.00373  -3.12405
+   D16       -1.02974  -0.00042   0.00000  -0.00519  -0.00489  -1.03463
+   D17        1.05568  -0.00001   0.00000  -0.00608  -0.00579   1.04989
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004769     0.000450     NO
+ RMS     Force            0.001754     0.000300     NO
+ Maximum Displacement     0.122657     0.001800     NO
+ RMS     Displacement     0.041040     0.001200     NO
+ Predicted change in Energy=-1.423899D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.024913    0.413796    0.534690
+      2          6           0       -1.474862    0.269033    0.549659
+      3          6           0       -2.125438    0.960569   -0.655349
+      4          8           0        0.661617    1.096092    1.269534
+      5          8           0        0.592016   -0.297771   -0.439784
+      6          1           0       -1.716442   -0.788500    0.532163
+      7          1           0       -1.827591    0.692960    1.479940
+      8          1           0       -1.784910    0.523645   -1.586476
+      9          1           0       -3.203202    0.853474   -0.605696
+     10          1           0       -1.894514    2.020038   -0.667691
+     11          1           0        1.530914   -0.141636   -0.410992
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506820   0.000000
+     3  C    2.517769   1.534117   0.000000
+     4  O    1.187819   2.401414   3.389869   0.000000
+     5  O    1.333242   2.360561   3.002407   2.206687   0.000000
+     6  H    2.116090   1.084916   2.153301   3.122590   2.552347
+     7  H    2.098380   1.081459   2.172507   2.530403   3.243668
+     8  H    2.790496   2.173483   1.083448   3.803943   2.763947
+     9  H    3.451742   2.159531   1.084210   4.302578   3.969455
+    10  H    2.776676   2.173492   1.084413   3.337712   3.406907
+    11  H    1.863024   3.182167   3.826679   2.260933   0.952226
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762202   0.000000
+     8  H    2.492999   3.071383   0.000000
+     9  H    2.490232   2.503587   1.755639   0.000000
+    10  H    3.059288   2.525457   1.759366   1.754246   0.000000
+    11  H    3.442861   3.943568   3.580370   4.841488   4.058606
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613820   -0.133882    0.084654
+      2          6           0        0.784740   -0.369328    0.593672
+      3          6           0        1.843008    0.133680   -0.396564
+      4          8           0       -1.359666   -0.973251   -0.302758
+      5          8           0       -0.938644    1.159169    0.078023
+      6          1           0        0.897360    0.153000    1.537882
+      7          1           0        0.886954   -1.431829    0.767450
+      8          1           0        1.751107    1.201280   -0.556699
+      9          1           0        2.835965   -0.066066   -0.009722
+     10          1           0        1.749687   -0.367119   -1.353875
+     11          1           0       -1.818162    1.240563   -0.277728
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8892475           3.9481207           3.1779545
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0119646745 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999921   -0.011805    0.002146    0.003809 Ang=  -1.44 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844848333     A.U. after   12 cycles
+            NFock= 12  Conv=0.59D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000178049    0.001573351   -0.001685635
+      2        6           0.000662665   -0.001378371   -0.000285828
+      3        6          -0.000060326    0.000080115    0.000169566
+      4        8           0.000016609   -0.000549429    0.000761655
+      5        8          -0.000330352   -0.000334696    0.000398841
+      6        1           0.000048279    0.000157075    0.000811400
+      7        1          -0.000488135    0.000043508   -0.000365490
+      8        1           0.000083683    0.000120531    0.000167512
+      9        1           0.000125337    0.000078038    0.000112222
+     10        1           0.000040489    0.000244948   -0.000076688
+     11        1           0.000079800   -0.000035069   -0.000007554
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001685635 RMS     0.000558375
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000737017 RMS     0.000290140
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.42D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 2.96D-01 DXNew= 2.7941D+00 8.8799D-01
+ Trust test= 1.02D+00 RLast= 2.96D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.02208   0.02354   0.04829   0.05650
+     Eigenvalues ---    0.06136   0.06496   0.09735   0.11995   0.15263
+     Eigenvalues ---    0.16468   0.17779   0.18432   0.21329   0.23417
+     Eigenvalues ---    0.30220   0.34766   0.38184   0.40861   0.41514
+     Eigenvalues ---    0.43116   0.44584   0.46688   0.52749   0.56927
+     Eigenvalues ---    1.079561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.52560403D-06 EMin= 2.85268343D-03
+ Quartic linear search produced a step of  0.13205.
+ Iteration  1 RMS(Cart)=  0.00484495 RMS(Int)=  0.00008135
+ Iteration  2 RMS(Cart)=  0.00003444 RMS(Int)=  0.00007548
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007548
+ Iteration  1 RMS(Cart)=  0.00000291 RMS(Int)=  0.00000212
+ Iteration  2 RMS(Cart)=  0.00000165 RMS(Int)=  0.00000237
+ Iteration  3 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000268
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84748  -0.00034   0.00014  -0.00097  -0.00084   2.84664
+    R2        2.24465   0.00016  -0.00006   0.00007   0.00001   2.24466
+    R3        2.51946  -0.00020   0.00000  -0.00048  -0.00048   2.51898
+    R4        2.89906  -0.00014  -0.00018  -0.00037  -0.00054   2.89852
+    R5        2.05019  -0.00018   0.00032  -0.00084  -0.00052   2.04967
+    R6        2.04366  -0.00014  -0.00006   0.00009   0.00003   2.04369
+    R7        2.04742  -0.00017  -0.00014  -0.00017  -0.00030   2.04712
+    R8        2.04886  -0.00013   0.00005  -0.00031  -0.00025   2.04860
+    R9        2.04924   0.00025  -0.00002   0.00073   0.00071   2.04996
+   R10        1.79945   0.00007  -0.00004   0.00010   0.00006   1.79951
+    A1        2.19267  -0.00004   0.00023   0.00040   0.00040   2.19307
+    A2        1.95989  -0.00030   0.00034  -0.00144  -0.00133   1.95856
+    A3        2.13027   0.00036   0.00034   0.00109   0.00121   2.13148
+    A4        1.95086  -0.00054   0.00213  -0.00223  -0.00020   1.95066
+    A5        1.89138  -0.00000  -0.00173   0.00226   0.00037   1.89174
+    A6        1.87080   0.00055  -0.00016   0.00165   0.00145   1.87224
+    A7        1.90954   0.00074   0.00750   0.00016   0.00768   1.91721
+    A8        1.93977  -0.00045  -0.00754   0.00112  -0.00637   1.93340
+    A9        1.90006  -0.00029  -0.00021  -0.00296  -0.00306   1.89700
+   A10        1.93904  -0.00007  -0.00007   0.00109   0.00102   1.94006
+   A11        1.91883  -0.00008  -0.00018   0.00051   0.00032   1.91916
+   A12        1.93803   0.00010   0.00043  -0.00146  -0.00102   1.93701
+   A13        1.88805   0.00014   0.00001   0.00118   0.00119   1.88924
+   A14        1.89366  -0.00005   0.00002  -0.00097  -0.00095   1.89271
+   A15        1.88463  -0.00003  -0.00022  -0.00034  -0.00056   1.88407
+   A16        1.88577   0.00007  -0.00012   0.00096   0.00084   1.88661
+    D1        1.89187   0.00008   0.01314   0.00213   0.01527   1.90714
+    D2       -2.28570   0.00065   0.02255   0.00244   0.02496  -2.26074
+    D3       -0.23765   0.00060   0.02130   0.00101   0.02233  -0.21532
+    D4       -1.22173  -0.00066   0.00000   0.00000   0.00000  -1.22173
+    D5        0.88389  -0.00008   0.00941   0.00031   0.00968   0.89357
+    D6        2.93194  -0.00013   0.00816  -0.00111   0.00705   2.93900
+    D7        3.11109   0.00038   0.00711   0.00168   0.00880   3.11989
+    D8       -0.00366  -0.00032  -0.00548  -0.00035  -0.00584  -0.00950
+    D9        1.06974  -0.00000   0.00348  -0.00220   0.00132   1.07107
+   D10       -3.12403   0.00007   0.00333   0.00030   0.00367  -3.12036
+   D11       -1.03950   0.00005   0.00321  -0.00072   0.00253  -1.03697
+   D12       -1.02526  -0.00014  -0.00035  -0.00371  -0.00415  -1.02941
+   D13        1.06416  -0.00007  -0.00050  -0.00122  -0.00180   1.06236
+   D14       -3.13450  -0.00009  -0.00062  -0.00223  -0.00294  -3.13744
+   D15       -3.12405   0.00003  -0.00049  -0.00084  -0.00129  -3.12534
+   D16       -1.03463   0.00010  -0.00065   0.00166   0.00105  -1.03358
+   D17        1.04989   0.00008  -0.00076   0.00064  -0.00008   1.04981
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000608     0.000450     NO
+ RMS     Force            0.000250     0.000300     YES
+ Maximum Displacement     0.014590     0.001800     NO
+ RMS     Displacement     0.004843     0.001200     NO
+ Predicted change in Energy=-2.349272D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025084    0.416683    0.532443
+      2          6           0       -1.473910    0.268530    0.547882
+      3          6           0       -2.126143    0.959487   -0.656196
+      4          8           0        0.662138    1.088372    1.276699
+      5          8           0        0.591716   -0.293260   -0.443141
+      6          1           0       -1.713293   -0.789332    0.539623
+      7          1           0       -1.829387    0.697068    1.475016
+      8          1           0       -1.786572    0.523946   -1.588132
+      9          1           0       -3.203785    0.853383   -0.604742
+     10          1           0       -1.894760    2.019246   -0.668217
+     11          1           0        1.531411   -0.142422   -0.411234
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506376   0.000000
+     3  C    2.516997   1.533829   0.000000
+     4  O    1.187822   2.401253   3.395174   0.000000
+     5  O    1.332987   2.358928   3.000254   2.207196   0.000000
+     6  H    2.115769   1.084641   2.158425   3.116365   2.554404
+     7  H    2.099076   1.081474   2.167715   2.529851   3.243734
+     8  H    2.791136   2.173833   1.083287   3.810776   2.763165
+     9  H    3.451013   2.159412   1.084075   4.305857   3.968215
+    10  H    2.774094   2.172790   1.084790   3.344691   3.403073
+    11  H    1.863369   3.181311   3.827781   2.262655   0.952259
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760063   0.000000
+     8  H    2.501482   3.068335   0.000000
+     9  H    2.495927   2.497758   1.756155   0.000000
+    10  H    3.062666   2.519102   1.758940   1.754084   0.000000
+    11  H    3.442488   3.944318   3.583036   4.842639   4.059249
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613124   -0.133202    0.079282
+      2          6           0        0.783317   -0.373217    0.590667
+      3          6           0        1.844526    0.134283   -0.393666
+      4          8           0       -1.364488   -0.970680   -0.301516
+      5          8           0       -0.934735    1.160405    0.079938
+      6          1           0        0.891110    0.135036    1.542772
+      7          1           0        0.887624   -1.437464    0.752169
+      8          1           0        1.755921    1.202929   -0.547471
+      9          1           0        2.836255   -0.071961   -0.007458
+     10          1           0        1.750668   -0.359751   -1.354859
+     11          1           0       -1.816110    1.246225   -0.270221
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9024565           3.9474729           3.1749084
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0208010383 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001926    0.000103    0.000911 Ang=  -0.24 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872319     A.U. after   11 cycles
+            NFock= 11  Conv=0.70D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000059375   -0.000346213    0.000168661
+      2        6           0.000064240    0.000322786    0.000067403
+      3        6          -0.000072525   -0.000173755   -0.000152279
+      4        8           0.000058307    0.000045316    0.000013561
+      5        8          -0.000044312    0.000161756   -0.000149543
+      6        1          -0.000005134    0.000039491    0.000056755
+      7        1          -0.000016059   -0.000081921   -0.000039673
+      8        1          -0.000007151    0.000015081    0.000018529
+      9        1           0.000033919    0.000015238   -0.000002812
+     10        1           0.000006965   -0.000001488    0.000012266
+     11        1           0.000041126    0.000003709    0.000007132
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000346213 RMS     0.000109653
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000209345 RMS     0.000054834
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.40D-05 DEPred=-2.35D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 4.23D-02 DXNew= 2.7941D+00 1.2677D-01
+ Trust test= 1.02D+00 RLast= 4.23D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.02167   0.02356   0.04817   0.05631
+     Eigenvalues ---    0.06131   0.06497   0.09753   0.11918   0.15255
+     Eigenvalues ---    0.16504   0.17777   0.18453   0.21465   0.23426
+     Eigenvalues ---    0.30218   0.34770   0.38182   0.40855   0.41510
+     Eigenvalues ---    0.43137   0.44579   0.46687   0.52740   0.56935
+     Eigenvalues ---    1.079321000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.64375182D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99931    0.00069
+ Iteration  1 RMS(Cart)=  0.00026800 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000003
+ Iteration  1 RMS(Cart)=  0.00000055 RMS(Int)=  0.00000040
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84664  -0.00002   0.00000  -0.00009  -0.00009   2.84655
+    R2        2.24466   0.00007  -0.00000   0.00006   0.00006   2.24472
+    R3        2.51898   0.00001   0.00000   0.00003   0.00003   2.51901
+    R4        2.89852   0.00005   0.00000   0.00008   0.00008   2.89860
+    R5        2.04967  -0.00004   0.00000  -0.00004  -0.00004   2.04963
+    R6        2.04369  -0.00006  -0.00000  -0.00011  -0.00011   2.04358
+    R7        2.04712  -0.00002   0.00000  -0.00006  -0.00006   2.04705
+    R8        2.04860  -0.00004   0.00000  -0.00011  -0.00011   2.04850
+    R9        2.04996  -0.00000  -0.00000   0.00003   0.00003   2.04998
+   R10        1.79951   0.00004  -0.00000   0.00006   0.00006   1.79957
+    A1        2.19307   0.00003  -0.00000   0.00013   0.00013   2.19320
+    A2        1.95856  -0.00000   0.00000  -0.00003  -0.00002   1.95854
+    A3        2.13148  -0.00003  -0.00000  -0.00010  -0.00011   2.13137
+    A4        1.95066   0.00004   0.00000   0.00036   0.00036   1.95102
+    A5        1.89174  -0.00002  -0.00000  -0.00008  -0.00008   1.89166
+    A6        1.87224   0.00000  -0.00000   0.00014   0.00014   1.87238
+    A7        1.91721  -0.00007  -0.00001   0.00015   0.00015   1.91736
+    A8        1.93340   0.00007   0.00000   0.00001   0.00001   1.93341
+    A9        1.89700  -0.00003   0.00000  -0.00061  -0.00061   1.89639
+   A10        1.94006   0.00001  -0.00000   0.00007   0.00007   1.94012
+   A11        1.91916   0.00001  -0.00000   0.00004   0.00004   1.91920
+   A12        1.93701  -0.00003   0.00000  -0.00017  -0.00017   1.93684
+   A13        1.88924  -0.00000  -0.00000   0.00011   0.00011   1.88934
+   A14        1.89271   0.00000   0.00000  -0.00002  -0.00002   1.89269
+   A15        1.88407   0.00000   0.00000  -0.00002  -0.00002   1.88405
+   A16        1.88661  -0.00000  -0.00000  -0.00007  -0.00007   1.88654
+    D1        1.90714   0.00007  -0.00001  -0.00014  -0.00015   1.90699
+    D2       -2.26074   0.00000  -0.00002   0.00023   0.00021  -2.26053
+    D3       -0.21532  -0.00004  -0.00002  -0.00046  -0.00048  -0.21579
+    D4       -1.22173   0.00021  -0.00000   0.00000  -0.00000  -1.22173
+    D5        0.89357   0.00014  -0.00001   0.00037   0.00036   0.89393
+    D6        2.93900   0.00009  -0.00000  -0.00032  -0.00033   2.93867
+    D7        3.11989  -0.00006  -0.00001   0.00016   0.00015   3.12004
+    D8       -0.00950   0.00007   0.00000   0.00029   0.00030  -0.00920
+    D9        1.07107  -0.00004  -0.00000   0.00017   0.00016   1.07123
+   D10       -3.12036  -0.00003  -0.00000   0.00037   0.00037  -3.11999
+   D11       -1.03697  -0.00004  -0.00000   0.00026   0.00026  -1.03671
+   D12       -1.02941  -0.00000   0.00000  -0.00007  -0.00007  -1.02948
+   D13        1.06236   0.00001   0.00000   0.00013   0.00013   1.06249
+   D14       -3.13744   0.00000   0.00000   0.00002   0.00003  -3.13742
+   D15       -3.12534   0.00003   0.00000   0.00058   0.00059  -3.12475
+   D16       -1.03358   0.00005  -0.00000   0.00079   0.00079  -1.03278
+   D17        1.04981   0.00004   0.00000   0.00068   0.00068   1.05049
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000065     0.000450     YES
+ RMS     Force            0.000026     0.000300     YES
+ Maximum Displacement     0.000857     0.001800     YES
+ RMS     Displacement     0.000268     0.001200     YES
+ Predicted change in Energy=-8.147515D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5064         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5338         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0846         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0815         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0833         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0848         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6538         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2174         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1247         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.7648         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              108.3889         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.2715         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.8482         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              110.7755         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              108.6904         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.157          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.9596         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.9825         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2452         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4444         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9492         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0948         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            109.2714         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)           -129.5309         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -12.3368         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -69.9998         -DE/DX =    0.0002              !
+ ! D5    D(5,1,2,6)             51.198          -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            168.3921         -DE/DX =    0.0001              !
+ ! D7    D(2,1,5,11)           178.7566         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.5441         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.3676         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -178.7832         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -59.4141         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -58.9807         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.8685         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.7623         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.0687         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.2195         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.1497         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02749367 RMS(Int)=  0.02005472
+ Iteration  2 RMS(Cart)=  0.00061230 RMS(Int)=  0.02004955
+ Iteration  3 RMS(Cart)=  0.00000166 RMS(Int)=  0.02004955
+ Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.02004955
+ Iteration  1 RMS(Cart)=  0.01563586 RMS(Int)=  0.01137895
+ Iteration  2 RMS(Cart)=  0.00889502 RMS(Int)=  0.01269402
+ Iteration  3 RMS(Cart)=  0.00505502 RMS(Int)=  0.01440258
+ Iteration  4 RMS(Cart)=  0.00287136 RMS(Int)=  0.01558393
+ Iteration  5 RMS(Cart)=  0.00163059 RMS(Int)=  0.01630702
+ Iteration  6 RMS(Cart)=  0.00092587 RMS(Int)=  0.01673205
+ Iteration  7 RMS(Cart)=  0.00052568 RMS(Int)=  0.01697764
+ Iteration  8 RMS(Cart)=  0.00029845 RMS(Int)=  0.01711838
+ Iteration  9 RMS(Cart)=  0.00016944 RMS(Int)=  0.01719870
+ Iteration 10 RMS(Cart)=  0.00009620 RMS(Int)=  0.01724443
+ Iteration 11 RMS(Cart)=  0.00005461 RMS(Int)=  0.01727043
+ Iteration 12 RMS(Cart)=  0.00003101 RMS(Int)=  0.01728521
+ Iteration 13 RMS(Cart)=  0.00001760 RMS(Int)=  0.01729360
+ Iteration 14 RMS(Cart)=  0.00000999 RMS(Int)=  0.01729837
+ Iteration 15 RMS(Cart)=  0.00000567 RMS(Int)=  0.01730107
+ Iteration 16 RMS(Cart)=  0.00000322 RMS(Int)=  0.01730261
+ Iteration 17 RMS(Cart)=  0.00000183 RMS(Int)=  0.01730348
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.01730398
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01730426
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019046    0.387351    0.570080
+      2          6           0       -1.484279    0.291752    0.582338
+      3          6           0       -2.102155    0.939266   -0.663512
+      4          8           0        0.679192    1.023369    1.325631
+      5          8           0        0.551420   -0.221611   -0.490243
+      6          1           0       -1.763052   -0.755809    0.543166
+      7          1           0       -1.822179    0.706074    1.522384
+      8          1           0       -1.749054    0.460560   -1.568964
+      9          1           0       -3.181929    0.848972   -0.630571
+     10          1           0       -1.856436    1.994693   -0.715034
+     11          1           0        1.491926   -0.072917   -0.475275
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506412   0.000000
+     3  C    2.515125   1.534010   0.000000
+     4  O    1.187926   2.401740   3.420476   0.000000
+     5  O    1.333620   2.357551   2.901572   2.205379   0.000000
+     6  H    2.117408   1.084728   2.108161   3.121263   2.590383
+     7  H    2.097278   1.081445   2.216056   2.529080   3.247343
+     8  H    2.776157   2.174098   1.083367   3.819923   2.630814
+     9  H    3.449768   2.159550   1.084042   4.331904   3.886352
+    10  H    2.784331   2.172944   1.084877   3.396645   3.280291
+    11  H    1.863864   3.179517   3.738632   2.259567   0.952306
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760530   0.000000
+     8  H    2.437385   3.101944   0.000000
+     9  H    2.442580   2.550403   1.756296   0.000000
+    10  H    3.026062   2.582199   1.759060   1.754064   0.000000
+    11  H    3.478282   3.947247   3.461894   4.766437   3.942592
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.626334   -0.136690    0.103254
+      2          6           0        0.772710   -0.490537    0.535394
+      3          6           0        1.825559    0.147897   -0.379537
+      4          8           0       -1.431266   -0.896201   -0.328481
+      5          8           0       -0.839343    1.179655    0.123344
+      6          1           0        0.943851   -0.074480    1.522431
+      7          1           0        0.823151   -1.568895    0.599599
+      8          1           0        1.743131    1.228118   -0.376315
+      9          1           0        2.820383   -0.117754   -0.040563
+     10          1           0        1.715972   -0.201631   -1.400704
+     11          1           0       -1.713234    1.342981   -0.218015
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9584771           4.0082924           3.1908825
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3919674533 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.79D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999118   -0.037743   -0.004151    0.017918 Ang=  -4.81 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523100.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843394406     A.U. after   12 cycles
+            NFock= 12  Conv=0.82D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001089212    0.013690856   -0.010475075
+      2        6           0.001876700   -0.012990411   -0.003044692
+      3        6          -0.000622916    0.007573166    0.003318337
+      4        8           0.000169092   -0.005016753    0.004361248
+      5        8           0.001191839   -0.004573346    0.002841376
+      6        1           0.001931501   -0.002004463    0.005318843
+      7        1          -0.003090958    0.003068489   -0.003350019
+      8        1           0.000306048   -0.000242979    0.001629957
+      9        1          -0.000013911    0.000096982    0.000393554
+     10        1          -0.000579442    0.000465983   -0.001145196
+     11        1          -0.000078741   -0.000067523    0.000151669
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013690856 RMS     0.004587128
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007599803 RMS     0.002460559
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.02154   0.02356   0.04793   0.05660
+     Eigenvalues ---    0.06127   0.06510   0.09758   0.11949   0.15253
+     Eigenvalues ---    0.16478   0.17764   0.18475   0.21445   0.23384
+     Eigenvalues ---    0.30190   0.34770   0.38180   0.40823   0.41494
+     Eigenvalues ---    0.43115   0.44578   0.46684   0.52727   0.56936
+     Eigenvalues ---    1.079321000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73540646D-03 EMin= 2.85308214D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04528423 RMS(Int)=  0.00190802
+ Iteration  2 RMS(Cart)=  0.00205154 RMS(Int)=  0.00057259
+ Iteration  3 RMS(Cart)=  0.00000225 RMS(Int)=  0.00057259
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057259
+ Iteration  1 RMS(Cart)=  0.00001969 RMS(Int)=  0.00001474
+ Iteration  2 RMS(Cart)=  0.00001118 RMS(Int)=  0.00001645
+ Iteration  3 RMS(Cart)=  0.00000635 RMS(Int)=  0.00001866
+ Iteration  4 RMS(Cart)=  0.00000361 RMS(Int)=  0.00002019
+ Iteration  5 RMS(Cart)=  0.00000205 RMS(Int)=  0.00002113
+ Iteration  6 RMS(Cart)=  0.00000116 RMS(Int)=  0.00002168
+ Iteration  7 RMS(Cart)=  0.00000066 RMS(Int)=  0.00002200
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84671   0.00047   0.00000   0.00060   0.00060   2.84731
+    R2        2.24485   0.00018   0.00000   0.00020   0.00020   2.24506
+    R3        2.52018   0.00018   0.00000  -0.00080  -0.00080   2.51937
+    R4        2.89886   0.00029   0.00000  -0.00136  -0.00136   2.89750
+    R5        2.04984   0.00125   0.00000   0.00208   0.00208   2.05192
+    R6        2.04364  -0.00077   0.00000  -0.00111  -0.00111   2.04252
+    R7        2.04727  -0.00116   0.00000  -0.00214  -0.00214   2.04513
+    R8        2.04854   0.00002   0.00000  -0.00056  -0.00056   2.04799
+    R9        2.05012   0.00038   0.00000   0.00070   0.00070   2.05082
+   R10        1.79960  -0.00009   0.00000   0.00022   0.00022   1.79982
+    A1        2.19368  -0.00125   0.00000   0.00215   0.00053   2.19421
+    A2        1.95613   0.00193   0.00000   0.00588   0.00427   1.96040
+    A3        2.12742  -0.00001   0.00000   0.00271   0.00110   2.12852
+    A4        1.94826   0.00086   0.00000   0.02299   0.02231   1.97057
+    A5        1.89385  -0.00270   0.00000  -0.01240  -0.01397   1.87988
+    A6        1.86980   0.00279   0.00000  -0.00064  -0.00071   1.86909
+    A7        1.84918   0.00632   0.00000   0.05981   0.05980   1.90898
+    A8        2.00247  -0.00681   0.00000  -0.05839  -0.05793   1.94455
+    A9        1.89767  -0.00049   0.00000  -0.01066  -0.00986   1.88781
+   A10        1.94012  -0.00206   0.00000   0.00108   0.00108   1.94120
+   A11        1.91916  -0.00046   0.00000  -0.00152  -0.00152   1.91764
+   A12        1.93691   0.00233   0.00000   0.00161   0.00161   1.93852
+   A13        1.88940   0.00091   0.00000   0.00196   0.00196   1.89136
+   A14        1.89269  -0.00007   0.00000  -0.00112  -0.00112   1.89157
+   A15        1.88397  -0.00063   0.00000  -0.00209  -0.00209   1.88188
+   A16        1.88647  -0.00018   0.00000  -0.00167  -0.00167   1.88480
+    D1        1.97851  -0.00110   0.00000   0.10437   0.10444   2.08295
+    D2       -2.27330   0.00544   0.00000   0.18276   0.18256  -2.09074
+    D3       -0.22730   0.00496   0.00000   0.16346   0.16356  -0.06375
+    D4       -1.04720  -0.00760   0.00000   0.00000   0.00000  -1.04720
+    D5        0.98418  -0.00106   0.00000   0.07840   0.07812   1.06230
+    D6        3.03017  -0.00154   0.00000   0.05910   0.05912   3.08929
+    D7        3.07079   0.00317   0.00000   0.06168   0.06174   3.13252
+    D8        0.04003  -0.00295   0.00000  -0.03809  -0.03815   0.00188
+    D9        1.04239   0.00084   0.00000   0.02794   0.02840   1.07079
+   D10        3.13440   0.00035   0.00000   0.03009   0.03055  -3.11824
+   D11       -1.06559   0.00075   0.00000   0.02753   0.02799  -1.03760
+   D12       -1.01599  -0.00017   0.00000  -0.00536  -0.00607  -1.02206
+   D13        1.07602  -0.00066   0.00000  -0.00321  -0.00392   1.07210
+   D14       -3.12397  -0.00027   0.00000  -0.00576  -0.00648  -3.13045
+   D15       -3.10960   0.00010   0.00000   0.00109   0.00134  -3.10826
+   D16       -1.01760  -0.00039   0.00000   0.00324   0.00350  -1.01410
+   D17        1.06560   0.00000   0.00000   0.00068   0.00094   1.06654
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004873     0.000450     NO
+ RMS     Force            0.001737     0.000300     NO
+ Maximum Displacement     0.140814     0.001800     NO
+ RMS     Displacement     0.044718     0.001200     NO
+ Predicted change in Energy=-1.498948D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.027434    0.399587    0.555773
+      2          6           0       -1.475399    0.291307    0.558238
+      3          6           0       -2.122451    0.939603   -0.671403
+      4          8           0        0.684594    0.948853    1.379102
+      5          8           0        0.575895   -0.190510   -0.506482
+      6          1           0       -1.730489   -0.763782    0.585414
+      7          1           0       -1.825148    0.746214    1.474198
+      8          1           0       -1.795575    0.459936   -1.584804
+      9          1           0       -3.200997    0.854525   -0.608092
+     10          1           0       -1.875424    1.994642   -0.731622
+     11          1           0        1.520060   -0.078676   -0.450322
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506731   0.000000
+     3  C    2.533690   1.533291   0.000000
+     4  O    1.188034   2.402448   3.476228   0.000000
+     5  O    1.333195   2.360844   2.930090   2.205763   0.000000
+     6  H    2.108222   1.085828   2.152845   3.065238   2.615394
+     7  H    2.096596   1.080855   2.174716   2.519705   3.250470
+     8  H    2.812307   2.173379   1.082234   3.895512   2.685094
+     9  H    3.461837   2.157598   1.083747   4.365279   3.920120
+    10  H    2.796866   2.173732   1.085245   3.478869   3.291587
+    11  H    1.862497   3.182272   3.788622   2.258454   0.952422
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754703   0.000000
+     8  H    2.492301   3.072510   0.000000
+     9  H    2.491138   2.498124   1.756382   0.000000
+    10  H    3.060146   2.535103   1.757731   1.752790   0.000000
+    11  H    3.479682   3.946472   3.545502   4.814991   3.988369
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.624653   -0.130344    0.066201
+      2          6           0        0.767962   -0.497910    0.508643
+      3          6           0        1.858391    0.151673   -0.351582
+      4          8           0       -1.457419   -0.891183   -0.306691
+      5          8           0       -0.842967    1.183729    0.120599
+      6          1           0        0.882803   -0.176136    1.539320
+      7          1           0        0.835183   -1.576365    0.482875
+      8          1           0        1.809006    1.231408   -0.297126
+      9          1           0        2.836264   -0.163283   -0.006510
+     10          1           0        1.762238   -0.143243   -1.391551
+     11          1           0       -1.732611    1.346736   -0.177846
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1056157           3.9441463           3.1268848
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9942821432 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999958   -0.008385    0.002565    0.002472 Ang=  -1.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523055.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872641     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000469727    0.002127236   -0.001586251
+      2        6          -0.000100422   -0.001761758   -0.000110122
+      3        6           0.000634852    0.001078395    0.000909758
+      4        8          -0.000586594   -0.000759728    0.000415628
+      5        8           0.000041594   -0.000633051    0.000423023
+      6        1           0.000165734   -0.000079688    0.000311067
+      7        1          -0.000359840    0.000530498   -0.000035966
+      8        1           0.000122269   -0.000186989   -0.000177496
+      9        1          -0.000208211   -0.000137722    0.000032511
+     10        1          -0.000027354   -0.000138415   -0.000104597
+     11        1          -0.000151755   -0.000038779   -0.000077556
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002127236 RMS     0.000678814
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000811396 RMS     0.000335103
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.48D-03 DEPred=-1.50D-03 R= 9.86D-01
+ TightC=F SS=  1.41D+00  RLast= 3.10D-01 DXNew= 2.7941D+00 9.3076D-01
+ Trust test= 9.86D-01 RLast= 3.10D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00286   0.02214   0.02349   0.04801   0.05610
+     Eigenvalues ---    0.06124   0.06501   0.09817   0.11849   0.15255
+     Eigenvalues ---    0.16526   0.17774   0.18397   0.21433   0.23314
+     Eigenvalues ---    0.30231   0.34803   0.38197   0.40890   0.41545
+     Eigenvalues ---    0.43139   0.44579   0.46700   0.52723   0.56940
+     Eigenvalues ---    1.079431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.41252871D-05 EMin= 2.85666150D-03
+ Quartic linear search produced a step of  0.09982.
+ Iteration  1 RMS(Cart)=  0.00416689 RMS(Int)=  0.00006583
+ Iteration  2 RMS(Cart)=  0.00002393 RMS(Int)=  0.00006277
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006277
+ Iteration  1 RMS(Cart)=  0.00000305 RMS(Int)=  0.00000228
+ Iteration  2 RMS(Cart)=  0.00000173 RMS(Int)=  0.00000255
+ Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00000289
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84731  -0.00018   0.00006  -0.00018  -0.00012   2.84719
+    R2        2.24506  -0.00039   0.00002  -0.00046  -0.00044   2.24462
+    R3        2.51937  -0.00002  -0.00008  -0.00021  -0.00029   2.51909
+    R4        2.89750  -0.00049  -0.00014  -0.00111  -0.00125   2.89625
+    R5        2.05192   0.00005   0.00021  -0.00045  -0.00024   2.05167
+    R6        2.04252   0.00031  -0.00011   0.00084   0.00073   2.04325
+    R7        2.04513   0.00027  -0.00021   0.00093   0.00072   2.04585
+    R8        2.04799   0.00022  -0.00006   0.00087   0.00081   2.04880
+    R9        2.05082  -0.00013   0.00007  -0.00056  -0.00049   2.05032
+   R10        1.79982  -0.00016   0.00002  -0.00032  -0.00029   1.79952
+    A1        2.19421  -0.00059   0.00005  -0.00167  -0.00180   2.19241
+    A2        1.96040   0.00003   0.00043  -0.00029  -0.00005   1.96035
+    A3        2.12852   0.00056   0.00011   0.00198   0.00191   2.13043
+    A4        1.97057  -0.00078   0.00223  -0.00524  -0.00308   1.96749
+    A5        1.87988   0.00005  -0.00139   0.00139  -0.00016   1.87972
+    A6        1.86909   0.00052  -0.00007   0.00163   0.00153   1.87062
+    A7        1.90898   0.00070   0.00597  -0.00007   0.00591   1.91489
+    A8        1.94455  -0.00042  -0.00578   0.00062  -0.00512   1.93943
+    A9        1.88781  -0.00005  -0.00098   0.00199   0.00109   1.88890
+   A10        1.94120  -0.00017   0.00011  -0.00024  -0.00014   1.94106
+   A11        1.91764  -0.00011  -0.00015   0.00045   0.00030   1.91794
+   A12        1.93852   0.00020   0.00016   0.00003   0.00019   1.93871
+   A13        1.89136   0.00006   0.00020  -0.00097  -0.00077   1.89059
+   A14        1.89157  -0.00002  -0.00011  -0.00002  -0.00013   1.89144
+   A15        1.88188   0.00003  -0.00021   0.00075   0.00054   1.88242
+   A16        1.88480   0.00012  -0.00017   0.00147   0.00131   1.88610
+    D1        2.08295   0.00001   0.01042   0.00281   0.01324   2.09619
+    D2       -2.09074   0.00043   0.01822   0.00041   0.01860  -2.07214
+    D3       -0.06375   0.00067   0.01633   0.00423   0.02057  -0.04318
+    D4       -1.04720  -0.00081   0.00000   0.00000   0.00000  -1.04719
+    D5        1.06230  -0.00039   0.00780  -0.00240   0.00537   1.06766
+    D6        3.08929  -0.00015   0.00590   0.00142   0.00733   3.09663
+    D7        3.13252   0.00037   0.00616  -0.00031   0.00587   3.13839
+    D8        0.00188  -0.00040  -0.00381  -0.00298  -0.00680  -0.00492
+    D9        1.07079   0.00010   0.00283  -0.00302  -0.00015   1.07064
+   D10       -3.11824   0.00000   0.00305  -0.00409  -0.00100  -3.11925
+   D11       -1.03760   0.00010   0.00279  -0.00286  -0.00002  -1.03762
+   D12       -1.02206   0.00006  -0.00061  -0.00134  -0.00201  -1.02408
+   D13        1.07210  -0.00004  -0.00039  -0.00241  -0.00287   1.06923
+   D14       -3.13045   0.00006  -0.00065  -0.00117  -0.00189  -3.13234
+   D15       -3.10826  -0.00007   0.00013  -0.00416  -0.00399  -3.11225
+   D16       -1.01410  -0.00017   0.00035  -0.00523  -0.00484  -1.01895
+   D17        1.06654  -0.00007   0.00009  -0.00399  -0.00386   1.06267
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000783     0.000450     NO
+ RMS     Force            0.000281     0.000300     YES
+ Maximum Displacement     0.013301     0.001800     NO
+ RMS     Displacement     0.004171     0.001200     NO
+ Predicted change in Energy=-1.874706D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026867    0.401980    0.553622
+      2          6           0       -1.475686    0.290803    0.558536
+      3          6           0       -2.121459    0.939042   -0.670982
+      4          8           0        0.683243    0.941814    1.383455
+      5          8           0        0.574596   -0.186786   -0.509558
+      6          1           0       -1.728488   -0.764540    0.591455
+      7          1           0       -1.827001    0.751343    1.471533
+      8          1           0       -1.793125    0.459712   -1.584489
+      9          1           0       -3.200448    0.852714   -0.609572
+     10          1           0       -1.874998    1.993976   -0.730672
+     11          1           0        1.518998   -0.078359   -0.453329
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506668   0.000000
+     3  C    2.530493   1.532629   0.000000
+     4  O    1.187802   2.401100   3.476646   0.000000
+     5  O    1.333043   2.360630   2.926134   2.206590   0.000000
+     6  H    2.107954   1.085699   2.156470   3.058652   2.617293
+     7  H    2.097961   1.081241   2.170785   2.519000   3.251534
+     8  H    2.808420   2.172983   1.082615   3.895319   2.679467
+     9  H    3.460021   2.157551   1.084178   4.366137   3.916826
+    10  H    2.793018   2.173087   1.084985   3.481547   3.287115
+    11  H    1.863096   3.182496   3.786212   2.261197   0.952267
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755603   0.000000
+     8  H    2.497540   3.070092   0.000000
+     9  H    2.494924   2.495522   1.756551   0.000000
+    10  H    3.062498   2.529060   1.757746   1.753272   0.000000
+    11  H    3.479738   3.948316   3.541074   4.812949   3.986314
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623633   -0.129426    0.061796
+      2          6           0        0.766999   -0.501374    0.506593
+      3          6           0        1.857255    0.152309   -0.349556
+      4          8           0       -1.459202   -0.889889   -0.304802
+      5          8           0       -0.839868    1.184593    0.121800
+      6          1           0        0.877262   -0.189600    1.540702
+      7          1           0        0.836517   -1.579731    0.469246
+      8          1           0        1.807344    1.232130   -0.289963
+      9          1           0        2.835579   -0.163204   -0.004918
+     10          1           0        1.761935   -0.137480   -1.390771
+     11          1           0       -1.729802    1.351202   -0.173276
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1081657           3.9499913           3.1277999
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0345611688 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001369    0.000003    0.000471 Ang=  -0.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844890776     A.U. after   11 cycles
+            NFock= 11  Conv=0.53D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000006438    0.000115742    0.000025262
+      2        6          -0.000047040   -0.000155403   -0.000209822
+      3        6          -0.000152604    0.000067598    0.000132383
+      4        8           0.000051956    0.000034191   -0.000000104
+      5        8          -0.000006188   -0.000083879    0.000064392
+      6        1          -0.000014358   -0.000036220   -0.000024629
+      7        1           0.000088631    0.000036728    0.000059791
+      8        1           0.000004970   -0.000008437   -0.000038858
+      9        1           0.000048042    0.000005287   -0.000023248
+     10        1           0.000016375    0.000013577   -0.000017522
+     11        1           0.000003778    0.000010816    0.000032356
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000209822 RMS     0.000070980
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000170774 RMS     0.000051778
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.81D-05 DEPred=-1.87D-05 R= 9.67D-01
+ TightC=F SS=  1.41D+00  RLast= 3.56D-02 DXNew= 2.7941D+00 1.0676D-01
+ Trust test= 9.67D-01 RLast= 3.56D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.02077   0.02340   0.04826   0.05615
+     Eigenvalues ---    0.06125   0.06502   0.09889   0.12033   0.15257
+     Eigenvalues ---    0.16815   0.17772   0.18439   0.22203   0.23266
+     Eigenvalues ---    0.30209   0.34836   0.38185   0.41030   0.41624
+     Eigenvalues ---    0.43170   0.44582   0.46677   0.52805   0.56927
+     Eigenvalues ---    1.079771000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.76620645D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98713    0.01287
+ Iteration  1 RMS(Cart)=  0.00086190 RMS(Int)=  0.00000037
+ Iteration  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000039
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84719   0.00006   0.00000   0.00016   0.00016   2.84735
+    R2        2.24462   0.00004   0.00001   0.00007   0.00007   2.24469
+    R3        2.51909  -0.00005   0.00000  -0.00009  -0.00008   2.51900
+    R4        2.89625   0.00003   0.00002  -0.00006  -0.00005   2.89620
+    R5        2.05167   0.00004   0.00000   0.00005   0.00006   2.05173
+    R6        2.04325   0.00004  -0.00001   0.00013   0.00012   2.04337
+    R7        2.04585   0.00004  -0.00001   0.00010   0.00009   2.04593
+    R8        2.04880  -0.00005  -0.00001  -0.00012  -0.00013   2.04867
+    R9        2.05032   0.00002   0.00001   0.00003   0.00004   2.05036
+   R10        1.79952   0.00001   0.00000   0.00004   0.00004   1.79957
+    A1        2.19241   0.00002   0.00002  -0.00003  -0.00001   2.19240
+    A2        1.96035   0.00003   0.00000   0.00019   0.00019   1.96054
+    A3        2.13043  -0.00005  -0.00002  -0.00016  -0.00018   2.13025
+    A4        1.96749   0.00017   0.00004   0.00078   0.00082   1.96831
+    A5        1.87972  -0.00002   0.00000   0.00004   0.00004   1.87976
+    A6        1.87062  -0.00014  -0.00002  -0.00106  -0.00108   1.86954
+    A7        1.91489  -0.00002  -0.00008  -0.00006  -0.00014   1.91475
+    A8        1.93943  -0.00003   0.00007   0.00015   0.00022   1.93965
+    A9        1.88890   0.00004  -0.00001   0.00012   0.00010   1.88900
+   A10        1.94106   0.00001   0.00000   0.00000   0.00001   1.94107
+   A11        1.91794   0.00003  -0.00000   0.00008   0.00008   1.91802
+   A12        1.93871   0.00000  -0.00000   0.00010   0.00010   1.93880
+   A13        1.89059  -0.00002   0.00001  -0.00010  -0.00009   1.89050
+   A14        1.89144  -0.00002   0.00000  -0.00017  -0.00017   1.89127
+   A15        1.88242  -0.00001  -0.00001   0.00008   0.00007   1.88249
+   A16        1.88610  -0.00006  -0.00002  -0.00033  -0.00035   1.88576
+    D1        2.09619  -0.00005  -0.00017   0.00008  -0.00009   2.09609
+    D2       -2.07214   0.00001  -0.00024   0.00052   0.00028  -2.07187
+    D3       -0.04318  -0.00003  -0.00026   0.00013  -0.00013  -0.04331
+    D4       -1.04719  -0.00011  -0.00000   0.00000  -0.00000  -1.04720
+    D5        1.06766  -0.00004  -0.00007   0.00044   0.00037   1.06803
+    D6        3.09663  -0.00008  -0.00009   0.00005  -0.00005   3.09658
+    D7        3.13839   0.00003  -0.00008   0.00044   0.00036   3.13875
+    D8       -0.00492  -0.00002   0.00009   0.00036   0.00045  -0.00447
+    D9        1.07064   0.00005   0.00000   0.00112   0.00112   1.07176
+   D10       -3.11925   0.00005   0.00001   0.00105   0.00106  -3.11818
+   D11       -1.03762   0.00006   0.00000   0.00126   0.00126  -1.03636
+   D12       -1.02408  -0.00002   0.00003   0.00060   0.00062  -1.02345
+   D13        1.06923  -0.00002   0.00004   0.00053   0.00057   1.06979
+   D14       -3.13234  -0.00001   0.00002   0.00074   0.00077  -3.13157
+   D15       -3.11225  -0.00003   0.00005   0.00040   0.00045  -3.11180
+   D16       -1.01895  -0.00003   0.00006   0.00033   0.00039  -1.01855
+   D17        1.06267  -0.00002   0.00005   0.00054   0.00059   1.06327
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000170     0.000450     YES
+ RMS     Force            0.000045     0.000300     YES
+ Maximum Displacement     0.003002     0.001800     NO
+ RMS     Displacement     0.000862     0.001200     YES
+ Predicted change in Energy=-2.387772D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.027066    0.401848    0.553638
+      2          6           0       -1.475581    0.290764    0.558005
+      3          6           0       -2.122017    0.939086   -0.671090
+      4          8           0        0.683200    0.941482    1.383848
+      5          8           0        0.575333   -0.186548   -0.509414
+      6          1           0       -1.728515   -0.764580    0.590897
+      7          1           0       -1.826090    0.751281    1.471396
+      8          1           0       -1.794714    0.459356   -1.584812
+      9          1           0       -3.200942    0.853371   -0.608856
+     10          1           0       -1.874950    1.993864   -0.731388
+     11          1           0        1.519710   -0.078224   -0.452223
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506754   0.000000
+     3  C    2.531234   1.532604   0.000000
+     4  O    1.187840   2.401205   3.477358   0.000000
+     5  O    1.332999   2.360817   2.927267   2.206475   0.000000
+     6  H    2.108081   1.085729   2.156369   3.058723   2.617732
+     7  H    2.097277   1.081303   2.170965   2.518011   3.251149
+     8  H    2.809832   2.173001   1.082662   3.896850   2.681565
+     9  H    3.460535   2.157536   1.084111   4.366370   3.918108
+    10  H    2.793471   2.173150   1.085005   3.482222   3.287455
+    11  H    1.862851   3.182528   3.787480   2.260687   0.952289
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755743   0.000000
+     8  H    2.497220   3.070279   0.000000
+     9  H    2.495037   2.495614   1.756478   0.000000
+    10  H    3.062498   2.529557   1.757694   1.753280   0.000000
+    11  H    3.479964   3.947502   3.543608   4.814245   3.986879
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623755   -0.129354    0.061786
+      2          6           0        0.767112   -0.500964    0.506422
+      3          6           0        1.857947    0.152222   -0.349323
+      4          8           0       -1.459226   -0.890075   -0.304624
+      5          8           0       -0.840476    1.184553    0.121519
+      6          1           0        0.877414   -0.189337    1.540603
+      7          1           0        0.835725   -1.579436    0.468913
+      8          1           0        1.809043    1.232099   -0.289068
+      9          1           0        2.835960   -0.164298   -0.004933
+     10          1           0        1.762344   -0.136672   -1.390782
+     11          1           0       -1.730694    1.350402   -0.173202
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1102417           3.9482688           3.1266590
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0237072695 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000044    0.000036   -0.000034 Ang=   0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523013.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844891002     A.U. after    9 cycles
+            NFock=  9  Conv=0.41D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000008223    0.000164377   -0.000062336
+      2        6          -0.000006761   -0.000140983   -0.000034656
+      3        6          -0.000014004    0.000096661    0.000075413
+      4        8          -0.000022421   -0.000002328   -0.000011356
+      5        8           0.000022354   -0.000100264    0.000063208
+      6        1           0.000001875   -0.000015896   -0.000005117
+      7        1           0.000000945    0.000004600    0.000001957
+      8        1           0.000007575   -0.000004801   -0.000014266
+      9        1           0.000008660   -0.000002859   -0.000001758
+     10        1           0.000002195    0.000002676   -0.000005190
+     11        1          -0.000008640   -0.000001184   -0.000005901
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000164377 RMS     0.000050253
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000117679 RMS     0.000028312
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.25D-07 DEPred=-2.39D-07 R= 9.44D-01
+ Trust test= 9.44D-01 RLast= 2.97D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00291   0.02167   0.02342   0.04782   0.05612
+     Eigenvalues ---    0.06124   0.06435   0.09769   0.11960   0.15180
+     Eigenvalues ---    0.16997   0.17784   0.18418   0.22534   0.23933
+     Eigenvalues ---    0.30156   0.34866   0.38200   0.40412   0.41672
+     Eigenvalues ---    0.43215   0.44528   0.46563   0.53247   0.56895
+     Eigenvalues ---    1.082821000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-6.99603701D-09.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.81772    0.17542    0.00685
+ Iteration  1 RMS(Cart)=  0.00011942 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000006
+ Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000025
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84735   0.00000  -0.00003   0.00005   0.00002   2.84738
+    R2        2.24469  -0.00002  -0.00001  -0.00000  -0.00001   2.24468
+    R3        2.51900   0.00000   0.00002  -0.00002   0.00000   2.51900
+    R4        2.89620  -0.00001   0.00002  -0.00003  -0.00001   2.89619
+    R5        2.05173   0.00001  -0.00001   0.00004   0.00003   2.05176
+    R6        2.04337   0.00000  -0.00003   0.00003   0.00000   2.04337
+    R7        2.04593   0.00002  -0.00002   0.00005   0.00003   2.04597
+    R8        2.04867  -0.00001   0.00002  -0.00003  -0.00001   2.04866
+    R9        2.05036   0.00000  -0.00000   0.00001   0.00001   2.05037
+   R10        1.79957  -0.00001  -0.00001  -0.00001  -0.00002   1.79955
+    A1        2.19240  -0.00002   0.00001  -0.00008  -0.00006   2.19234
+    A2        1.96054   0.00001  -0.00003   0.00007   0.00004   1.96058
+    A3        2.13025   0.00001   0.00002   0.00000   0.00002   2.13027
+    A4        1.96831  -0.00002  -0.00013   0.00004  -0.00009   1.96822
+    A5        1.87976  -0.00000  -0.00001  -0.00001  -0.00002   1.87975
+    A6        1.86954   0.00001   0.00019  -0.00017   0.00002   1.86956
+    A7        1.91475   0.00005  -0.00002  -0.00000  -0.00001   1.91474
+    A8        1.93965  -0.00004  -0.00000   0.00005   0.00004   1.93969
+    A9        1.88900   0.00000  -0.00003   0.00009   0.00006   1.88907
+   A10        1.94107  -0.00000  -0.00000  -0.00002  -0.00002   1.94105
+   A11        1.91802  -0.00000  -0.00002   0.00003   0.00002   1.91804
+   A12        1.93880   0.00001  -0.00002   0.00005   0.00003   1.93883
+   A13        1.89050   0.00000   0.00002  -0.00003  -0.00001   1.89048
+   A14        1.89127  -0.00000   0.00003  -0.00007  -0.00003   1.89124
+   A15        1.88249   0.00000  -0.00002   0.00004   0.00002   1.88251
+   A16        1.88576   0.00001   0.00005  -0.00002   0.00004   1.88580
+    D1        2.09609  -0.00005  -0.00007  -0.00005  -0.00012   2.09597
+    D2       -2.07187   0.00000  -0.00018  -0.00003  -0.00021  -2.07208
+    D3       -0.04331   0.00001  -0.00012  -0.00002  -0.00014  -0.04345
+    D4       -1.04720  -0.00012   0.00000   0.00000  -0.00000  -1.04720
+    D5        1.06803  -0.00006  -0.00010   0.00002  -0.00009   1.06794
+    D6        3.09658  -0.00006  -0.00004   0.00003  -0.00001   3.09657
+    D7        3.13875   0.00003  -0.00011  -0.00004  -0.00015   3.13860
+    D8       -0.00447  -0.00003  -0.00003   0.00001  -0.00003  -0.00450
+    D9        1.07176   0.00002  -0.00020  -0.00002  -0.00022   1.07153
+   D10       -3.11818   0.00002  -0.00019  -0.00006  -0.00024  -3.11843
+   D11       -1.03636   0.00002  -0.00023   0.00004  -0.00019  -1.03655
+   D12       -1.02345  -0.00001  -0.00010  -0.00003  -0.00013  -1.02359
+   D13        1.06979  -0.00001  -0.00008  -0.00007  -0.00015   1.06964
+   D14       -3.13157  -0.00000  -0.00013   0.00003  -0.00010  -3.13167
+   D15       -3.11180  -0.00001  -0.00005  -0.00017  -0.00023  -3.11203
+   D16       -1.01855  -0.00002  -0.00004  -0.00021  -0.00025  -1.01880
+   D17        1.06327  -0.00001  -0.00008  -0.00011  -0.00019   1.06308
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000021     0.000450     YES
+ RMS     Force            0.000008     0.000300     YES
+ Maximum Displacement     0.000427     0.001800     YES
+ RMS     Displacement     0.000119     0.001200     YES
+ Predicted change in Energy=-5.832471D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5068         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5326         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0857         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0813         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0827         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6151         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.3306         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0542         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.776          -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.7026         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.1168         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.7073         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              111.1337         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              108.232          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.2152         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.8945         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0853         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3175         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3617         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.8588         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.046          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            120.0974         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)           -118.7091         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             -2.4817         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -59.9999         -DE/DX =   -0.0001              !
+ ! D5    D(5,1,2,6)             61.1936         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            177.4211         -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)           179.8371         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)            -0.2562         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             61.4071         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -178.6588         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -59.3791         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -58.6395         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             61.2945         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.4258         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.2929         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -58.3589         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.9208         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02676633 RMS(Int)=  0.02006556
+ Iteration  2 RMS(Cart)=  0.00058847 RMS(Int)=  0.02006065
+ Iteration  3 RMS(Cart)=  0.00000150 RMS(Int)=  0.02006065
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02006065
+ Iteration  1 RMS(Cart)=  0.01521082 RMS(Int)=  0.01139829
+ Iteration  2 RMS(Cart)=  0.00865428 RMS(Int)=  0.01271519
+ Iteration  3 RMS(Cart)=  0.00492129 RMS(Int)=  0.01442848
+ Iteration  4 RMS(Cart)=  0.00279794 RMS(Int)=  0.01561479
+ Iteration  5 RMS(Cart)=  0.00159060 RMS(Int)=  0.01634191
+ Iteration  6 RMS(Cart)=  0.00090421 RMS(Int)=  0.01676988
+ Iteration  7 RMS(Cart)=  0.00051400 RMS(Int)=  0.01701749
+ Iteration  8 RMS(Cart)=  0.00029219 RMS(Int)=  0.01715958
+ Iteration  9 RMS(Cart)=  0.00016609 RMS(Int)=  0.01724078
+ Iteration 10 RMS(Cart)=  0.00009442 RMS(Int)=  0.01728706
+ Iteration 11 RMS(Cart)=  0.00005367 RMS(Int)=  0.01731342
+ Iteration 12 RMS(Cart)=  0.00003051 RMS(Int)=  0.01732841
+ Iteration 13 RMS(Cart)=  0.00001734 RMS(Int)=  0.01733694
+ Iteration 14 RMS(Cart)=  0.00000986 RMS(Int)=  0.01734179
+ Iteration 15 RMS(Cart)=  0.00000560 RMS(Int)=  0.01734455
+ Iteration 16 RMS(Cart)=  0.00000319 RMS(Int)=  0.01734611
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.01734700
+ Iteration 18 RMS(Cart)=  0.00000103 RMS(Int)=  0.01734751
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01734780
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020916    0.367987    0.584639
+      2          6           0       -1.484993    0.314474    0.589138
+      3          6           0       -2.100122    0.919328   -0.677749
+      4          8           0        0.698219    0.868435    1.422458
+      5          8           0        0.539164   -0.110636   -0.547085
+      6          1           0       -1.780287   -0.730459    0.591933
+      7          1           0       -1.813656    0.763056    1.516525
+      8          1           0       -1.764479    0.396308   -1.564442
+      9          1           0       -3.181167    0.852155   -0.631206
+     10          1           0       -1.835875    1.966936   -0.778297
+     11          1           0        1.484781   -0.005883   -0.505913
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506866   0.000000
+     3  C    2.529111   1.532721   0.000000
+     4  O    1.187910   2.401605   3.499167   0.000000
+     5  O    1.333589   2.359858   2.836147   2.205217   0.000000
+     6  H    2.109733   1.085860   2.106225   3.064185   2.657329
+     7  H    2.095268   1.081339   2.218405   2.515844   3.249244
+     8  H    2.794099   2.173181   1.082789   3.899918   2.568809
+     9  H    3.459196   2.157625   1.084129   4.389469   3.843814
+    10  H    2.803909   2.173391   1.085090   3.531524   3.163950
+    11  H    1.863326   3.181402   3.706356   2.258701   0.952292
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756865   0.000000
+     8  H    2.433065   3.103109   0.000000
+     9  H    2.441966   2.547700   1.756625   0.000000
+    10  H    3.025981   2.591530   1.757839   1.753335   0.000000
+    11  H    3.520078   3.944770   3.440921   4.745840   3.872076
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.635785   -0.130539    0.086520
+      2          6           0        0.752743   -0.594493    0.443423
+      3          6           0        1.842282    0.157686   -0.328825
+      4          8           0       -1.516667   -0.822734   -0.308503
+      5          8           0       -0.754190    1.196575    0.143161
+      6          1           0        0.920556   -0.365093    1.491424
+      7          1           0        0.766450   -1.669160    0.324276
+      8          1           0        1.799902    1.221276   -0.130300
+      9          1           0        2.820492   -0.205228   -0.034317
+     10          1           0        1.738912    0.005218   -1.398165
+     11          1           0       -1.634897    1.426332   -0.136888
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2088633           4.0057887           3.1338178
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3904745724 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999458   -0.028568   -0.003673    0.015921 Ang=  -3.77 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523099.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843270347     A.U. after   12 cycles
+            NFock= 12  Conv=0.78D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000672602    0.015500131   -0.008714919
+      2        6           0.001606944   -0.014109354   -0.003677327
+      3        6          -0.000805399    0.008028924    0.003268494
+      4        8           0.000013671   -0.005549360    0.003469046
+      5        8           0.001383022   -0.005124664    0.002603958
+      6        1           0.001705469   -0.001798387    0.005414010
+      7        1          -0.002881757    0.002892169   -0.003307691
+      8        1           0.000264752   -0.000147082    0.001586121
+      9        1          -0.000036405    0.000085007    0.000365885
+     10        1          -0.000529481    0.000327850   -0.001175805
+     11        1          -0.000048213   -0.000105234    0.000168229
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015500131 RMS     0.004776972
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007931799 RMS     0.002523498
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00291   0.02164   0.02344   0.04760   0.05646
+     Eigenvalues ---    0.06122   0.06457   0.09772   0.11964   0.15177
+     Eigenvalues ---    0.16976   0.17772   0.18439   0.22496   0.23911
+     Eigenvalues ---    0.30138   0.34863   0.38196   0.40397   0.41655
+     Eigenvalues ---    0.43196   0.44527   0.46558   0.53236   0.56896
+     Eigenvalues ---    1.082801000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.76299051D-03 EMin= 2.90761500D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04554317 RMS(Int)=  0.00195412
+ Iteration  2 RMS(Cart)=  0.00214989 RMS(Int)=  0.00058413
+ Iteration  3 RMS(Cart)=  0.00000276 RMS(Int)=  0.00058412
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058412
+ Iteration  1 RMS(Cart)=  0.00002511 RMS(Int)=  0.00001945
+ Iteration  2 RMS(Cart)=  0.00001428 RMS(Int)=  0.00002171
+ Iteration  3 RMS(Cart)=  0.00000812 RMS(Int)=  0.00002463
+ Iteration  4 RMS(Cart)=  0.00000462 RMS(Int)=  0.00002666
+ Iteration  5 RMS(Cart)=  0.00000263 RMS(Int)=  0.00002790
+ Iteration  6 RMS(Cart)=  0.00000150 RMS(Int)=  0.00002863
+ Iteration  7 RMS(Cart)=  0.00000085 RMS(Int)=  0.00002906
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84756   0.00085   0.00000   0.00196   0.00196   2.84952
+    R2        2.24482   0.00012   0.00000  -0.00004  -0.00004   2.24478
+    R3        2.52012   0.00004   0.00000  -0.00184  -0.00184   2.51828
+    R4        2.89642   0.00037   0.00000  -0.00311  -0.00311   2.89331
+    R5        2.05198   0.00128   0.00000   0.00246   0.00246   2.05444
+    R6        2.04343  -0.00076   0.00000   0.00016   0.00016   2.04360
+    R7        2.04617  -0.00115   0.00000  -0.00099  -0.00099   2.04518
+    R8        2.04871   0.00005   0.00000   0.00018   0.00018   2.04889
+    R9        2.05052   0.00030   0.00000   0.00014   0.00014   2.05066
+   R10        1.79957  -0.00005   0.00000  -0.00013  -0.00013   1.79944
+    A1        2.19279  -0.00157   0.00000  -0.00244  -0.00413   2.18866
+    A2        1.95860   0.00263   0.00000   0.00910   0.00741   1.96601
+    A3        2.12722  -0.00046   0.00000   0.00297   0.00128   2.12850
+    A4        1.96556   0.00161   0.00000   0.02266   0.02198   1.98754
+    A5        1.88174  -0.00275   0.00000  -0.01277  -0.01430   1.86743
+    A6        1.86667   0.00240   0.00000  -0.00208  -0.00219   1.86448
+    A7        1.84704   0.00619   0.00000   0.05954   0.05955   1.90659
+    A8        2.00776  -0.00696   0.00000  -0.05719  -0.05675   1.95101
+    A9        1.89056  -0.00048   0.00000  -0.00918  -0.00840   1.88216
+   A10        1.94104  -0.00196   0.00000   0.00061   0.00061   1.94165
+   A11        1.91798  -0.00045   0.00000  -0.00136  -0.00136   1.91663
+   A12        1.93891   0.00229   0.00000   0.00293   0.00293   1.94183
+   A13        1.89054   0.00085   0.00000   0.00052   0.00052   1.89106
+   A14        1.89123  -0.00012   0.00000  -0.00206  -0.00206   1.88917
+   A15        1.88245  -0.00059   0.00000  -0.00073  -0.00073   1.88172
+   A16        1.88569  -0.00020   0.00000  -0.00160  -0.00160   1.88410
+    D1        2.16733  -0.00123   0.00000   0.10692   0.10692   2.27425
+    D2       -2.08473   0.00551   0.00000   0.18451   0.18425  -1.90048
+    D3       -0.05484   0.00481   0.00000   0.16640   0.16646   0.11162
+    D4       -0.87267  -0.00793   0.00000   0.00000   0.00001  -0.87266
+    D5        1.15846  -0.00118   0.00000   0.07759   0.07733   1.23579
+    D6       -3.09484  -0.00189   0.00000   0.05948   0.05955  -3.03529
+    D7        3.08923   0.00330   0.00000   0.06259   0.06278  -3.13117
+    D8        0.04486  -0.00302   0.00000  -0.03935  -0.03955   0.00531
+    D9        1.04186   0.00103   0.00000   0.02743   0.02787   1.06973
+   D10        3.13512   0.00054   0.00000   0.02757   0.02802  -3.12005
+   D11       -1.06626   0.00096   0.00000   0.02764   0.02808  -1.03818
+   D12       -1.00989  -0.00032   0.00000  -0.00609  -0.00680  -1.01669
+   D13        1.08337  -0.00081   0.00000  -0.00595  -0.00665   1.07672
+   D14       -3.11800  -0.00040   0.00000  -0.00588  -0.00659  -3.12459
+   D15       -3.09624   0.00007   0.00000  -0.00236  -0.00209  -3.09834
+   D16       -1.00298  -0.00042   0.00000  -0.00221  -0.00195  -1.00493
+   D17        1.07882  -0.00000   0.00000  -0.00215  -0.00188   1.07694
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004925     0.000450     NO
+ RMS     Force            0.001746     0.000300     NO
+ Maximum Displacement     0.152930     0.001800     NO
+ RMS     Displacement     0.044970     0.001200     NO
+ Predicted change in Energy=-1.519767D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029568    0.382256    0.570920
+      2          6           0       -1.476784    0.314079    0.565905
+      3          6           0       -2.120429    0.919700   -0.684350
+      4          8           0        0.697091    0.787508    1.466051
+      5          8           0        0.567652   -0.075797   -0.558912
+      6          1           0       -1.747576   -0.736545    0.635097
+      7          1           0       -1.815316    0.803624    1.468802
+      8          1           0       -1.809150    0.395765   -1.578718
+      9          1           0       -3.200176    0.855655   -0.609587
+     10          1           0       -1.856803    1.966541   -0.794815
+     11          1           0        1.514422   -0.011088   -0.480393
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507902   0.000000
+     3  C    2.546965   1.531076   0.000000
+     4  O    1.187888   2.400027   3.546847   0.000000
+     5  O    1.332617   2.365784   2.869238   2.205114   0.000000
+     6  H    2.100970   1.087165   2.150140   2.998270   2.687476
+     7  H    2.094597   1.081425   2.177758   2.512460   3.250160
+     8  H    2.828782   2.171762   1.082265   3.962995   2.628985
+     9  H    3.471159   2.155265   1.084225   4.416063   3.881584
+    10  H    2.816662   2.174076   1.085163   3.608880   3.178801
+    11  H    1.861389   3.185559   3.757673   2.257084   0.952221
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.752648   0.000000
+     8  H    2.487346   3.074698   0.000000
+     9  H    2.488852   2.498048   1.756607   0.000000
+    10  H    3.059943   2.545203   1.756164   1.753005   0.000000
+    11  H    3.522958   3.943383   3.523915   4.795348   3.921102
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633851   -0.123506    0.048803
+      2          6           0        0.750488   -0.593732    0.417936
+      3          6           0        1.873138    0.160902   -0.299268
+      4          8           0       -1.533824   -0.825201   -0.280969
+      5          8           0       -0.766036    1.199777    0.134356
+      6          1           0        0.856491   -0.458059    1.491380
+      7          1           0        0.785624   -1.654991    0.213059
+      8          1           0        1.856136    1.214913   -0.054183
+      9          1           0        2.834863   -0.242884   -0.003320
+     10          1           0        1.788521    0.061247   -1.376527
+     11          1           0       -1.661407    1.421182   -0.102319
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3457827           3.9459982           3.0752741
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0107914108 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999977   -0.006215    0.002628    0.000630 Ang=  -0.78 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844759363     A.U. after   12 cycles
+            NFock= 12  Conv=0.67D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000132942    0.002156718   -0.001148948
+      2        6           0.000460931   -0.002199999   -0.000320340
+      3        6           0.000115283    0.001150531    0.000424286
+      4        8          -0.000162827   -0.000469470    0.000430326
+      5        8          -0.000152832   -0.000881035    0.000294449
+      6        1           0.000119646    0.000218449    0.000634047
+      7        1          -0.000412912    0.000132659   -0.000346543
+      8        1           0.000045785   -0.000040826    0.000051382
+      9        1           0.000023838   -0.000022440    0.000029408
+     10        1          -0.000006104   -0.000055621   -0.000006968
+     11        1           0.000102134    0.000011034   -0.000041098
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002199999 RMS     0.000669139
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001092136 RMS     0.000330304
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.49D-03 DEPred=-1.52D-03 R= 9.80D-01
+ TightC=F SS=  1.41D+00  RLast= 3.13D-01 DXNew= 2.7941D+00 9.4041D-01
+ Trust test= 9.80D-01 RLast= 3.13D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02237   0.02338   0.04780   0.05603
+     Eigenvalues ---    0.06118   0.06434   0.09828   0.11826   0.15177
+     Eigenvalues ---    0.17034   0.17771   0.18369   0.22634   0.23769
+     Eigenvalues ---    0.30152   0.34868   0.38202   0.40455   0.41686
+     Eigenvalues ---    0.43230   0.44529   0.46573   0.53237   0.56893
+     Eigenvalues ---    1.082821000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.99293859D-06 EMin= 2.90815063D-03
+ Quartic linear search produced a step of  0.09441.
+ Iteration  1 RMS(Cart)=  0.00389068 RMS(Int)=  0.00006174
+ Iteration  2 RMS(Cart)=  0.00001842 RMS(Int)=  0.00005976
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005976
+ Iteration  1 RMS(Cart)=  0.00000323 RMS(Int)=  0.00000251
+ Iteration  2 RMS(Cart)=  0.00000184 RMS(Int)=  0.00000280
+ Iteration  3 RMS(Cart)=  0.00000105 RMS(Int)=  0.00000317
+ Iteration  4 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000343
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84952  -0.00031   0.00018  -0.00107  -0.00088   2.84864
+    R2        2.24478   0.00007  -0.00000   0.00003   0.00002   2.24481
+    R3        2.51828   0.00006  -0.00017   0.00003  -0.00014   2.51814
+    R4        2.89331  -0.00007  -0.00029   0.00011  -0.00018   2.89313
+    R5        2.05444  -0.00020   0.00023  -0.00093  -0.00070   2.05374
+    R6        2.04360  -0.00010   0.00002  -0.00002  -0.00000   2.04360
+    R7        2.04518  -0.00001  -0.00009   0.00002  -0.00008   2.04511
+    R8        2.04889  -0.00002   0.00002   0.00005   0.00007   2.04896
+    R9        2.05066  -0.00005   0.00001  -0.00014  -0.00013   2.05053
+   R10        1.79944   0.00010  -0.00001   0.00016   0.00015   1.79958
+    A1        2.18866  -0.00028  -0.00039  -0.00008  -0.00064   2.18802
+    A2        1.96601  -0.00005   0.00070  -0.00104  -0.00051   1.96549
+    A3        2.12850   0.00033   0.00012   0.00112   0.00107   2.12957
+    A4        1.98754  -0.00057   0.00207  -0.00348  -0.00148   1.98606
+    A5        1.86743  -0.00002  -0.00135   0.00185   0.00035   1.86779
+    A6        1.86448   0.00056  -0.00021   0.00206   0.00183   1.86631
+    A7        1.90659   0.00092   0.00562   0.00159   0.00722   1.91380
+    A8        1.95101  -0.00065  -0.00536  -0.00069  -0.00601   1.94500
+    A9        1.88216  -0.00021  -0.00079  -0.00116  -0.00187   1.88030
+   A10        1.94165  -0.00011   0.00006   0.00038   0.00044   1.94209
+   A11        1.91663  -0.00004  -0.00013   0.00052   0.00039   1.91701
+   A12        1.94183   0.00004   0.00028  -0.00144  -0.00116   1.94067
+   A13        1.89106   0.00006   0.00005   0.00012   0.00016   1.89123
+   A14        1.88917   0.00003  -0.00019   0.00028   0.00009   1.88925
+   A15        1.88172   0.00002  -0.00007   0.00017   0.00010   1.88182
+   A16        1.88410   0.00008  -0.00015   0.00073   0.00058   1.88467
+    D1        2.27425  -0.00029   0.01009  -0.00024   0.00985   2.28410
+    D2       -1.90048   0.00049   0.01740   0.00089   0.01825  -1.88223
+    D3        0.11162   0.00050   0.01572   0.00143   0.01715   0.12877
+    D4       -0.87266  -0.00109   0.00000   0.00000  -0.00000  -0.87266
+    D5        1.23579  -0.00031   0.00730   0.00113   0.00840   1.24419
+    D6       -3.03529  -0.00030   0.00562   0.00167   0.00730  -3.02799
+    D7       -3.13117   0.00037   0.00593  -0.00176   0.00419  -3.12698
+    D8        0.00531  -0.00040  -0.00373  -0.00154  -0.00529   0.00002
+    D9        1.06973   0.00015   0.00263  -0.00129   0.00138   1.07111
+   D10       -3.12005   0.00013   0.00265  -0.00057   0.00212  -3.11793
+   D11       -1.03818   0.00015   0.00265  -0.00093   0.00176  -1.03641
+   D12       -1.01669  -0.00010  -0.00064  -0.00250  -0.00321  -1.01990
+   D13        1.07672  -0.00012  -0.00063  -0.00177  -0.00247   1.07425
+   D14       -3.12459  -0.00009  -0.00062  -0.00214  -0.00283  -3.12742
+   D15       -3.09834  -0.00003  -0.00020  -0.00166  -0.00183  -3.10017
+   D16       -1.00493  -0.00005  -0.00018  -0.00094  -0.00109  -1.00602
+   D17        1.07694  -0.00002  -0.00018  -0.00130  -0.00145   1.07549
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000581     0.000450     NO
+ RMS     Force            0.000214     0.000300     YES
+ Maximum Displacement     0.013993     0.001800     NO
+ RMS     Displacement     0.003890     0.001200     NO
+ Predicted change in Energy=-1.423164D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029197    0.383908    0.569721
+      2          6           0       -1.476558    0.312907    0.565451
+      3          6           0       -2.119924    0.918928   -0.684636
+      4          8           0        0.696214    0.780936    1.468924
+      5          8           0        0.566885   -0.072199   -0.560999
+      6          1           0       -1.745657   -0.737223    0.642501
+      7          1           0       -1.817708    0.807195    1.464771
+      8          1           0       -1.808661    0.395689   -1.579369
+      9          1           0       -3.199774    0.855611   -0.610190
+     10          1           0       -1.855387    1.965608   -0.793765
+     11          1           0        1.513872   -0.009660   -0.482410
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507434   0.000000
+     3  C    2.545266   1.530979   0.000000
+     4  O    1.187901   2.399219   3.547886   0.000000
+     5  O    1.332543   2.364921   2.866454   2.205709   0.000000
+     6  H    2.100556   1.086795   2.155041   2.991741   2.690449
+     7  H    2.095553   1.081425   2.173423   2.514062   3.250132
+     8  H    2.827800   2.171957   1.082225   3.964203   2.626636
+     9  H    3.470007   2.155489   1.084264   4.416674   3.879558
+    10  H    2.812921   2.173109   1.085094   3.610246   3.173994
+    11  H    1.861756   3.185080   3.756014   2.258609   0.952299
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751155   0.000000
+     8  H    2.494828   3.071841   0.000000
+     9  H    2.494155   2.493574   1.756710   0.000000
+    10  H    3.062711   2.538567   1.756133   1.753046   0.000000
+    11  H    3.524103   3.944387   3.522337   4.794109   3.917976
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633217   -0.122827    0.045504
+      2          6           0        0.749323   -0.595572    0.416248
+      3          6           0        1.872832    0.161094   -0.297252
+      4          8           0       -1.535523   -0.823934   -0.279152
+      5          8           0       -0.763425    1.200327    0.134835
+      6          1           0        0.850292   -0.471415    1.491196
+      7          1           0        0.787972   -1.654847    0.201952
+      8          1           0        1.856784    1.214166   -0.048271
+      9          1           0        2.834305   -0.244754   -0.003170
+     10          1           0        1.787523    0.065398   -1.374747
+     11          1           0       -1.658917    1.424129   -0.099429
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3507485           3.9491851           3.0754883
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0362122755 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.001015    0.000043    0.000453 Ang=  -0.13 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844773589     A.U. after   10 cycles
+            NFock= 10  Conv=0.89D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000069409    0.000623113   -0.000130302
+      2        6           0.000032077   -0.000607618   -0.000217485
+      3        6          -0.000099875    0.000408570    0.000209312
+      4        8           0.000022754    0.000032597   -0.000000422
+      5        8           0.000072624   -0.000393878    0.000152076
+      6        1          -0.000022849    0.000032188    0.000035116
+      7        1           0.000003195   -0.000039374    0.000000173
+      8        1          -0.000001814   -0.000016374   -0.000041645
+      9        1           0.000037104   -0.000007884   -0.000008638
+     10        1           0.000008390   -0.000029539    0.000002669
+     11        1           0.000017803   -0.000001801   -0.000000855
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000623113 RMS     0.000194046
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000439802 RMS     0.000105734
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.42D-05 DEPred=-1.42D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.22D-02 DXNew= 2.7941D+00 9.6612D-02
+ Trust test= 1.00D+00 RLast= 3.22D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02181   0.02336   0.04792   0.05580
+     Eigenvalues ---    0.06119   0.06435   0.09851   0.11880   0.15179
+     Eigenvalues ---    0.17101   0.17761   0.18451   0.22730   0.23746
+     Eigenvalues ---    0.30148   0.34869   0.38203   0.40490   0.41793
+     Eigenvalues ---    0.43449   0.44527   0.46538   0.53216   0.56869
+     Eigenvalues ---    1.082741000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.65694192D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98834    0.01166
+ Iteration  1 RMS(Cart)=  0.00050890 RMS(Int)=  0.00000017
+ Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000023
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84864   0.00006   0.00001   0.00011   0.00012   2.84876
+    R2        2.24481   0.00002  -0.00000   0.00003   0.00003   2.24484
+    R3        2.51814   0.00004   0.00000   0.00004   0.00004   2.51818
+    R4        2.89313   0.00003   0.00000   0.00001   0.00002   2.89315
+    R5        2.05374  -0.00002   0.00001  -0.00004  -0.00003   2.05371
+    R6        2.04360  -0.00002   0.00000  -0.00001  -0.00001   2.04359
+    R7        2.04511   0.00004   0.00000   0.00008   0.00008   2.04519
+    R8        2.04896  -0.00004  -0.00000  -0.00007  -0.00007   2.04889
+    R9        2.05053  -0.00003   0.00000  -0.00004  -0.00004   2.05049
+   R10        1.79958   0.00002  -0.00000   0.00002   0.00001   1.79960
+    A1        2.18802  -0.00003   0.00001  -0.00021  -0.00020   2.18781
+    A2        1.96549   0.00009   0.00001   0.00033   0.00034   1.96583
+    A3        2.12957  -0.00006  -0.00001  -0.00012  -0.00013   2.12944
+    A4        1.98606   0.00005   0.00002   0.00025   0.00026   1.98633
+    A5        1.86779  -0.00000  -0.00000   0.00020   0.00019   1.86798
+    A6        1.86631  -0.00002  -0.00002  -0.00020  -0.00022   1.86609
+    A7        1.91380   0.00016  -0.00008   0.00016   0.00008   1.91388
+    A8        1.94500  -0.00017   0.00007  -0.00002   0.00005   1.94505
+    A9        1.88030  -0.00002   0.00002  -0.00042  -0.00040   1.87989
+   A10        1.94209   0.00002  -0.00001   0.00010   0.00010   1.94219
+   A11        1.91701   0.00000  -0.00000  -0.00002  -0.00003   1.91699
+   A12        1.94067  -0.00001   0.00001  -0.00007  -0.00005   1.94062
+   A13        1.89123  -0.00001  -0.00000  -0.00007  -0.00007   1.89115
+   A14        1.88925  -0.00000  -0.00000  -0.00004  -0.00004   1.88922
+   A15        1.88182   0.00001  -0.00000   0.00009   0.00009   1.88191
+   A16        1.88467   0.00001  -0.00001  -0.00004  -0.00004   1.88463
+    D1        2.28410  -0.00020  -0.00011  -0.00027  -0.00039   2.28371
+    D2       -1.88223   0.00004  -0.00021   0.00022   0.00001  -1.88222
+    D3        0.12877   0.00000  -0.00020  -0.00026  -0.00046   0.12831
+    D4       -0.87266  -0.00044   0.00000   0.00000  -0.00000  -0.87266
+    D5        1.24419  -0.00020  -0.00010   0.00050   0.00040   1.24459
+    D6       -3.02799  -0.00024  -0.00009   0.00001  -0.00007  -3.02807
+    D7       -3.12698   0.00012  -0.00005  -0.00008  -0.00013  -3.12711
+    D8        0.00002  -0.00011   0.00006   0.00018   0.00024   0.00026
+    D9        1.07111   0.00009  -0.00002   0.00079   0.00078   1.07189
+   D10       -3.11793   0.00009  -0.00002   0.00076   0.00073  -3.11720
+   D11       -1.03641   0.00009  -0.00002   0.00082   0.00079  -1.03562
+   D12       -1.01990  -0.00006   0.00004   0.00026   0.00030  -1.01960
+   D13        1.07425  -0.00006   0.00003   0.00022   0.00025   1.07450
+   D14       -3.12742  -0.00005   0.00003   0.00028   0.00032  -3.12711
+   D15       -3.10017  -0.00003   0.00002   0.00070   0.00072  -3.09945
+   D16       -1.00602  -0.00003   0.00001   0.00066   0.00067  -1.00535
+   D17        1.07549  -0.00003   0.00002   0.00072   0.00074   1.07623
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000087     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.001807     0.001800     NO
+ RMS     Displacement     0.000509     0.001200     YES
+ Predicted change in Energy=-8.377686D-08
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029280    0.383741    0.569643
+      2          6           0       -1.476540    0.312790    0.565224
+      3          6           0       -2.120141    0.918949   -0.684685
+      4          8           0        0.696024    0.780997    1.468971
+      5          8           0        0.567473   -0.072123   -0.560961
+      6          1           0       -1.745886   -0.737243    0.642486
+      7          1           0       -1.817527    0.806921    1.464688
+      8          1           0       -1.809618    0.395426   -1.579562
+      9          1           0       -3.199950    0.856187   -0.609737
+     10          1           0       -1.855038    1.965436   -0.794078
+     11          1           0        1.514423   -0.009382   -0.481987
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507497   0.000000
+     3  C    2.545545   1.530988   0.000000
+     4  O    1.187918   2.399168   3.547964   0.000000
+     5  O    1.332565   2.365257   2.867194   2.205666   0.000000
+     6  H    2.100744   1.086778   2.155092   2.991831   2.691152
+     7  H    2.095443   1.081422   2.173461   2.513688   3.250261
+     8  H    2.828562   2.172067   1.082269   3.964903   2.628062
+     9  H    3.470169   2.155448   1.084225   4.416480   3.880415
+    10  H    2.812855   2.173063   1.085072   3.610014   3.174044
+    11  H    1.861752   3.185326   3.756719   2.258476   0.952306
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750883   0.000000
+     8  H    2.494894   3.071945   0.000000
+     9  H    2.494270   2.493343   1.756669   0.000000
+    10  H    3.062695   2.538816   1.756127   1.753055   0.000000
+    11  H    3.524746   3.944336   3.523888   4.794877   3.917981
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633227   -0.122817    0.045638
+      2          6           0        0.749501   -0.595315    0.416255
+      3          6           0        1.873069    0.161283   -0.297243
+      4          8           0       -1.535214   -0.824278   -0.279203
+      5          8           0       -0.764086    1.200308    0.134775
+      6          1           0        0.850630   -0.471536    1.491214
+      7          1           0        0.788064   -1.654601    0.202016
+      8          1           0        1.857590    1.214295   -0.047778
+      9          1           0        2.834439   -0.245056   -0.003641
+     10          1           0        1.787311    0.066146   -1.374728
+     11          1           0       -1.659695    1.423599   -0.099562
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3500280           3.9485228           3.0750211
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0286679623 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000002    0.000007   -0.000098 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844773677     A.U. after    7 cycles
+            NFock=  7  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000044000    0.000686585   -0.000144691
+      2        6           0.000043566   -0.000640758   -0.000187434
+      3        6          -0.000039377    0.000380271    0.000189574
+      4        8           0.000005706    0.000003841   -0.000002816
+      5        8           0.000012108   -0.000407407    0.000168892
+      6        1          -0.000004957    0.000008814    0.000005085
+      7        1           0.000002690   -0.000006668   -0.000010193
+      8        1           0.000004097   -0.000007855   -0.000013888
+      9        1           0.000012161   -0.000004642   -0.000003412
+     10        1           0.000001006   -0.000013367   -0.000000690
+     11        1           0.000007000    0.000001185   -0.000000427
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000686585 RMS     0.000199973
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000444121 RMS     0.000103292
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -8.82D-08 DEPred=-8.38D-08 R= 1.05D+00
+ Trust test= 1.05D+00 RLast= 2.17D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00295   0.02191   0.02338   0.04633   0.05354
+     Eigenvalues ---    0.06110   0.06215   0.09966   0.11914   0.15184
+     Eigenvalues ---    0.17149   0.17779   0.18664   0.23345   0.24241
+     Eigenvalues ---    0.30070   0.34724   0.38248   0.40173   0.41764
+     Eigenvalues ---    0.42526   0.44712   0.46164   0.53460   0.56604
+     Eigenvalues ---    1.082211000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-4.85454564D-09.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98808    0.01138    0.00055
+ Iteration  1 RMS(Cart)=  0.00004440 RMS(Int)=  0.00000005
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000005
+ Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000010
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84876  -0.00001  -0.00000  -0.00002  -0.00002   2.84874
+    R2        2.24484   0.00000  -0.00000   0.00000   0.00000   2.24484
+    R3        2.51818   0.00000  -0.00000   0.00002   0.00002   2.51820
+    R4        2.89315   0.00001  -0.00000   0.00003   0.00003   2.89318
+    R5        2.05371  -0.00001   0.00000  -0.00002  -0.00002   2.05369
+    R6        2.04359  -0.00001   0.00000  -0.00003  -0.00003   2.04356
+    R7        2.04519   0.00002  -0.00000   0.00004   0.00004   2.04523
+    R8        2.04889  -0.00001   0.00000  -0.00003  -0.00003   2.04886
+    R9        2.05049  -0.00001   0.00000  -0.00003  -0.00003   2.05046
+   R10        1.79960   0.00001  -0.00000   0.00001   0.00001   1.79961
+    A1        2.18781   0.00001   0.00000   0.00003   0.00004   2.18785
+    A2        1.96583  -0.00001  -0.00000  -0.00002  -0.00002   1.96581
+    A3        2.12944  -0.00001   0.00000  -0.00001  -0.00001   2.12943
+    A4        1.98633  -0.00000  -0.00000  -0.00000  -0.00001   1.98632
+    A5        1.86798  -0.00000  -0.00000   0.00007   0.00007   1.86805
+    A6        1.86609   0.00001   0.00000  -0.00002  -0.00001   1.86607
+    A7        1.91388   0.00017  -0.00000   0.00003   0.00002   1.91390
+    A8        1.94505  -0.00017   0.00000  -0.00003  -0.00003   1.94502
+    A9        1.87989  -0.00000   0.00001  -0.00005  -0.00004   1.87985
+   A10        1.94219  -0.00000  -0.00000  -0.00002  -0.00002   1.94217
+   A11        1.91699   0.00000   0.00000   0.00001   0.00001   1.91699
+   A12        1.94062  -0.00000   0.00000  -0.00000   0.00000   1.94062
+   A13        1.89115  -0.00000   0.00000  -0.00003  -0.00003   1.89113
+   A14        1.88922  -0.00000   0.00000  -0.00002  -0.00002   1.88920
+   A15        1.88191   0.00000  -0.00000   0.00005   0.00005   1.88196
+   A16        1.88463   0.00000   0.00000   0.00000   0.00000   1.88463
+    D1        2.28371  -0.00019  -0.00000  -0.00010  -0.00010   2.28361
+    D2       -1.88222   0.00003  -0.00001  -0.00001  -0.00002  -1.88224
+    D3        0.12831   0.00003  -0.00000  -0.00004  -0.00005   0.12826
+    D4       -0.87266  -0.00044   0.00000   0.00000  -0.00000  -0.87266
+    D5        1.24459  -0.00023  -0.00001   0.00008   0.00007   1.24466
+    D6       -3.02807  -0.00023  -0.00000   0.00005   0.00005  -3.02802
+    D7       -3.12711   0.00012  -0.00000  -0.00008  -0.00008  -3.12720
+    D8        0.00026  -0.00013  -0.00000   0.00001   0.00001   0.00027
+    D9        1.07189   0.00008  -0.00001   0.00001   0.00000   1.07189
+   D10       -3.11720   0.00008  -0.00001  -0.00003  -0.00004  -3.11723
+   D11       -1.03562   0.00008  -0.00001   0.00004   0.00003  -1.03559
+   D12       -1.01960  -0.00004  -0.00000  -0.00010  -0.00010  -1.01970
+   D13        1.07450  -0.00004  -0.00000  -0.00014  -0.00014   1.07436
+   D14       -3.12711  -0.00004  -0.00000  -0.00007  -0.00007  -3.12718
+   D15       -3.09945  -0.00004  -0.00001  -0.00003  -0.00004  -3.09949
+   D16       -1.00535  -0.00004  -0.00001  -0.00007  -0.00008  -1.00543
+   D17        1.07623  -0.00004  -0.00001  -0.00000  -0.00001   1.07622
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000016     0.000450     YES
+ RMS     Force            0.000006     0.000300     YES
+ Maximum Displacement     0.000135     0.001800     YES
+ RMS     Displacement     0.000044     0.001200     YES
+ Predicted change in Energy=-3.832180D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5075         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3326         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.531          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0868         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0814         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0823         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0851         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.3525         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.6338         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0081         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              113.8081         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.0274         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.919          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.6573         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.4432         -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              107.71           -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.2791         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.8353         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1891         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3551         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2442         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.8255         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.9813         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            130.8471         -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)           -107.8432         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)              7.3516         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -49.9999         -DE/DX =   -0.0004              !
+ ! D5    D(5,1,2,6)             71.3098         -DE/DX =   -0.0002              !
+ ! D6    D(5,1,2,7)           -173.4954         -DE/DX =   -0.0002              !
+ ! D7    D(2,1,5,11)          -179.1704         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.0149         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             61.4147         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.6021         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.3366         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -58.4189         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             61.5643         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.1702         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -177.5853         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -57.6021         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.6634         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02588442 RMS(Int)=  0.02007964
+ Iteration  2 RMS(Cart)=  0.00056921 RMS(Int)=  0.02007500
+ Iteration  3 RMS(Cart)=  0.00000137 RMS(Int)=  0.02007500
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02007500
+ Iteration  1 RMS(Cart)=  0.01470692 RMS(Int)=  0.01142324
+ Iteration  2 RMS(Cart)=  0.00837216 RMS(Int)=  0.01274273
+ Iteration  3 RMS(Cart)=  0.00476564 RMS(Int)=  0.01446204
+ Iteration  4 RMS(Cart)=  0.00271284 RMS(Int)=  0.01565458
+ Iteration  5 RMS(Cart)=  0.00154438 RMS(Int)=  0.01638675
+ Iteration  6 RMS(Cart)=  0.00087923 RMS(Int)=  0.01681840
+ Iteration  7 RMS(Cart)=  0.00050056 RMS(Int)=  0.01706856
+ Iteration  8 RMS(Cart)=  0.00028499 RMS(Int)=  0.01721234
+ Iteration  9 RMS(Cart)=  0.00016225 RMS(Int)=  0.01729463
+ Iteration 10 RMS(Cart)=  0.00009238 RMS(Int)=  0.01734162
+ Iteration 11 RMS(Cart)=  0.00005259 RMS(Int)=  0.01736841
+ Iteration 12 RMS(Cart)=  0.00002994 RMS(Int)=  0.01738368
+ Iteration 13 RMS(Cart)=  0.00001705 RMS(Int)=  0.01739238
+ Iteration 14 RMS(Cart)=  0.00000971 RMS(Int)=  0.01739734
+ Iteration 15 RMS(Cart)=  0.00000553 RMS(Int)=  0.01740016
+ Iteration 16 RMS(Cart)=  0.00000315 RMS(Int)=  0.01740176
+ Iteration 17 RMS(Cart)=  0.00000179 RMS(Int)=  0.01740268
+ Iteration 18 RMS(Cart)=  0.00000102 RMS(Int)=  0.01740320
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01740349
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.023198    0.346290    0.593613
+      2          6           0       -1.484374    0.337196    0.592482
+      3          6           0       -2.101348    0.899941   -0.690860
+      4          8           0        0.708229    0.701487    1.496889
+      5          8           0        0.537202    0.006357   -0.588537
+      6          1           0       -1.798403   -0.702205    0.640992
+      7          1           0       -1.799408    0.820812    1.507033
+      8          1           0       -1.788336    0.333390   -1.558400
+      9          1           0       -3.182956    0.858394   -0.627944
+     10          1           0       -1.816911    1.936296   -0.841202
+     11          1           0        1.485606    0.063742   -0.524068
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507601   0.000000
+     3  C    2.543639   1.531113   0.000000
+     4  O    1.187998   2.399619   3.566421   0.000000
+     5  O    1.333130   2.364537   2.787636   2.204872   0.000000
+     6  H    2.102336   1.086887   2.105345   2.997685   2.732920
+     7  H    2.093180   1.081450   2.219947   2.510495   3.242608
+     8  H    2.813002   2.172257   1.082396   3.962716   2.540809
+     9  H    3.468988   2.155520   1.084233   4.436311   3.816687
+    10  H    2.823617   2.173281   1.085144   3.656194   3.054563
+    11  H    1.862171   3.184689   3.686908   2.257277   0.952323
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.752030   0.000000
+     8  H    2.431024   3.103962   0.000000
+     9  H    2.441855   2.544355   1.756799   0.000000
+    10  H    3.026372   2.599773   1.756273   1.753121   0.000000
+    11  H    3.567738   3.935714   3.444016   4.736849   3.809678
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.643564   -0.122689    0.070904
+      2          6           0        0.734034   -0.667387    0.350880
+      3          6           0        1.860828    0.161534   -0.271640
+      4          8           0       -1.582514   -0.767301   -0.267015
+      5          8           0       -0.690314    1.207941    0.137777
+      6          1           0        0.886824   -0.614902    1.425693
+      7          1           0        0.719165   -1.711515    0.069618
+      8          1           0        1.850011    1.178985    0.097492
+      9          1           0        2.820454   -0.280115   -0.027458
+     10          1           0        1.774450    0.191526   -1.352925
+     11          1           0       -1.576073    1.482154   -0.079378
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.4715836           3.9986736           3.0764807
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3616778581 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999685   -0.020986   -0.002924    0.013449 Ang=  -2.88 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523043.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843057016     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000140178    0.016954350   -0.006616398
+      2        6           0.001200407   -0.015234871   -0.004229306
+      3        6          -0.000796269    0.008518014    0.003196756
+      4        8          -0.000139326   -0.005907775    0.002538953
+      5        8           0.001348565   -0.005585360    0.002158613
+      6        1           0.001544148   -0.001519516    0.005511106
+      7        1          -0.002706431    0.002766245   -0.003307218
+      8        1           0.000274998   -0.000120091    0.001473506
+      9        1          -0.000054165    0.000043985    0.000312483
+     10        1          -0.000510644    0.000175660   -0.001181252
+     11        1          -0.000021105   -0.000090640    0.000142757
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016954350 RMS     0.004954910
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008035161 RMS     0.002543636
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00295   0.02186   0.02339   0.04620   0.05368
+     Eigenvalues ---    0.06109   0.06215   0.09965   0.11927   0.15183
+     Eigenvalues ---    0.17134   0.17767   0.18700   0.23309   0.24218
+     Eigenvalues ---    0.30054   0.34722   0.38243   0.40173   0.41751
+     Eigenvalues ---    0.42524   0.44708   0.46148   0.53453   0.56605
+     Eigenvalues ---    1.082191000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.75113595D-03 EMin= 2.95486553D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04498858 RMS(Int)=  0.00188355
+ Iteration  2 RMS(Cart)=  0.00212532 RMS(Int)=  0.00057855
+ Iteration  3 RMS(Cart)=  0.00000283 RMS(Int)=  0.00057855
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057855
+ Iteration  1 RMS(Cart)=  0.00002448 RMS(Int)=  0.00001972
+ Iteration  2 RMS(Cart)=  0.00001394 RMS(Int)=  0.00002200
+ Iteration  3 RMS(Cart)=  0.00000794 RMS(Int)=  0.00002497
+ Iteration  4 RMS(Cart)=  0.00000453 RMS(Int)=  0.00002703
+ Iteration  5 RMS(Cart)=  0.00000258 RMS(Int)=  0.00002829
+ Iteration  6 RMS(Cart)=  0.00000147 RMS(Int)=  0.00002904
+ Iteration  7 RMS(Cart)=  0.00000084 RMS(Int)=  0.00002947
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84895   0.00108   0.00000   0.00226   0.00226   2.85122
+    R2        2.24499   0.00008   0.00000   0.00027   0.00027   2.24526
+    R3        2.51925  -0.00008   0.00000  -0.00189  -0.00189   2.51736
+    R4        2.89338   0.00042   0.00000  -0.00292  -0.00292   2.89046
+    R5        2.05392   0.00125   0.00000   0.00161   0.00161   2.05553
+    R6        2.04364  -0.00077   0.00000  -0.00008  -0.00008   2.04357
+    R7        2.04543  -0.00104   0.00000  -0.00038  -0.00038   2.04505
+    R8        2.04890   0.00007   0.00000  -0.00023  -0.00023   2.04867
+    R9        2.05063   0.00020   0.00000  -0.00050  -0.00050   2.05013
+   R10        1.79963  -0.00002   0.00000   0.00012   0.00012   1.79975
+    A1        2.18828  -0.00168   0.00000  -0.00507  -0.00662   2.18166
+    A2        1.96422   0.00294   0.00000   0.01125   0.00970   1.97392
+    A3        2.12720  -0.00073   0.00000   0.00187   0.00032   2.12752
+    A4        1.98380   0.00196   0.00000   0.02250   0.02173   2.00553
+    A5        1.86989  -0.00275   0.00000  -0.01113  -0.01280   1.85709
+    A6        1.86290   0.00219   0.00000  -0.00105  -0.00119   1.86172
+    A7        1.84675   0.00610   0.00000   0.06221   0.06216   1.90891
+    A8        2.01205  -0.00699   0.00000  -0.05801  -0.05754   1.95452
+    A9        1.88152  -0.00050   0.00000  -0.01349  -0.01263   1.86889
+   A10        1.94216  -0.00190   0.00000   0.00112   0.00112   1.94328
+   A11        1.91693  -0.00042   0.00000  -0.00121  -0.00121   1.91571
+   A12        1.94069   0.00225   0.00000   0.00192   0.00192   1.94261
+   A13        1.89119   0.00078   0.00000  -0.00014  -0.00014   1.89105
+   A14        1.88919  -0.00015   0.00000  -0.00230  -0.00230   1.88689
+   A15        1.88191  -0.00056   0.00000   0.00054   0.00054   1.88246
+   A16        1.88450  -0.00020   0.00000  -0.00162  -0.00162   1.88288
+    D1        2.35491  -0.00132   0.00000   0.10238   0.10236   2.45727
+    D2       -1.89472   0.00551   0.00000   0.18432   0.18404  -1.71068
+    D3        0.11705   0.00468   0.00000   0.16297   0.16303   0.28008
+    D4       -0.69813  -0.00804   0.00000   0.00000   0.00001  -0.69813
+    D5        1.33542  -0.00121   0.00000   0.08193   0.08169   1.41711
+    D6       -2.93599  -0.00204   0.00000   0.06058   0.06067  -2.87532
+    D7        3.10642   0.00330   0.00000   0.05772   0.05795  -3.11882
+    D8        0.04984  -0.00308   0.00000  -0.04015  -0.04038   0.00945
+    D9        1.04133   0.00118   0.00000   0.02825   0.02871   1.07004
+   D10        3.13542   0.00067   0.00000   0.02800   0.02846  -3.11930
+   D11       -1.06618   0.00112   0.00000   0.02910   0.02956  -1.03662
+   D12       -1.00571  -0.00043   0.00000  -0.01018  -0.01094  -1.01665
+   D13        1.08838  -0.00094   0.00000  -0.01043  -0.01119   1.07718
+   D14       -3.11322  -0.00049   0.00000  -0.00933  -0.01009  -3.12331
+   D15       -3.08308   0.00003   0.00000  -0.00269  -0.00240  -3.08548
+   D16       -0.98899  -0.00048   0.00000  -0.00294  -0.00265  -0.99164
+   D17        1.09260  -0.00002   0.00000  -0.00184  -0.00155   1.09105
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004921     0.000450     NO
+ RMS     Force            0.001748     0.000300     NO
+ Maximum Displacement     0.156154     0.001800     NO
+ RMS     Displacement     0.044430     0.001200     NO
+ Predicted change in Energy=-1.510924D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031827    0.360677    0.581600
+      2          6           0       -1.476709    0.335012    0.570087
+      3          6           0       -2.120963    0.899942   -0.696945
+      4          8           0        0.701818    0.618854    1.528245
+      5          8           0        0.568889    0.042784   -0.595292
+      6          1           0       -1.767123   -0.706478    0.688959
+      7          1           0       -1.802640    0.858969    1.458166
+      8          1           0       -1.831562    0.333178   -1.572256
+      9          1           0       -3.200697    0.861944   -0.607381
+     10          1           0       -1.836557    1.934729   -0.855986
+     11          1           0        1.516217    0.062089   -0.499198
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508798   0.000000
+     3  C    2.561247   1.529568   0.000000
+     4  O    1.188141   2.396792   3.605353   0.000000
+     5  O    1.332129   2.372336   2.824952   2.204299   0.000000
+     6  H    2.094413   1.087738   2.150934   2.925163   2.769052
+     7  H    2.093306   1.081409   2.178879   2.516918   3.241450
+     8  H    2.848169   2.171533   1.082194   4.014066   2.607863
+     9  H    3.480540   2.153189   1.084109   4.455290   3.857583
+    10  H    2.834635   2.173078   1.084879   3.722826   3.071415
+    11  H    1.860294   3.189900   3.737670   2.254719   0.952385
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744581   0.000000
+     8  H    2.489604   3.075833   0.000000
+     9  H    2.489092   2.494204   1.756448   0.000000
+    10  H    3.060662   2.552197   1.754432   1.753154   0.000000
+    11  H    3.575296   3.934603   3.525984   4.785473   3.856835
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641689   -0.116349    0.034838
+      2          6           0        0.734748   -0.660339    0.328040
+      3          6           0        1.888843    0.165584   -0.242479
+      4          8           0       -1.591339   -0.776157   -0.238102
+      5          8           0       -0.709521    1.210885    0.126581
+      6          1           0        0.823397   -0.704155    1.411273
+      7          1           0        0.748935   -1.679505   -0.033272
+      8          1           0        1.897629    1.166635    0.168574
+      9          1           0        2.833255   -0.309922   -0.003162
+     10          1           0        1.820581    0.244998   -1.322293
+     11          1           0       -1.608325    1.470750   -0.051346
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5794090           3.9432723           3.0254346
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9831383706 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999983   -0.005227    0.002488   -0.001067 Ang=  -0.67 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522986.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844530225     A.U. after   12 cycles
+            NFock= 12  Conv=0.64D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000258852    0.002825394   -0.000946050
+      2        6           0.000275594   -0.002916162   -0.000407761
+      3        6           0.000472117    0.001162362    0.000483207
+      4        8          -0.000326646   -0.000582354    0.000288590
+      5        8          -0.000387109   -0.001121769    0.000347781
+      6        1           0.000115244    0.000071405    0.000348308
+      7        1          -0.000285161    0.000494570   -0.000210041
+      8        1           0.000067442   -0.000034820    0.000120900
+      9        1          -0.000128145   -0.000007297    0.000052512
+     10        1          -0.000033896    0.000062055   -0.000055068
+     11        1          -0.000028293    0.000046617   -0.000022376
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002916162 RMS     0.000818678
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001259397 RMS     0.000382084
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.51D-03 R= 9.75D-01
+ TightC=F SS=  1.41D+00  RLast= 3.12D-01 DXNew= 2.7941D+00 9.3571D-01
+ Trust test= 9.75D-01 RLast= 3.12D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00295   0.02244   0.02331   0.04638   0.05363
+     Eigenvalues ---    0.06108   0.06211   0.10029   0.11834   0.15184
+     Eigenvalues ---    0.17190   0.17767   0.18576   0.23399   0.24222
+     Eigenvalues ---    0.30075   0.34734   0.38260   0.40167   0.41862
+     Eigenvalues ---    0.42537   0.44729   0.46209   0.53462   0.56610
+     Eigenvalues ---    1.082211000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.24298393D-05 EMin= 2.95420850D-03
+ Quartic linear search produced a step of  0.08611.
+ Iteration  1 RMS(Cart)=  0.00424278 RMS(Int)=  0.00005595
+ Iteration  2 RMS(Cart)=  0.00001999 RMS(Int)=  0.00005382
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005382
+ Iteration  1 RMS(Cart)=  0.00000298 RMS(Int)=  0.00000240
+ Iteration  2 RMS(Cart)=  0.00000170 RMS(Int)=  0.00000267
+ Iteration  3 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000303
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85122  -0.00047   0.00019  -0.00112  -0.00093   2.85029
+    R2        2.24526  -0.00008   0.00002  -0.00013  -0.00010   2.24516
+    R3        2.51736  -0.00020  -0.00016  -0.00040  -0.00057   2.51679
+    R4        2.89046  -0.00022  -0.00025  -0.00009  -0.00034   2.89012
+    R5        2.05553  -0.00006   0.00014  -0.00067  -0.00054   2.05499
+    R6        2.04357   0.00015  -0.00001   0.00063   0.00063   2.04419
+    R7        2.04505  -0.00006  -0.00003  -0.00024  -0.00027   2.04478
+    R8        2.04867   0.00013  -0.00002   0.00053   0.00051   2.04918
+    R9        2.05013   0.00006  -0.00004   0.00023   0.00019   2.05031
+   R10        1.79975  -0.00003   0.00001  -0.00005  -0.00004   1.79971
+    A1        2.18166  -0.00020  -0.00057   0.00005  -0.00067   2.18099
+    A2        1.97392  -0.00039   0.00084  -0.00182  -0.00114   1.97278
+    A3        2.12752   0.00058   0.00003   0.00176   0.00164   2.12916
+    A4        2.00553  -0.00075   0.00187  -0.00471  -0.00291   2.00261
+    A5        1.85709   0.00010  -0.00110   0.00210   0.00085   1.85794
+    A6        1.86172   0.00053  -0.00010   0.00131   0.00117   1.86289
+    A7        1.90891   0.00088   0.00535   0.00097   0.00633   1.91524
+    A8        1.95452  -0.00064  -0.00495  -0.00108  -0.00599   1.94852
+    A9        1.86889  -0.00006  -0.00109   0.00198   0.00097   1.86986
+   A10        1.94328  -0.00019   0.00010  -0.00004   0.00005   1.94334
+   A11        1.91571  -0.00004  -0.00010   0.00053   0.00042   1.91614
+   A12        1.94261   0.00014   0.00016  -0.00079  -0.00062   1.94199
+   A13        1.89105   0.00010  -0.00001   0.00027   0.00026   1.89131
+   A14        1.88689   0.00003  -0.00020   0.00042   0.00022   1.88711
+   A15        1.88246  -0.00003   0.00005  -0.00038  -0.00033   1.88212
+   A16        1.88288   0.00001  -0.00014   0.00068   0.00054   1.88342
+    D1        2.45727  -0.00032   0.00881   0.00113   0.00994   2.46721
+    D2       -1.71068   0.00039   0.01585   0.00093   0.01675  -1.69393
+    D3        0.28008   0.00062   0.01404   0.00475   0.01879   0.29887
+    D4       -0.69813  -0.00126   0.00000   0.00000   0.00000  -0.69813
+    D5        1.41711  -0.00054   0.00703  -0.00020   0.00681   1.42392
+    D6       -2.87532  -0.00032   0.00522   0.00362   0.00885  -2.86646
+    D7       -3.11882   0.00041   0.00499  -0.00167   0.00335  -3.11547
+    D8        0.00945  -0.00050  -0.00348  -0.00277  -0.00627   0.00318
+    D9        1.07004   0.00023   0.00247  -0.00068   0.00183   1.07187
+   D10       -3.11930   0.00019   0.00245  -0.00002   0.00247  -3.11684
+   D11       -1.03662   0.00022   0.00255  -0.00065   0.00194  -1.03468
+   D12       -1.01665  -0.00005  -0.00094  -0.00095  -0.00196  -1.01862
+   D13        1.07718  -0.00008  -0.00096  -0.00029  -0.00133   1.07586
+   D14       -3.12331  -0.00005  -0.00087  -0.00092  -0.00186  -3.12517
+   D15       -3.08548  -0.00015  -0.00021  -0.00338  -0.00355  -3.08903
+   D16       -0.99164  -0.00019  -0.00023  -0.00272  -0.00291  -0.99455
+   D17        1.09105  -0.00016  -0.00013  -0.00335  -0.00345   1.08760
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000759     0.000450     NO
+ RMS     Force            0.000248     0.000300     YES
+ Maximum Displacement     0.013178     0.001800     NO
+ RMS     Displacement     0.004245     0.001200     NO
+ Predicted change in Energy=-1.514989D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031059    0.362403    0.580907
+      2          6           0       -1.476932    0.333285    0.570580
+      3          6           0       -2.119386    0.898803   -0.696883
+      4          8           0        0.700692    0.611881    1.530065
+      5          8           0        0.566398    0.046829   -0.597054
+      6          1           0       -1.765737   -0.707634    0.695616
+      7          1           0       -1.804785    0.863405    1.454689
+      8          1           0       -1.829271    0.332290   -1.571942
+      9          1           0       -3.199548    0.862008   -0.608726
+     10          1           0       -1.833873    1.933563   -0.854790
+     11          1           0        1.513883    0.064866   -0.502460
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508308   0.000000
+     3  C    2.558297   1.529386   0.000000
+     4  O    1.188086   2.395886   3.604783   0.000000
+     5  O    1.331829   2.370786   2.819444   2.204984   0.000000
+     6  H    2.094425   1.087454   2.155171   2.919024   2.771113
+     7  H    2.093997   1.081741   2.174739   2.519199   3.240210
+     8  H    2.845434   2.171300   1.082050   4.012646   2.602139
+     9  H    3.478743   2.153536   1.084378   4.455206   3.853181
+    10  H    2.829795   2.172550   1.084979   3.722686   3.063902
+    11  H    1.860370   3.188799   3.732813   2.256471   0.952366
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745246   0.000000
+     8  H    2.495456   3.072975   0.000000
+     9  H    2.494173   2.490592   1.756714   0.000000
+    10  H    3.063384   2.545540   1.754538   1.753239   0.000000
+    11  H    3.576039   3.934673   3.520225   4.781544   3.850147
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641095   -0.115553    0.031589
+      2          6           0        0.733110   -0.662783    0.326704
+      3          6           0        1.887157    0.165137   -0.240522
+      4          8           0       -1.593122   -0.774064   -0.235908
+      5          8           0       -0.705097    1.211320    0.126883
+      6          1           0        0.817226   -0.716454    1.409571
+      7          1           0        0.750365   -1.678495   -0.045039
+      8          1           0        1.896184    1.164408    0.174457
+      9          1           0        2.831939   -0.311598   -0.003908
+     10          1           0        1.818193    0.248621   -1.320084
+     11          1           0       -1.603188    1.474665   -0.049417
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5840498           3.9499204           3.0280926
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0396691448 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.000953   -0.000015    0.000684 Ang=  -0.13 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523013.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844545113     A.U. after    9 cycles
+            NFock=  9  Conv=0.74D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000018728    0.001023414   -0.000062699
+      2        6          -0.000017649   -0.001003036   -0.000333339
+      3        6          -0.000074490    0.000611341    0.000310296
+      4        8           0.000025711    0.000031128   -0.000019152
+      5        8           0.000029115   -0.000615353    0.000169134
+      6        1          -0.000027360    0.000023619    0.000004257
+      7        1           0.000029434   -0.000004214   -0.000005921
+      8        1           0.000006685   -0.000020039   -0.000042838
+      9        1           0.000032861   -0.000014584   -0.000007423
+     10        1           0.000000829   -0.000037072   -0.000011019
+     11        1           0.000013592    0.000004796   -0.000001294
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001023414 RMS     0.000304632
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000644345 RMS     0.000151443
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.49D-05 DEPred=-1.51D-05 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 3.25D-02 DXNew= 2.7941D+00 9.7601D-02
+ Trust test= 9.83D-01 RLast= 3.25D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00296   0.02187   0.02324   0.04676   0.05379
+     Eigenvalues ---    0.06109   0.06219   0.10026   0.11891   0.15188
+     Eigenvalues ---    0.17266   0.17774   0.18586   0.23588   0.24226
+     Eigenvalues ---    0.30069   0.34734   0.38259   0.40217   0.42087
+     Eigenvalues ---    0.42756   0.44750   0.46219   0.53460   0.56624
+     Eigenvalues ---    1.082231000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.46863691D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98404    0.01596
+ Iteration  1 RMS(Cart)=  0.00033386 RMS(Int)=  0.00000015
+ Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.00000040
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85029   0.00006   0.00001   0.00012   0.00013   2.85042
+    R2        2.24516   0.00001   0.00000   0.00001   0.00001   2.24516
+    R3        2.51679   0.00001   0.00001   0.00003   0.00003   2.51683
+    R4        2.89012   0.00001   0.00001  -0.00000   0.00000   2.89012
+    R5        2.05499  -0.00001   0.00001  -0.00007  -0.00006   2.05493
+    R6        2.04419  -0.00002  -0.00001  -0.00002  -0.00003   2.04417
+    R7        2.04478   0.00005   0.00000   0.00013   0.00013   2.04491
+    R8        2.04918  -0.00003  -0.00001  -0.00008  -0.00009   2.04909
+    R9        2.05031  -0.00003  -0.00000  -0.00008  -0.00008   2.05023
+   R10        1.79971   0.00001   0.00000   0.00002   0.00002   1.79973
+    A1        2.18099   0.00002   0.00001   0.00000   0.00001   2.18101
+    A2        1.97278   0.00002   0.00002   0.00008   0.00010   1.97288
+    A3        2.12916  -0.00005  -0.00003  -0.00007  -0.00010   2.12906
+    A4        2.00261   0.00005   0.00005   0.00012   0.00017   2.00278
+    A5        1.85794   0.00001  -0.00001   0.00036   0.00034   1.85828
+    A6        1.86289  -0.00003  -0.00002  -0.00037  -0.00039   1.86250
+    A7        1.91524   0.00023  -0.00010   0.00008  -0.00002   1.91522
+    A8        1.94852  -0.00025   0.00010  -0.00012  -0.00002   1.94850
+    A9        1.86986   0.00000  -0.00002  -0.00007  -0.00009   1.86977
+   A10        1.94334   0.00001  -0.00000  -0.00000  -0.00000   1.94334
+   A11        1.91614  -0.00000  -0.00001  -0.00003  -0.00003   1.91611
+   A12        1.94199   0.00001   0.00001   0.00011   0.00012   1.94210
+   A13        1.89131  -0.00001  -0.00000  -0.00011  -0.00011   1.89120
+   A14        1.88711  -0.00001  -0.00000  -0.00012  -0.00012   1.88700
+   A15        1.88212   0.00001   0.00001   0.00014   0.00015   1.88227
+   A16        1.88342   0.00000  -0.00001  -0.00002  -0.00003   1.88340
+    D1        2.46721  -0.00029  -0.00016  -0.00048  -0.00064   2.46657
+    D2       -1.69393   0.00003  -0.00027  -0.00004  -0.00031  -1.69424
+    D3        0.29887   0.00002  -0.00030  -0.00013  -0.00043   0.29844
+    D4       -0.69813  -0.00064  -0.00000   0.00000  -0.00000  -0.69813
+    D5        1.42392  -0.00032  -0.00011   0.00044   0.00033   1.42425
+    D6       -2.86646  -0.00033  -0.00014   0.00035   0.00021  -2.86626
+    D7       -3.11547   0.00017  -0.00005  -0.00046  -0.00051  -3.11598
+    D8        0.00318  -0.00018   0.00010   0.00001   0.00011   0.00329
+    D9        1.07187   0.00014  -0.00003   0.00053   0.00050   1.07238
+   D10       -3.11684   0.00013  -0.00004   0.00038   0.00034  -3.11649
+   D11       -1.03468   0.00014  -0.00003   0.00061   0.00058  -1.03411
+   D12       -1.01862  -0.00007   0.00003  -0.00007  -0.00004  -1.01866
+   D13        1.07586  -0.00008   0.00002  -0.00022  -0.00020   1.07566
+   D14       -3.12517  -0.00007   0.00003   0.00000   0.00003  -3.12514
+   D15       -3.08903  -0.00006   0.00006   0.00004   0.00010  -3.08893
+   D16       -0.99455  -0.00007   0.00005  -0.00011  -0.00006  -0.99462
+   D17        1.08760  -0.00006   0.00006   0.00011   0.00017   1.08777
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000059     0.000450     YES
+ RMS     Force            0.000023     0.000300     YES
+ Maximum Displacement     0.000958     0.001800     YES
+ RMS     Displacement     0.000334     0.001200     YES
+ Predicted change in Energy=-7.579769D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5083         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.1881         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3318         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5294         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0875         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0817         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.082          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.9617         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.0319         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              121.9921         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              114.7412         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.4522         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.7358         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.735          -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.642          -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              107.1351         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.3451         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7867         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.2676         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.364          -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.1237         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.8376         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.9122         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            141.3605         -DE/DX =   -0.0003              !
+ ! D2    D(4,1,2,6)            -97.055          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             17.124          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -39.9998         -DE/DX =   -0.0006              !
+ ! D5    D(5,1,2,6)             81.5847         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)           -164.2362         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -178.5032         -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.1824         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             61.4138         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.5815         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.2829         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -58.3624         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             61.6422         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.0592         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -176.9884         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -56.9838         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            62.3149         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02496128 RMS(Int)=  0.02009408
+ Iteration  2 RMS(Cart)=  0.00055602 RMS(Int)=  0.02008970
+ Iteration  3 RMS(Cart)=  0.00000127 RMS(Int)=  0.02008970
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02008970
+ Iteration  1 RMS(Cart)=  0.01418815 RMS(Int)=  0.01144917
+ Iteration  2 RMS(Cart)=  0.00808386 RMS(Int)=  0.01277153
+ Iteration  3 RMS(Cart)=  0.00460703 RMS(Int)=  0.01449705
+ Iteration  4 RMS(Cart)=  0.00262615 RMS(Int)=  0.01569597
+ Iteration  5 RMS(Cart)=  0.00149722 RMS(Int)=  0.01643329
+ Iteration  6 RMS(Cart)=  0.00085368 RMS(Int)=  0.01686869
+ Iteration  7 RMS(Cart)=  0.00048677 RMS(Int)=  0.01712144
+ Iteration  8 RMS(Cart)=  0.00027757 RMS(Int)=  0.01726695
+ Iteration  9 RMS(Cart)=  0.00015828 RMS(Int)=  0.01735036
+ Iteration 10 RMS(Cart)=  0.00009026 RMS(Int)=  0.01739807
+ Iteration 11 RMS(Cart)=  0.00005147 RMS(Int)=  0.01742531
+ Iteration 12 RMS(Cart)=  0.00002935 RMS(Int)=  0.01744087
+ Iteration 13 RMS(Cart)=  0.00001674 RMS(Int)=  0.01744974
+ Iteration 14 RMS(Cart)=  0.00000954 RMS(Int)=  0.01745480
+ Iteration 15 RMS(Cart)=  0.00000544 RMS(Int)=  0.01745769
+ Iteration 16 RMS(Cart)=  0.00000310 RMS(Int)=  0.01745934
+ Iteration 17 RMS(Cart)=  0.00000177 RMS(Int)=  0.01746028
+ Iteration 18 RMS(Cart)=  0.00000101 RMS(Int)=  0.01746081
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01746112
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025172    0.322137    0.597482
+      2          6           0       -1.482893    0.358368    0.593718
+      3          6           0       -2.104353    0.880705   -0.702529
+      4          8           0        0.709227    0.527956    1.546933
+      5          8           0        0.543397    0.126089   -0.614218
+      6          1           0       -1.818177   -0.671586    0.691372
+      7          1           0       -1.780336    0.878941    1.494150
+      8          1           0       -1.817739    0.271829   -1.550074
+      9          1           0       -3.185669    0.867381   -0.622474
+     10          1           0       -1.798307    1.902353   -0.902175
+     11          1           0        1.492177    0.137527   -0.532186
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508505   0.000000
+     3  C    2.556737   1.529479   0.000000
+     4  O    1.188171   2.396408   3.619495   0.000000
+     5  O    1.332370   2.370425   2.754601   2.204443   0.000000
+     6  H    2.096243   1.087546   2.105817   2.925518   2.813873
+     7  H    2.091388   1.081779   2.220448   2.514737   3.226723
+     8  H    2.830345   2.171510   1.082225   4.005323   2.544019
+     9  H    3.477799   2.153523   1.084357   4.471214   3.802041
+    10  H    2.840973   2.172803   1.085030   3.764947   2.953238
+    11  H    1.860734   3.188647   3.676460   2.255699   0.952388
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.746430   0.000000
+     8  H    2.431895   3.104398   0.000000
+     9  H    2.442262   2.540707   1.756803   0.000000
+    10  H    3.027367   2.605777   1.754640   1.753332   0.000000
+    11  H    3.620801   3.919831   3.465498   4.735301   3.752170
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.649377   -0.114902    0.057333
+      2          6           0        0.718993   -0.716161    0.261395
+      3          6           0        1.878012    0.162920   -0.211042
+      4          8           0       -1.629875   -0.728970   -0.213395
+      5          8           0       -0.646204    1.216182    0.115764
+      6          1           0        0.850284   -0.831328    1.334826
+      7          1           0        0.685342   -1.709478   -0.165728
+      8          1           0        1.888501    1.112940    0.307188
+      9          1           0        2.820246   -0.339504   -0.022378
+     10          1           0        1.813845    0.360242   -1.276047
+     11          1           0       -1.535353    1.518293   -0.042933
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7063387           3.9904369           3.0266967
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3162949172 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.53D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999825   -0.015216   -0.002160    0.010651 Ang=  -2.14 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522999.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842802144     A.U. after   12 cycles
+            NFock= 12  Conv=0.72D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000481703    0.017862198   -0.004258554
+      2        6           0.000641678   -0.016188057   -0.004642772
+      3        6          -0.000602262    0.008956433    0.003067056
+      4        8          -0.000291590   -0.006113750    0.001623532
+      5        8           0.001087991   -0.005855379    0.001495073
+      6        1           0.001468819   -0.001209436    0.005579259
+      7        1          -0.002533695    0.002718616   -0.003357584
+      8        1           0.000341434   -0.000166541    0.001322425
+      9        1          -0.000055281   -0.000013145    0.000239772
+     10        1          -0.000532638    0.000045956   -0.001164614
+     11        1          -0.000006160   -0.000036895    0.000096408
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017862198 RMS     0.005083172
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007916398 RMS     0.002507113
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00296   0.02181   0.02324   0.04662   0.05394
+     Eigenvalues ---    0.06108   0.06219   0.10026   0.11904   0.15187
+     Eigenvalues ---    0.17254   0.17761   0.18619   0.23551   0.24205
+     Eigenvalues ---    0.30058   0.34732   0.38255   0.40216   0.42082
+     Eigenvalues ---    0.42750   0.44747   0.46206   0.53454   0.56624
+     Eigenvalues ---    1.082211000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.69038375D-03 EMin= 2.95619340D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04255244 RMS(Int)=  0.00173707
+ Iteration  2 RMS(Cart)=  0.00199292 RMS(Int)=  0.00055233
+ Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.00055232
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055232
+ Iteration  1 RMS(Cart)=  0.00001761 RMS(Int)=  0.00001469
+ Iteration  2 RMS(Cart)=  0.00001005 RMS(Int)=  0.00001639
+ Iteration  3 RMS(Cart)=  0.00000573 RMS(Int)=  0.00001861
+ Iteration  4 RMS(Cart)=  0.00000327 RMS(Int)=  0.00002015
+ Iteration  5 RMS(Cart)=  0.00000187 RMS(Int)=  0.00002109
+ Iteration  6 RMS(Cart)=  0.00000106 RMS(Int)=  0.00002165
+ Iteration  7 RMS(Cart)=  0.00000061 RMS(Int)=  0.00002198
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85066   0.00113   0.00000   0.00270   0.00270   2.85337
+    R2        2.24532   0.00007   0.00000   0.00021   0.00021   2.24553
+    R3        2.51781  -0.00016   0.00000  -0.00213  -0.00213   2.51568
+    R4        2.89030   0.00042   0.00000  -0.00296  -0.00296   2.88734
+    R5        2.05516   0.00119   0.00000   0.00069   0.00069   2.05585
+    R6        2.04427  -0.00079   0.00000   0.00021   0.00021   2.04447
+    R7        2.04511  -0.00085   0.00000   0.00060   0.00060   2.04571
+    R8        2.04914   0.00007   0.00000  -0.00043  -0.00043   2.04871
+    R9        2.05041   0.00011   0.00000  -0.00109  -0.00109   2.04932
+   R10        1.79975   0.00000   0.00000   0.00019   0.00019   1.79994
+    A1        2.18143  -0.00156   0.00000  -0.00514  -0.00651   2.17492
+    A2        1.97154   0.00279   0.00000   0.01010   0.00872   1.98026
+    A3        2.12737  -0.00075   0.00000   0.00190   0.00052   2.12789
+    A4        2.00041   0.00193   0.00000   0.01928   0.01840   2.01881
+    A5        1.86005  -0.00270   0.00000  -0.00823  -0.00988   1.85017
+    A6        1.85913   0.00215   0.00000  -0.00158  -0.00188   1.85725
+    A7        1.84862   0.00605   0.00000   0.06379   0.06371   1.91233
+    A8        2.01459  -0.00688   0.00000  -0.05939  -0.05894   1.95565
+    A9        1.87154  -0.00052   0.00000  -0.01216  -0.01121   1.86033
+   A10        1.94333  -0.00191   0.00000   0.00031   0.00031   1.94364
+   A11        1.91603  -0.00035   0.00000  -0.00082  -0.00082   1.91521
+   A12        1.94217   0.00224   0.00000   0.00272   0.00272   1.94489
+   A13        1.89125   0.00073   0.00000  -0.00104  -0.00104   1.89021
+   A14        1.88699  -0.00015   0.00000  -0.00290  -0.00290   1.88408
+   A15        1.88223  -0.00055   0.00000   0.00167   0.00167   1.88390
+   A16        1.88323  -0.00016   0.00000  -0.00126  -0.00126   1.88197
+    D1        2.53789  -0.00133   0.00000   0.09624   0.09620   2.63409
+    D2       -1.70651   0.00544   0.00000   0.18055   0.18030  -1.52621
+    D3        0.28745   0.00460   0.00000   0.16219   0.16227   0.44971
+    D4       -0.52360  -0.00792   0.00000   0.00000   0.00000  -0.52360
+    D5        1.51519  -0.00115   0.00000   0.08431   0.08411   1.59929
+    D6       -2.77404  -0.00199   0.00000   0.06595   0.06607  -2.70797
+    D7        3.11740   0.00320   0.00000   0.04898   0.04919  -3.11659
+    D8        0.05310  -0.00311   0.00000  -0.04349  -0.04370   0.00940
+    D9        1.04100   0.00126   0.00000   0.02800   0.02839   1.06939
+   D10        3.13533   0.00072   0.00000   0.02635   0.02675  -3.12111
+   D11       -1.06552   0.00122   0.00000   0.02962   0.03002  -1.03551
+   D12       -1.00433  -0.00048   0.00000  -0.01478  -0.01554  -1.01987
+   D13        1.09000  -0.00102   0.00000  -0.01642  -0.01718   1.07282
+   D14       -3.11085  -0.00052   0.00000  -0.01315  -0.01391  -3.12476
+   D15       -3.07199  -0.00004   0.00000  -0.00935  -0.00898  -3.08097
+   D16       -0.97766  -0.00058   0.00000  -0.01099  -0.01063  -0.98829
+   D17        1.10468  -0.00007   0.00000  -0.00773  -0.00736   1.09732
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004870     0.000450     NO
+ RMS     Force            0.001721     0.000300     NO
+ Maximum Displacement     0.155635     0.001800     NO
+ RMS     Displacement     0.042086     0.001200     NO
+ Predicted change in Energy=-1.474637D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.032745    0.335593    0.588598
+      2          6           0       -1.477024    0.352935    0.574265
+      3          6           0       -2.120735    0.879981   -0.707287
+      4          8           0        0.699800    0.445597    1.565816
+      5          8           0        0.572250    0.162976   -0.616118
+      6          1           0       -1.790467   -0.675027    0.743370
+      7          1           0       -1.784535    0.916813    1.444874
+      8          1           0       -1.853636    0.271464   -1.561842
+      9          1           0       -3.200060    0.869460   -0.605898
+     10          1           0       -1.814596    1.899538   -0.914230
+     11          1           0        1.518758    0.142370   -0.511548
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509937   0.000000
+     3  C    2.571605   1.527912   0.000000
+     4  O    1.188283   2.393809   3.648438   0.000000
+     5  O    1.331242   2.377524   2.788293   2.203855   0.000000
+     6  H    2.090313   1.087910   2.152099   2.851954   2.851822
+     7  H    2.091299   1.081888   2.178573   2.531520   3.220310
+     8  H    2.861282   2.170582   1.082543   4.041361   2.605971
+     9  H    3.487529   2.151379   1.084128   4.483849   3.837910
+    10  H    2.849050   2.172914   1.084455   3.819261   2.966742
+    11  H    1.859003   3.193437   3.718641   2.253459   0.952489
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.739569   0.000000
+     8  H    2.492757   3.075970   0.000000
+     9  H    2.488557   2.492311   1.756214   0.000000
+    10  H    3.062125   2.555782   1.752584   1.753751   0.000000
+    11  H    3.632344   3.916515   3.534519   4.775438   3.789596
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.648008   -0.109757    0.023639
+      2          6           0        0.721384   -0.707328    0.241774
+      3          6           0        1.900285    0.166516   -0.183789
+      4          8           0       -1.633863   -0.739515   -0.184953
+      5          8           0       -0.665582    1.218875    0.105074
+      6          1           0        0.790273   -0.918746    1.306718
+      7          1           0        0.721542   -1.663884   -0.263678
+      8          1           0        1.923715    1.095124    0.372121
+      9          1           0        2.830345   -0.360994   -0.004746
+     10          1           0        1.852286    0.410076   -1.239449
+     11          1           0       -1.564572    1.506953   -0.021671
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7816885           3.9455469           2.9874551
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9983483876 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.62D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999983   -0.005225    0.002082   -0.001616 Ang=  -0.67 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844247441     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000170961    0.002932644   -0.000886955
+      2        6           0.000413128   -0.002939022   -0.000213201
+      3        6           0.000579591    0.000888288    0.000063317
+      4        8          -0.000369219   -0.000575886    0.000252516
+      5        8          -0.000202142   -0.001184298    0.000189894
+      6        1           0.000071757    0.000131423    0.000398120
+      7        1          -0.000401195    0.000424485   -0.000153792
+      8        1          -0.000009077    0.000065648    0.000257253
+      9        1          -0.000192520    0.000048896    0.000086523
+     10        1          -0.000011351    0.000184853    0.000041910
+     11        1          -0.000049934    0.000022968   -0.000035587
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002939022 RMS     0.000818611
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001307679 RMS     0.000393342
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.47D-03 R= 9.80D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2720D-01
+ Trust test= 9.80D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00295   0.02227   0.02325   0.04683   0.05380
+     Eigenvalues ---    0.06110   0.06214   0.10078   0.11805   0.15187
+     Eigenvalues ---    0.17316   0.17755   0.18554   0.23615   0.24172
+     Eigenvalues ---    0.30068   0.34742   0.38278   0.40211   0.42133
+     Eigenvalues ---    0.42816   0.44763   0.46251   0.53452   0.56627
+     Eigenvalues ---    1.082221000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.22731934D-05 EMin= 2.95490653D-03
+ Quartic linear search produced a step of  0.08766.
+ Iteration  1 RMS(Cart)=  0.00427538 RMS(Int)=  0.00005462
+ Iteration  2 RMS(Cart)=  0.00001992 RMS(Int)=  0.00005250
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005250
+ Iteration  1 RMS(Cart)=  0.00000225 RMS(Int)=  0.00000188
+ Iteration  2 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000210
+ Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000238
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85337  -0.00047   0.00024  -0.00131  -0.00107   2.85230
+    R2        2.24553  -0.00005   0.00002  -0.00005  -0.00003   2.24550
+    R3        2.51568  -0.00009  -0.00019  -0.00035  -0.00054   2.51514
+    R4        2.88734  -0.00012  -0.00026   0.00034   0.00008   2.88741
+    R5        2.05585  -0.00008   0.00006  -0.00063  -0.00057   2.05529
+    R6        2.04447   0.00021   0.00002   0.00074   0.00075   2.04523
+    R7        2.04571  -0.00024   0.00005  -0.00076  -0.00071   2.04500
+    R8        2.04871   0.00020  -0.00004   0.00068   0.00064   2.04935
+    R9        2.04932   0.00016  -0.00010   0.00051   0.00042   2.04974
+   R10        1.79994  -0.00005   0.00002  -0.00012  -0.00011   1.79984
+    A1        2.17492  -0.00040  -0.00057  -0.00092  -0.00162   2.17330
+    A2        1.98026  -0.00010   0.00076  -0.00058   0.00005   1.98031
+    A3        2.12789   0.00049   0.00005   0.00149   0.00141   2.12929
+    A4        2.01881  -0.00081   0.00161  -0.00481  -0.00328   2.01553
+    A5        1.85017   0.00013  -0.00087   0.00259   0.00158   1.85175
+    A6        1.85725   0.00062  -0.00017   0.00216   0.00195   1.85919
+    A7        1.91233   0.00091   0.00558   0.00088   0.00647   1.91880
+    A8        1.95565  -0.00066  -0.00517  -0.00112  -0.00625   1.94941
+    A9        1.86033  -0.00012  -0.00098   0.00089  -0.00000   1.86032
+   A10        1.94364  -0.00012   0.00003   0.00063   0.00066   1.94430
+   A11        1.91521  -0.00005  -0.00007   0.00026   0.00019   1.91540
+   A12        1.94489  -0.00001   0.00024  -0.00187  -0.00163   1.94326
+   A13        1.89021   0.00010  -0.00009   0.00070   0.00060   1.89081
+   A14        1.88408   0.00010  -0.00025   0.00113   0.00087   1.88496
+   A15        1.88390  -0.00001   0.00015  -0.00082  -0.00068   1.88323
+   A16        1.88197   0.00005  -0.00011   0.00066   0.00055   1.88252
+    D1        2.63409  -0.00034   0.00843   0.00085   0.00928   2.64337
+    D2       -1.52621   0.00040   0.01581   0.00086   0.01664  -1.50957
+    D3        0.44971   0.00059   0.01422   0.00396   0.01819   0.46791
+    D4       -0.52360  -0.00131   0.00000   0.00000   0.00000  -0.52360
+    D5        1.59929  -0.00056   0.00737   0.00001   0.00736   1.60665
+    D6       -2.70797  -0.00037   0.00579   0.00311   0.00892  -2.69905
+    D7       -3.11659   0.00045   0.00431  -0.00080   0.00354  -3.11305
+    D8        0.00940  -0.00049  -0.00383  -0.00165  -0.00551   0.00389
+    D9        1.06939   0.00022   0.00249   0.00015   0.00267   1.07206
+   D10       -3.12111   0.00023   0.00234   0.00160   0.00397  -3.11714
+   D11       -1.03551   0.00018   0.00263  -0.00044   0.00222  -1.03329
+   D12       -1.01987  -0.00008  -0.00136  -0.00061  -0.00204  -1.02191
+   D13        1.07282  -0.00007  -0.00151   0.00084  -0.00074   1.07208
+   D14       -3.12476  -0.00012  -0.00122  -0.00120  -0.00249  -3.12725
+   D15       -3.08097  -0.00012  -0.00079  -0.00159  -0.00234  -3.08331
+   D16       -0.98829  -0.00010  -0.00093  -0.00015  -0.00104  -0.98932
+   D17        1.09732  -0.00015  -0.00064  -0.00219  -0.00279   1.09453
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000817     0.000450     NO
+ RMS     Force            0.000252     0.000300     YES
+ Maximum Displacement     0.013722     0.001800     NO
+ RMS     Displacement     0.004279     0.001200     NO
+ Predicted change in Energy=-1.531521D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031994    0.337172    0.587530
+      2          6           0       -1.477261    0.350860    0.574851
+      3          6           0       -2.119102    0.878512   -0.707437
+      4          8           0        0.698143    0.438864    1.566247
+      5          8           0        0.570553    0.167198   -0.617669
+      6          1           0       -1.789642   -0.675988    0.750631
+      7          1           0       -1.787214    0.920728    1.441180
+      8          1           0       -1.852241    0.270288   -1.561801
+      9          1           0       -3.198863    0.870443   -0.606835
+     10          1           0       -1.810972    1.898089   -0.912473
+     11          1           0        1.517105    0.145535   -0.514225
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509371   0.000000
+     3  C    2.568503   1.527953   0.000000
+     4  O    1.188268   2.392278   3.646889   0.000000
+     5  O    1.330955   2.376843   2.783572   2.204443   0.000000
+     6  H    2.090802   1.087611   2.156613   2.845557   2.855473
+     7  H    2.092553   1.082287   2.174509   2.534726   3.219586
+     8  H    2.859099   2.170803   1.082169   4.039501   2.602297
+     9  H    3.485589   2.151805   1.084467   4.482768   3.834472
+    10  H    2.843061   2.171961   1.084676   3.816942   2.958810
+    11  H    1.859070   3.192879   3.714376   2.255017   0.952434
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.739646   0.000000
+     8  H    2.499340   3.073304   0.000000
+     9  H    2.494007   2.487901   1.756570   0.000000
+    10  H    3.064677   2.548624   1.753017   1.753771   0.000000
+    11  H    3.634464   3.917021   3.530648   4.772256   3.782347
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.647235   -0.108906    0.020634
+      2          6           0        0.719951   -0.709416    0.240614
+      3          6           0        1.898417    0.166701   -0.181614
+      4          8           0       -1.634395   -0.738305   -0.182720
+      5          8           0       -0.662478    1.219284    0.105018
+      6          1           0        0.784561   -0.930958    1.303460
+      7          1           0        0.724505   -1.661366   -0.274280
+      8          1           0        1.922381    1.092727    0.377843
+      9          1           0        2.829060   -0.361817   -0.006568
+     10          1           0        1.848605    0.413670   -1.236624
+     11          1           0       -1.560919    1.509634   -0.020008
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7808469           3.9528636           2.9902806
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0500773086 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.63D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000850    0.000011    0.000414 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844262294     A.U. after   10 cycles
+            NFock= 10  Conv=0.41D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000032082    0.001151365    0.000053814
+      2        6          -0.000030007   -0.001095924   -0.000397260
+      3        6          -0.000044487    0.000604336    0.000268188
+      4        8           0.000067269    0.000024440    0.000015553
+      5        8          -0.000005141   -0.000693810    0.000074114
+      6        1           0.000002598    0.000035254   -0.000003980
+      7        1           0.000025919   -0.000004044    0.000007945
+      8        1          -0.000004417   -0.000005424   -0.000012460
+      9        1           0.000010427   -0.000003456   -0.000012329
+     10        1          -0.000007528   -0.000013271   -0.000000933
+     11        1           0.000017451    0.000000533    0.000007347
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001151365 RMS     0.000331379
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000696079 RMS     0.000164084
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.49D-05 DEPred=-1.53D-05 R= 9.70D-01
+ TightC=F SS=  1.41D+00  RLast= 3.22D-02 DXNew= 2.7941D+00 9.6490D-02
+ Trust test= 9.70D-01 RLast= 3.22D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00295   0.02177   0.02325   0.04695   0.05384
+     Eigenvalues ---    0.06108   0.06229   0.10102   0.11804   0.15196
+     Eigenvalues ---    0.17411   0.17767   0.18548   0.24111   0.24257
+     Eigenvalues ---    0.30068   0.34755   0.38261   0.40250   0.42198
+     Eigenvalues ---    0.42999   0.44806   0.46334   0.53466   0.56636
+     Eigenvalues ---    1.082531000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.20813121D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98382    0.01618
+ Iteration  1 RMS(Cart)=  0.00032289 RMS(Int)=  0.00000014
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000030
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85230   0.00004   0.00002   0.00007   0.00008   2.85238
+    R2        2.24550   0.00005   0.00000   0.00003   0.00003   2.24554
+    R3        2.51514   0.00002   0.00001   0.00006   0.00006   2.51520
+    R4        2.88741   0.00002  -0.00000  -0.00001  -0.00002   2.88740
+    R5        2.05529  -0.00003   0.00001  -0.00009  -0.00008   2.05521
+    R6        2.04523  -0.00000  -0.00001   0.00001   0.00000   2.04523
+    R7        2.04500   0.00001   0.00001   0.00004   0.00006   2.04506
+    R8        2.04935  -0.00001  -0.00001  -0.00003  -0.00004   2.04930
+    R9        2.04974  -0.00001  -0.00001  -0.00003  -0.00004   2.04970
+   R10        1.79984   0.00002   0.00000   0.00003   0.00003   1.79987
+    A1        2.17330   0.00005   0.00003   0.00015   0.00018   2.17347
+    A2        1.98031  -0.00001  -0.00000  -0.00006  -0.00006   1.98025
+    A3        2.12929  -0.00005  -0.00002  -0.00009  -0.00011   2.12918
+    A4        2.01553   0.00010   0.00005   0.00037   0.00043   2.01595
+    A5        1.85175  -0.00003  -0.00003  -0.00003  -0.00005   1.85170
+    A6        1.85919  -0.00004  -0.00003  -0.00028  -0.00031   1.85889
+    A7        1.91880   0.00024  -0.00010   0.00003  -0.00008   1.91872
+    A8        1.94941  -0.00027   0.00010  -0.00005   0.00005   1.94946
+    A9        1.86032   0.00001   0.00000  -0.00008  -0.00008   1.86024
+   A10        1.94430   0.00001  -0.00001   0.00003   0.00002   1.94432
+   A11        1.91540   0.00001  -0.00000   0.00000   0.00000   1.91540
+   A12        1.94326   0.00001   0.00003   0.00007   0.00009   1.94335
+   A13        1.89081  -0.00001  -0.00001  -0.00008  -0.00009   1.89072
+   A14        1.88496  -0.00000  -0.00001  -0.00003  -0.00004   1.88491
+   A15        1.88323  -0.00001   0.00001   0.00001   0.00002   1.88325
+   A16        1.88252  -0.00001  -0.00001  -0.00006  -0.00006   1.88245
+    D1        2.64337  -0.00030  -0.00015  -0.00015  -0.00030   2.64306
+    D2       -1.50957   0.00005  -0.00027   0.00010  -0.00017  -1.50974
+    D3        0.46791   0.00002  -0.00029  -0.00013  -0.00042   0.46749
+    D4       -0.52360  -0.00070  -0.00000   0.00000  -0.00000  -0.52360
+    D5        1.60665  -0.00035  -0.00012   0.00025   0.00013   1.60679
+    D6       -2.69905  -0.00038  -0.00014   0.00003  -0.00012  -2.69917
+    D7       -3.11305   0.00019  -0.00006  -0.00011  -0.00016  -3.11322
+    D8        0.00389  -0.00019   0.00009   0.00005   0.00013   0.00403
+    D9        1.07206   0.00014  -0.00004  -0.00026  -0.00030   1.07175
+   D10       -3.11714   0.00013  -0.00006  -0.00034  -0.00041  -3.11755
+   D11       -1.03329   0.00014  -0.00004  -0.00028  -0.00032  -1.03361
+   D12       -1.02191  -0.00007   0.00003  -0.00050  -0.00047  -1.02238
+   D13        1.07208  -0.00008   0.00001  -0.00059  -0.00058   1.07150
+   D14       -3.12725  -0.00007   0.00004  -0.00053  -0.00049  -3.12774
+   D15       -3.08331  -0.00006   0.00004  -0.00039  -0.00035  -3.08366
+   D16       -0.98932  -0.00007   0.00002  -0.00047  -0.00046  -0.98978
+   D17        1.09453  -0.00007   0.00005  -0.00041  -0.00037   1.09416
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000101     0.000450     YES
+ RMS     Force            0.000027     0.000300     YES
+ Maximum Displacement     0.001093     0.001800     YES
+ RMS     Displacement     0.000323     0.001200     YES
+ Predicted change in Energy=-6.234898D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5094         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1883         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.331          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.528          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0876         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0823         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0822         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0847         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.5207         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.4633         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              121.9995         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              115.4812         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.0976         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.524          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.9393         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.6928         -DE/DX =   -0.0003              !
+ ! A9    A(6,2,7)              106.5886         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4001         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7443         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.3407         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3357         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.0002         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9009         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8604         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            151.4537         -DE/DX =   -0.0003              !
+ ! D2    D(4,1,2,6)            -86.492          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             26.8092         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -29.9998         -DE/DX =   -0.0007              !
+ ! D5    D(5,1,2,6)             92.0544         -DE/DX =   -0.0004              !
+ ! D6    D(5,1,2,7)           -154.6443         -DE/DX =   -0.0004              !
+ ! D7    D(2,1,5,11)          -178.3648         -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.2231         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             61.4243         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.5991         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.203          -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -58.5509         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             61.4256         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.1783         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -176.6607         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -56.6841         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            62.712          -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02411434 RMS(Int)=  0.02010733
+ Iteration  2 RMS(Cart)=  0.00054873 RMS(Int)=  0.02010315
+ Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.02010315
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02010315
+ Iteration  1 RMS(Cart)=  0.01371985 RMS(Int)=  0.01147205
+ Iteration  2 RMS(Cart)=  0.00782548 RMS(Int)=  0.01279713
+ Iteration  3 RMS(Cart)=  0.00446519 RMS(Int)=  0.01452809
+ Iteration  4 RMS(Cart)=  0.00254855 RMS(Int)=  0.01573249
+ Iteration  5 RMS(Cart)=  0.00145488 RMS(Int)=  0.01647423
+ Iteration  6 RMS(Cart)=  0.00083063 RMS(Int)=  0.01691285
+ Iteration  7 RMS(Cart)=  0.00047426 RMS(Int)=  0.01716782
+ Iteration  8 RMS(Cart)=  0.00027080 RMS(Int)=  0.01731481
+ Iteration  9 RMS(Cart)=  0.00015463 RMS(Int)=  0.01739919
+ Iteration 10 RMS(Cart)=  0.00008829 RMS(Int)=  0.01744751
+ Iteration 11 RMS(Cart)=  0.00005042 RMS(Int)=  0.01747515
+ Iteration 12 RMS(Cart)=  0.00002879 RMS(Int)=  0.01749095
+ Iteration 13 RMS(Cart)=  0.00001644 RMS(Int)=  0.01749997
+ Iteration 14 RMS(Cart)=  0.00000939 RMS(Int)=  0.01750513
+ Iteration 15 RMS(Cart)=  0.00000536 RMS(Int)=  0.01750807
+ Iteration 16 RMS(Cart)=  0.00000306 RMS(Int)=  0.01750975
+ Iteration 17 RMS(Cart)=  0.00000175 RMS(Int)=  0.01751071
+ Iteration 18 RMS(Cart)=  0.00000100 RMS(Int)=  0.01751126
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026395    0.295490    0.596525
+      2          6           0       -1.480949    0.377110    0.593835
+      3          6           0       -2.108252    0.861362   -0.712627
+      4          8           0        0.702756    0.352224    1.571991
+      5          8           0        0.555149    0.245641   -0.624451
+      6          1           0       -1.840060   -0.638608    0.743589
+      7          1           0       -1.756550    0.937646    1.477765
+      8          1           0       -1.849638    0.212374   -1.539254
+      9          1           0       -3.188332    0.877365   -0.616481
+     10          1           0       -1.780580    1.865505   -0.959644
+     11          1           0        1.502560    0.215591   -0.531247
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509554   0.000000
+     3  C    2.567256   1.528022   0.000000
+     4  O    1.188367   2.392900   3.657931   0.000000
+     5  O    1.331483   2.376384   2.735067   2.203974   0.000000
+     6  H    2.092324   1.087690   2.107700   2.852001   2.896628
+     7  H    2.089938   1.082353   2.219759   2.529778   3.200334
+     8  H    2.843933   2.170977   1.082303   4.026675   2.573125
+     9  H    3.484886   2.151808   1.084469   4.495080   3.796418
+    10  H    2.855130   2.172188   1.084753   3.855665   2.862158
+    11  H    1.859386   3.192683   3.672584   2.254322   0.952458
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740851   0.000000
+     8  H    2.436315   3.104366   0.000000
+     9  H    2.442499   2.537617   1.756652   0.000000
+    10  H    3.029046   2.608154   1.753157   1.753838   0.000000
+    11  H    3.678039   3.896061   3.500474   4.738109   3.699290
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.653224   -0.108258    0.046339
+      2          6           0        0.708609   -0.746515    0.175920
+      3          6           0        1.892086    0.163740   -0.149147
+      4          8           0       -1.661132   -0.705214   -0.153617
+      5          8           0       -0.619051    1.222256    0.083933
+      6          1           0        0.816678   -1.020955    1.222856
+      7          1           0        0.665471   -1.671246   -0.384882
+      8          1           0        1.913198    1.030559    0.498586
+      9          1           0        2.820287   -0.381830   -0.019267
+     10          1           0        1.851432    0.513058   -1.175312
+     11          1           0       -1.510435    1.540279   -0.023177
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8873129           3.9825595           2.9880837
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.2604290046 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999907   -0.011044   -0.001490    0.007820 Ang=  -1.56 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522959.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842560544     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001082660    0.018115632   -0.001790251
+      2        6           0.000000983   -0.016813497   -0.004861902
+      3        6          -0.000262903    0.009245080    0.002821841
+      4        8          -0.000436264   -0.006194860    0.000764863
+      5        8           0.000675153   -0.005866935    0.000658452
+      6        1           0.001506076   -0.000889977    0.005597348
+      7        1          -0.002355537    0.002728909   -0.003467771
+      8        1           0.000430608   -0.000253991    0.001186037
+      9        1          -0.000053250   -0.000063587    0.000156364
+     10        1          -0.000589259   -0.000029928   -0.001125039
+     11        1           0.000001735    0.000023154    0.000060058
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018115632 RMS     0.005133278
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007644644 RMS     0.002432929
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00295   0.02171   0.02324   0.04681   0.05399
+     Eigenvalues ---    0.06107   0.06230   0.10104   0.11817   0.15195
+     Eigenvalues ---    0.17401   0.17753   0.18579   0.24067   0.24243
+     Eigenvalues ---    0.30057   0.34752   0.38258   0.40248   0.42196
+     Eigenvalues ---    0.42994   0.44803   0.46317   0.53461   0.56636
+     Eigenvalues ---    1.082501000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.65676019D-03 EMin= 2.95469763D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04057753 RMS(Int)=  0.00166046
+ Iteration  2 RMS(Cart)=  0.00192092 RMS(Int)=  0.00054124
+ Iteration  3 RMS(Cart)=  0.00000249 RMS(Int)=  0.00054123
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054123
+ Iteration  1 RMS(Cart)=  0.00001394 RMS(Int)=  0.00001198
+ Iteration  2 RMS(Cart)=  0.00000796 RMS(Int)=  0.00001337
+ Iteration  3 RMS(Cart)=  0.00000455 RMS(Int)=  0.00001518
+ Iteration  4 RMS(Cart)=  0.00000260 RMS(Int)=  0.00001644
+ Iteration  5 RMS(Cart)=  0.00000148 RMS(Int)=  0.00001721
+ Iteration  6 RMS(Cart)=  0.00000085 RMS(Int)=  0.00001767
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85264   0.00099   0.00000   0.00220   0.00220   2.85484
+    R2        2.24569   0.00008   0.00000   0.00036   0.00036   2.24605
+    R3        2.51614  -0.00017   0.00000  -0.00189  -0.00189   2.51425
+    R4        2.88754   0.00042   0.00000  -0.00258  -0.00258   2.88496
+    R5        2.05544   0.00110   0.00000  -0.00047  -0.00047   2.05497
+    R6        2.04535  -0.00082   0.00000   0.00083   0.00083   2.04618
+    R7        2.04526  -0.00065   0.00000   0.00044   0.00044   2.04569
+    R8        2.04935   0.00007   0.00000  -0.00014  -0.00014   2.04921
+    R9        2.04989   0.00005   0.00000  -0.00094  -0.00094   2.04895
+   R10        1.79989   0.00001   0.00000   0.00021   0.00021   1.80010
+    A1        2.17390  -0.00128   0.00000  -0.00392  -0.00521   2.16869
+    A2        1.97896   0.00230   0.00000   0.00803   0.00674   1.98570
+    A3        2.12761  -0.00057   0.00000   0.00238   0.00109   2.12870
+    A4        2.01373   0.00164   0.00000   0.01627   0.01534   2.02907
+    A5        1.85349  -0.00265   0.00000  -0.00824  -0.00982   1.84367
+    A6        1.85543   0.00222   0.00000   0.00016  -0.00028   1.85515
+    A7        1.85263   0.00602   0.00000   0.06559   0.06557   1.91820
+    A8        2.01484  -0.00668   0.00000  -0.06091  -0.06047   1.95437
+    A9        1.86200  -0.00051   0.00000  -0.01091  -0.00989   1.85211
+   A10        1.94431  -0.00198   0.00000  -0.00001  -0.00001   1.94431
+   A11        1.91532  -0.00026   0.00000  -0.00015  -0.00016   1.91516
+   A12        1.94341   0.00224   0.00000   0.00207   0.00207   1.94548
+   A13        1.89077   0.00070   0.00000  -0.00122  -0.00122   1.88955
+   A14        1.88491  -0.00012   0.00000  -0.00194  -0.00194   1.88297
+   A15        1.88323  -0.00056   0.00000   0.00119   0.00119   1.88442
+   A16        1.88227  -0.00011   0.00000  -0.00088  -0.00088   1.88139
+    D1        2.71447  -0.00128   0.00000   0.09329   0.09325   2.80772
+    D2       -1.52180   0.00534   0.00000   0.17865   0.17840  -1.34340
+    D3        0.45669   0.00456   0.00000   0.16271   0.16281   0.61950
+    D4       -0.34907  -0.00764   0.00000   0.00000   0.00001  -0.34906
+    D5        1.69785  -0.00103   0.00000   0.08536   0.08516   1.78300
+    D6       -2.60685  -0.00180   0.00000   0.06942   0.06957  -2.53727
+    D7        3.11994   0.00305   0.00000   0.04433   0.04451  -3.11874
+    D8        0.05407  -0.00309   0.00000  -0.04583  -0.04601   0.00806
+    D9        1.03970   0.00127   0.00000   0.02350   0.02383   1.06353
+   D10        3.13359   0.00070   0.00000   0.02187   0.02220  -3.12739
+   D11       -1.06569   0.00125   0.00000   0.02456   0.02489  -1.04080
+   D12       -1.00770  -0.00047   0.00000  -0.02034  -0.02111  -1.02880
+   D13        1.08619  -0.00104   0.00000  -0.02197  -0.02274   1.06346
+   D14       -3.11309  -0.00050   0.00000  -0.01928  -0.02004  -3.13314
+   D15       -3.06636  -0.00012   0.00000  -0.01676  -0.01633  -3.08269
+   D16       -0.97248  -0.00069   0.00000  -0.01839  -0.01796  -0.99043
+   D17        1.11143  -0.00015   0.00000  -0.01570  -0.01527   1.09616
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004798     0.000450     NO
+ RMS     Force            0.001678     0.000300     NO
+ Maximum Displacement     0.154147     0.001800     NO
+ RMS     Displacement     0.040206     0.001200     NO
+ Predicted change in Energy=-1.456169D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.032847    0.308567    0.590859
+      2          6           0       -1.476565    0.369941    0.577595
+      3          6           0       -2.121247    0.859792   -0.716665
+      4          8           0        0.692239    0.270653    1.579005
+      5          8           0        0.579190    0.281608   -0.621974
+      6          1           0       -1.812901   -0.640077    0.799558
+      7          1           0       -1.763416    0.975959    1.427829
+      8          1           0       -1.875625    0.213413   -1.549579
+      9          1           0       -3.199792    0.875574   -0.605286
+     10          1           0       -1.796084    1.863432   -0.966844
+     11          1           0        1.523852    0.222840   -0.514498
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510718   0.000000
+     3  C    2.579455   1.526656   0.000000
+     4  O    1.188557   2.390897   3.678707   0.000000
+     5  O    1.330481   2.381784   2.763263   2.203907   0.000000
+     6  H    2.085730   1.087441   2.154906   2.777173   2.931272
+     7  H    2.091051   1.082792   2.177244   2.559404   3.189297
+     8  H    2.869285   2.169935   1.082535   4.047869   2.625114
+     9  H    3.493167   2.150438   1.084395   4.503882   3.825412
+    10  H    2.861649   2.172072   1.084257   3.900005   2.874548
+    11  H    1.858026   3.196374   3.705850   2.253136   0.952571
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734574   0.000000
+     8  H    2.500165   3.075553   0.000000
+     9  H    2.488825   2.491347   1.756008   0.000000
+    10  H    3.063987   2.554043   1.751704   1.754133   0.000000
+    11  H    3.688535   3.891780   3.553580   4.769394   3.730701
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.652508   -0.104367    0.013774
+      2          6           0        0.711450   -0.737577    0.158458
+      3          6           0        1.909044    0.166416   -0.123042
+      4          8           0       -1.662413   -0.715384   -0.125567
+      5          8           0       -0.635937    1.224646    0.074035
+      6          1           0        0.757077   -1.104846    1.180984
+      7          1           0        0.707930   -1.614879   -0.476181
+      8          1           0        1.935669    1.009504    0.555466
+      9          1           0        2.828438   -0.395847   -0.002669
+     10          1           0        1.884220    0.554244   -1.135261
+     11          1           0       -1.534448    1.530894   -0.005219
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9345672           3.9474844           2.9592577
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0039920429 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.58D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999983   -0.005274    0.001816   -0.001631 Ang=  -0.67 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522930.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843979282     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000335731    0.002649934   -0.000583926
+      2        6           0.000281396   -0.002913159    0.000113314
+      3        6           0.000494361    0.001097945    0.000103163
+      4        8          -0.000491837   -0.000439903   -0.000047546
+      5        8          -0.000067253   -0.000993451    0.000125630
+      6        1          -0.000182814    0.000094266    0.000366293
+      7        1          -0.000274638    0.000417962   -0.000243550
+      8        1           0.000024744    0.000002651    0.000101097
+      9        1          -0.000071789   -0.000014519    0.000112319
+     10        1           0.000005463    0.000057984    0.000005668
+     11        1          -0.000053364    0.000040290   -0.000052463
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002913159 RMS     0.000768414
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001130979 RMS     0.000360849
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.46D-03 R= 9.74D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2744D-01
+ Trust test= 9.74D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00296   0.02204   0.02327   0.04749   0.05384
+     Eigenvalues ---    0.06107   0.06223   0.10145   0.11794   0.15194
+     Eigenvalues ---    0.17441   0.17745   0.18540   0.24069   0.24261
+     Eigenvalues ---    0.30066   0.34765   0.38267   0.40244   0.42213
+     Eigenvalues ---    0.43028   0.44819   0.46377   0.53458   0.56637
+     Eigenvalues ---    1.082551000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.52184041D-05 EMin= 2.95650692D-03
+ Quartic linear search produced a step of  0.07719.
+ Iteration  1 RMS(Cart)=  0.00477807 RMS(Int)=  0.00004808
+ Iteration  2 RMS(Cart)=  0.00002067 RMS(Int)=  0.00004561
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004561
+ Iteration  1 RMS(Cart)=  0.00000204 RMS(Int)=  0.00000175
+ Iteration  2 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000195
+ Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000222
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85484  -0.00033   0.00017  -0.00096  -0.00079   2.85406
+    R2        2.24605  -0.00030   0.00003  -0.00018  -0.00015   2.24589
+    R3        2.51425  -0.00010  -0.00015  -0.00041  -0.00056   2.51369
+    R4        2.88496  -0.00010  -0.00020   0.00067   0.00047   2.88543
+    R5        2.05497   0.00004  -0.00004  -0.00041  -0.00044   2.05452
+    R6        2.04618   0.00012   0.00006   0.00044   0.00050   2.04668
+    R7        2.04569  -0.00007   0.00003  -0.00036  -0.00033   2.04537
+    R8        2.04921   0.00008  -0.00001   0.00038   0.00037   2.04958
+    R9        2.04895   0.00005  -0.00007   0.00022   0.00015   2.04910
+   R10        1.80010  -0.00006   0.00002  -0.00013  -0.00011   1.79999
+    A1        2.16869  -0.00049  -0.00040  -0.00175  -0.00226   2.16643
+    A2        1.98570   0.00014   0.00052   0.00079   0.00121   1.98690
+    A3        2.12870   0.00034   0.00008   0.00098   0.00095   2.12965
+    A4        2.02907  -0.00094   0.00118  -0.00523  -0.00414   2.02493
+    A5        1.84367   0.00039  -0.00076   0.00542   0.00454   1.84821
+    A6        1.85515   0.00055  -0.00002   0.00077   0.00068   1.85583
+    A7        1.91820   0.00075   0.00506   0.00084   0.00592   1.92411
+    A8        1.95437  -0.00054  -0.00467  -0.00186  -0.00651   1.94787
+    A9        1.85211  -0.00012  -0.00076   0.00091   0.00023   1.85235
+   A10        1.94431  -0.00008  -0.00000   0.00073   0.00073   1.94504
+   A11        1.91516  -0.00014  -0.00001  -0.00025  -0.00026   1.91490
+   A12        1.94548   0.00003   0.00016  -0.00147  -0.00131   1.94418
+   A13        1.88955   0.00010  -0.00009   0.00051   0.00042   1.88997
+   A14        1.88297   0.00005  -0.00015   0.00070   0.00055   1.88352
+   A15        1.88442   0.00005   0.00009  -0.00020  -0.00011   1.88431
+   A16        1.88139   0.00008  -0.00007   0.00048   0.00041   1.88180
+    D1        2.80772  -0.00037   0.00720  -0.00125   0.00594   2.81365
+    D2       -1.34340   0.00028   0.01377   0.00059   0.01434  -1.32907
+    D3        0.61950   0.00055   0.01257   0.00428   0.01686   0.63636
+    D4       -0.34906  -0.00113   0.00000   0.00000  -0.00000  -0.34906
+    D5        1.78300  -0.00048   0.00657   0.00184   0.00840   1.79140
+    D6       -2.53727  -0.00021   0.00537   0.00554   0.01092  -2.52635
+    D7       -3.11874   0.00034   0.00344  -0.00207   0.00139  -3.11735
+    D8        0.00806  -0.00041  -0.00355  -0.00087  -0.00444   0.00362
+    D9        1.06353   0.00030   0.00184   0.00405   0.00591   1.06944
+   D10       -3.12739   0.00029   0.00171   0.00500   0.00673  -3.12067
+   D11       -1.04080   0.00028   0.00192   0.00366   0.00560  -1.03521
+   D12       -1.02880  -0.00013  -0.00163  -0.00007  -0.00177  -1.03057
+   D13        1.06346  -0.00014  -0.00175   0.00087  -0.00095   1.06251
+   D14       -3.13314  -0.00016  -0.00155  -0.00047  -0.00208  -3.13521
+   D15       -3.08269  -0.00013  -0.00126  -0.00060  -0.00181  -3.08450
+   D16       -0.99043  -0.00015  -0.00139   0.00035  -0.00099  -0.99143
+   D17        1.09616  -0.00016  -0.00118  -0.00099  -0.00212   1.09403
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000941     0.000450     NO
+ RMS     Force            0.000250     0.000300     YES
+ Maximum Displacement     0.013775     0.001800     NO
+ RMS     Displacement     0.004780     0.001200     NO
+ Predicted change in Energy=-1.481137D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031965    0.309134    0.589508
+      2          6           0       -1.477211    0.366383    0.578456
+      3          6           0       -2.119403    0.858136   -0.716613
+      4          8           0        0.690326    0.265072    1.577987
+      5          8           0        0.578046    0.286306   -0.623204
+      6          1           0       -1.815087   -0.641433    0.806847
+      7          1           0       -1.764929    0.979073    1.423940
+      8          1           0       -1.876117    0.211075   -1.549457
+      9          1           0       -3.198075    0.878624   -0.605339
+     10          1           0       -1.789810    1.860686   -0.965703
+     11          1           0        1.522795    0.228644   -0.516421
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510302   0.000000
+     3  C    2.575993   1.526904   0.000000
+     4  O    1.188475   2.389047   3.675798   0.000000
+     5  O    1.330186   2.382117   2.758976   2.204155   0.000000
+     6  H    2.088639   1.087205   2.159224   2.773717   2.938168
+     7  H    2.091393   1.083058   2.173072   2.561602   3.187515
+     8  H    2.868024   2.170544   1.082361   4.046042   2.624218
+     9  H    3.490721   2.150612   1.084590   4.501447   3.822336
+    10  H    2.853920   2.171425   1.084336   3.894537   2.864039
+    11  H    1.857992   3.196524   3.701614   2.254081   0.952512
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734750   0.000000
+     8  H    2.506525   3.072991   0.000000
+     9  H    2.493492   2.486357   1.756289   0.000000
+    10  H    3.066459   2.547205   1.751980   1.754286   0.000000
+    11  H    3.694528   3.890665   3.552475   4.766235   3.720050
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651591   -0.103649    0.012046
+      2          6           0        0.710450   -0.739693    0.158010
+      3          6           0        1.906643    0.167213   -0.121415
+      4          8           0       -1.661764   -0.714808   -0.124000
+      5          8           0       -0.633998    1.224971    0.074129
+      6          1           0        0.754871   -1.117888    1.176347
+      7          1           0        0.710757   -1.610087   -0.486528
+      8          1           0        1.935213    1.006208    0.561794
+      9          1           0        2.826847   -0.395541   -0.007980
+     10          1           0        1.877465    0.560400   -1.131532
+     11          1           0       -1.532061    1.532388   -0.004971
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9266212           3.9558874           2.9627425
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0548576677 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000953   -0.000064    0.000149 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843993753     A.U. after   10 cycles
+            NFock= 10  Conv=0.97D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000051541    0.000996719    0.000211030
+      2        6          -0.000095258   -0.000986947   -0.000420970
+      3        6          -0.000051089    0.000608461    0.000289673
+      4        8           0.000072052    0.000010653   -0.000015459
+      5        8          -0.000039633   -0.000598386    0.000008370
+      6        1          -0.000009852    0.000021722   -0.000011360
+      7        1           0.000034015    0.000038321    0.000007706
+      8        1           0.000018049   -0.000028229   -0.000048849
+      9        1           0.000022510   -0.000026039   -0.000013424
+     10        1          -0.000005810   -0.000049045   -0.000003863
+     11        1           0.000003475    0.000012769   -0.000002854
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000996719 RMS     0.000303209
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000585952 RMS     0.000140762
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.45D-05 DEPred=-1.48D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 3.15D-02 DXNew= 2.7941D+00 9.4538D-02
+ Trust test= 9.77D-01 RLast= 3.15D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00296   0.02114   0.02337   0.04731   0.05383
+     Eigenvalues ---    0.06105   0.06243   0.10147   0.11787   0.15205
+     Eigenvalues ---    0.17502   0.17819   0.18515   0.24172   0.25151
+     Eigenvalues ---    0.30088   0.34738   0.38264   0.40268   0.42215
+     Eigenvalues ---    0.43280   0.44838   0.46461   0.53529   0.56634
+     Eigenvalues ---    1.083081000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.78305028D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99795    0.00205
+ Iteration  1 RMS(Cart)=  0.00064069 RMS(Int)=  0.00000032
+ Iteration  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000029
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85406   0.00007   0.00000   0.00019   0.00019   2.85425
+    R2        2.24589   0.00003   0.00000  -0.00000  -0.00000   2.24589
+    R3        2.51369  -0.00001   0.00000   0.00004   0.00004   2.51373
+    R4        2.88543  -0.00002  -0.00000  -0.00011  -0.00011   2.88532
+    R5        2.05452  -0.00002   0.00000  -0.00008  -0.00008   2.05444
+    R6        2.04668   0.00002  -0.00000   0.00008   0.00008   2.04676
+    R7        2.04537   0.00006   0.00000   0.00017   0.00017   2.04553
+    R8        2.04958  -0.00002  -0.00000  -0.00006  -0.00006   2.04951
+    R9        2.04910  -0.00005  -0.00000  -0.00011  -0.00011   2.04899
+   R10        1.79999   0.00000   0.00000  -0.00000  -0.00000   1.79999
+    A1        2.16643   0.00011   0.00000   0.00038   0.00039   2.16682
+    A2        1.98690  -0.00008  -0.00000  -0.00030  -0.00031   1.98660
+    A3        2.12965  -0.00004  -0.00000  -0.00008  -0.00008   2.12957
+    A4        2.02493   0.00010   0.00001   0.00037   0.00038   2.02531
+    A5        1.84821  -0.00002  -0.00001   0.00004   0.00003   1.84824
+    A6        1.85583  -0.00005  -0.00000  -0.00040  -0.00040   1.85543
+    A7        1.92411   0.00019  -0.00001   0.00005   0.00004   1.92415
+    A8        1.94787  -0.00024   0.00001  -0.00018  -0.00017   1.94770
+    A9        1.85235   0.00002  -0.00000   0.00010   0.00010   1.85245
+   A10        1.94504  -0.00000  -0.00000  -0.00002  -0.00002   1.94502
+   A11        1.91490   0.00000   0.00000   0.00002   0.00002   1.91492
+   A12        1.94418   0.00001   0.00000   0.00012   0.00012   1.94430
+   A13        1.88997  -0.00001  -0.00000  -0.00014  -0.00014   1.88983
+   A14        1.88352  -0.00001  -0.00000  -0.00017  -0.00017   1.88335
+   A15        1.88431   0.00001   0.00000   0.00019   0.00019   1.88450
+   A16        1.88180   0.00001  -0.00000   0.00005   0.00005   1.88185
+    D1        2.81365  -0.00026  -0.00001  -0.00019  -0.00020   2.81345
+    D2       -1.32907   0.00003  -0.00003   0.00014   0.00011  -1.32895
+    D3        0.63636   0.00003  -0.00003   0.00010   0.00007   0.63643
+    D4       -0.34906  -0.00059   0.00000   0.00000  -0.00000  -0.34906
+    D5        1.79140  -0.00030  -0.00002   0.00033   0.00031   1.79171
+    D6       -2.52635  -0.00030  -0.00002   0.00029   0.00027  -2.52608
+    D7       -3.11735   0.00015  -0.00000  -0.00054  -0.00054  -3.11789
+    D8        0.00362  -0.00017   0.00001  -0.00035  -0.00034   0.00328
+    D9        1.06944   0.00012  -0.00001  -0.00122  -0.00124   1.06821
+   D10       -3.12067   0.00011  -0.00001  -0.00140  -0.00141  -3.12208
+   D11       -1.03521   0.00013  -0.00001  -0.00108  -0.00109  -1.03630
+   D12       -1.03057  -0.00007   0.00000  -0.00158  -0.00157  -1.03214
+   D13        1.06251  -0.00008   0.00000  -0.00175  -0.00175   1.06077
+   D14       -3.13521  -0.00006   0.00000  -0.00143  -0.00143  -3.13664
+   D15       -3.08450  -0.00007   0.00000  -0.00162  -0.00162  -3.08612
+   D16       -0.99143  -0.00008   0.00000  -0.00179  -0.00179  -0.99322
+   D17        1.09403  -0.00006   0.00000  -0.00148  -0.00147   1.09256
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000113     0.000450     YES
+ RMS     Force            0.000035     0.000300     YES
+ Maximum Displacement     0.002082     0.001800     NO
+ RMS     Displacement     0.000641     0.001200     YES
+ Predicted change in Energy=-1.406675D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.032066    0.308870    0.589689
+      2          6           0       -1.477193    0.366496    0.578347
+      3          6           0       -2.119517    0.858251   -0.716588
+      4          8           0        0.690620    0.264889    1.578042
+      5          8           0        0.578010    0.285852   -0.623106
+      6          1           0       -1.815379   -0.641103    0.807041
+      7          1           0       -1.764507    0.979611    1.423712
+      8          1           0       -1.875405    0.211748   -1.549738
+      9          1           0       -3.198210    0.877522   -0.605635
+     10          1           0       -1.790777    1.861116   -0.965293
+     11          1           0        1.522792    0.228448   -0.516473
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510402   0.000000
+     3  C    2.576333   1.526846   0.000000
+     4  O    1.188473   2.389378   3.676176   0.000000
+     5  O    1.330209   2.381986   2.759173   2.204126   0.000000
+     6  H    2.088718   1.087164   2.159168   2.774039   2.938176
+     7  H    2.091211   1.083098   2.172934   2.561697   3.187185
+     8  H    2.867931   2.170545   1.082449   4.046025   2.623621
+     9  H    3.490967   2.150549   1.084556   4.501862   3.822332
+    10  H    2.854854   2.171416   1.084279   3.895359   2.865258
+    11  H    1.858043   3.196498   3.701772   2.254070   0.952512
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734815   0.000000
+     8  H    2.507063   3.072998   0.000000
+     9  H    2.492810   2.486801   1.756246   0.000000
+    10  H    3.066410   2.546583   1.751899   1.754331   0.000000
+    11  H    3.694752   3.890359   3.551853   4.766247   3.721127
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651728   -0.103740    0.012125
+      2          6           0        0.710540   -0.739552    0.158018
+      3          6           0        1.906844    0.167094   -0.121461
+      4          8           0       -1.662007   -0.714703   -0.123996
+      5          8           0       -0.633983    1.224903    0.074164
+      6          1           0        0.755034   -1.117948    1.176233
+      7          1           0        0.710649   -1.609779   -0.486811
+      8          1           0        1.934846    1.006868    0.560955
+      9          1           0        2.826983   -0.395410   -0.006589
+     10          1           0        1.878430    0.559379   -1.131889
+     11          1           0       -1.531955    1.532481   -0.005332
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9282112           3.9550146           2.9623982
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0503111750 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000044    0.000012    0.000017 Ang=   0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843993903     A.U. after    7 cycles
+            NFock=  7  Conv=0.94D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000045470    0.001019844    0.000077432
+      2        6          -0.000034826   -0.000934225   -0.000265734
+      3        6           0.000015065    0.000505790    0.000179778
+      4        8           0.000001338    0.000007128   -0.000005712
+      5        8          -0.000021267   -0.000591440    0.000008764
+      6        1          -0.000017393   -0.000000697   -0.000002425
+      7        1           0.000003886    0.000003649    0.000001753
+      8        1           0.000001132   -0.000002062    0.000000407
+      9        1           0.000004146   -0.000003742    0.000003814
+     10        1          -0.000000334   -0.000005857    0.000002719
+     11        1           0.000002784    0.000001612   -0.000000796
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001019844 RMS     0.000282413
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000583548 RMS     0.000135971
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -1.50D-07 DEPred=-1.41D-07 R= 1.06D+00
+ Trust test= 1.06D+00 RLast= 4.66D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00293   0.02129   0.02316   0.04438   0.05383
+     Eigenvalues ---    0.06077   0.06237   0.10161   0.11800   0.15255
+     Eigenvalues ---    0.17438   0.17767   0.18614   0.24152   0.25837
+     Eigenvalues ---    0.29972   0.34595   0.38313   0.40351   0.42214
+     Eigenvalues ---    0.42543   0.44885   0.46316   0.53497   0.56671
+     Eigenvalues ---    1.084561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-7.13847859D-09.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.08637   -0.08696    0.00059
+ Iteration  1 RMS(Cart)=  0.00008103 RMS(Int)=  0.00000007
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000007
+ Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000011
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85425   0.00001   0.00002   0.00002   0.00003   2.85428
+    R2        2.24589  -0.00000  -0.00000  -0.00000  -0.00000   2.24589
+    R3        2.51373  -0.00000   0.00000  -0.00001  -0.00001   2.51372
+    R4        2.88532  -0.00001  -0.00001   0.00000  -0.00001   2.88531
+    R5        2.05444   0.00001  -0.00001   0.00001   0.00001   2.05445
+    R6        2.04676   0.00000   0.00001   0.00000   0.00001   2.04677
+    R7        2.04553   0.00000   0.00001  -0.00000   0.00001   2.04554
+    R8        2.04951  -0.00000  -0.00001  -0.00000  -0.00001   2.04950
+    R9        2.04899  -0.00001  -0.00001  -0.00001  -0.00002   2.04897
+   R10        1.79999   0.00000   0.00000   0.00000   0.00000   1.79999
+    A1        2.16682   0.00000   0.00003  -0.00004  -0.00000   2.16682
+    A2        1.98660   0.00000  -0.00003   0.00005   0.00003   1.98662
+    A3        2.12957  -0.00001  -0.00001  -0.00001  -0.00002   2.12956
+    A4        2.02531   0.00000   0.00004  -0.00003   0.00000   2.02531
+    A5        1.84824   0.00001  -0.00000   0.00017   0.00017   1.84841
+    A6        1.85543   0.00000  -0.00003  -0.00005  -0.00009   1.85534
+    A7        1.92415   0.00021  -0.00000  -0.00006  -0.00006   1.92409
+    A8        1.94770  -0.00022  -0.00001  -0.00001  -0.00002   1.94768
+    A9        1.85245  -0.00000   0.00001  -0.00001   0.00000   1.85245
+   A10        1.94502  -0.00000  -0.00000  -0.00001  -0.00001   1.94501
+   A11        1.91492  -0.00001   0.00000  -0.00005  -0.00004   1.91488
+   A12        1.94430  -0.00000   0.00001  -0.00000   0.00001   1.94431
+   A13        1.88983   0.00000  -0.00001   0.00001   0.00000   1.88984
+   A14        1.88335   0.00000  -0.00001   0.00003   0.00001   1.88336
+   A15        1.88450   0.00000   0.00002   0.00002   0.00003   1.88453
+   A16        1.88185   0.00000   0.00000  -0.00000   0.00000   1.88185
+    D1        2.81345  -0.00024  -0.00002  -0.00014  -0.00016   2.81329
+    D2       -1.32895   0.00003   0.00000  -0.00011  -0.00011  -1.32906
+    D3        0.63643   0.00004  -0.00000  -0.00007  -0.00007   0.63637
+    D4       -0.34906  -0.00058  -0.00000   0.00000  -0.00000  -0.34907
+    D5        1.79171  -0.00031   0.00002   0.00003   0.00006   1.79177
+    D6       -2.52608  -0.00030   0.00002   0.00008   0.00009  -2.52599
+    D7       -3.11789   0.00016  -0.00005  -0.00012  -0.00017  -3.11806
+    D8        0.00328  -0.00017  -0.00003   0.00002  -0.00001   0.00327
+    D9        1.06821   0.00012  -0.00011   0.00011   0.00000   1.06821
+   D10       -3.12208   0.00011  -0.00013   0.00010  -0.00003  -3.12210
+   D11       -1.03630   0.00011  -0.00010   0.00009  -0.00001  -1.03630
+   D12       -1.03214  -0.00006  -0.00013  -0.00004  -0.00018  -1.03232
+   D13        1.06077  -0.00006  -0.00015  -0.00006  -0.00021   1.06055
+   D14       -3.13664  -0.00006  -0.00012  -0.00007  -0.00019  -3.13683
+   D15       -3.08612  -0.00006  -0.00014   0.00001  -0.00013  -3.08625
+   D16       -0.99322  -0.00006  -0.00015  -0.00001  -0.00016  -0.99338
+   D17        1.09256  -0.00006  -0.00013  -0.00002  -0.00014   1.09242
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000014     0.000450     YES
+ RMS     Force            0.000005     0.000300     YES
+ Maximum Displacement     0.000373     0.001800     YES
+ RMS     Displacement     0.000081     0.001200     YES
+ Predicted change in Energy=-6.700493D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5104         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3302         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5268         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0872         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0831         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0824         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0843         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.1495         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.8236         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0156         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.0417         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              105.8962         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.3083         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.2456         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.595          -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              106.1374         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4414         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7168         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4            -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2795         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9082         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9736         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8222         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            161.199          -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)            -76.1434         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             36.465          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -19.9999         -DE/DX =   -0.0006              !
+ ! D5    D(5,1,2,6)            102.6577         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)           -144.7339         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -178.6419         -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.188          -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             61.2037         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.8817         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.3754         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.1372         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             60.7774         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.7163         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -176.8216         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -56.9071         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            62.5992         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02343594 RMS(Int)=  0.02011751
+ Iteration  2 RMS(Cart)=  0.00054545 RMS(Int)=  0.02011348
+ Iteration  3 RMS(Cart)=  0.00000120 RMS(Int)=  0.02011348
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011348
+ Iteration  1 RMS(Cart)=  0.01335315 RMS(Int)=  0.01148914
+ Iteration  2 RMS(Cart)=  0.00762528 RMS(Int)=  0.01281650
+ Iteration  3 RMS(Cart)=  0.00435574 RMS(Int)=  0.01455146
+ Iteration  4 RMS(Cart)=  0.00248866 RMS(Int)=  0.01575980
+ Iteration  5 RMS(Cart)=  0.00142211 RMS(Int)=  0.01650469
+ Iteration  6 RMS(Cart)=  0.00081271 RMS(Int)=  0.01694560
+ Iteration  7 RMS(Cart)=  0.00046448 RMS(Int)=  0.01720215
+ Iteration  8 RMS(Cart)=  0.00026546 RMS(Int)=  0.01735019
+ Iteration  9 RMS(Cart)=  0.00015172 RMS(Int)=  0.01743525
+ Iteration 10 RMS(Cart)=  0.00008672 RMS(Int)=  0.01748401
+ Iteration 11 RMS(Cart)=  0.00004956 RMS(Int)=  0.01751193
+ Iteration 12 RMS(Cart)=  0.00002833 RMS(Int)=  0.01752790
+ Iteration 13 RMS(Cart)=  0.00001619 RMS(Int)=  0.01753703
+ Iteration 14 RMS(Cart)=  0.00000925 RMS(Int)=  0.01754226
+ Iteration 15 RMS(Cart)=  0.00000529 RMS(Int)=  0.01754524
+ Iteration 16 RMS(Cart)=  0.00000302 RMS(Int)=  0.01754695
+ Iteration 17 RMS(Cart)=  0.00000173 RMS(Int)=  0.01754792
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01754848
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026659    0.266868    0.590895
+      2          6           0       -1.478584    0.393545    0.593345
+      3          6           0       -2.112853    0.841833   -0.721263
+      4          8           0        0.690727    0.177599    1.572578
+      5          8           0        0.570426    0.362692   -0.619822
+      6          1           0       -1.863125   -0.602789    0.797387
+      7          1           0       -1.727950    0.997181    1.457474
+      8          1           0       -1.881717    0.155957   -1.526299
+      9          1           0       -3.190896    0.886010   -0.610911
+     10          1           0       -1.765621    1.826962   -1.012484
+     11          1           0        1.515434    0.295842   -0.520901
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510567   0.000000
+     3  C    2.574851   1.526910   0.000000
+     4  O    1.188552   2.389862   3.682795   0.000000
+     5  O    1.330677   2.381421   2.727609   2.203486   0.000000
+     6  H    2.090509   1.087283   2.110828   2.780663   2.977046
+     7  H    2.088772   1.083180   2.217923   2.556357   3.162319
+     8  H    2.852492   2.170681   1.082558   4.027527   2.622488
+     9  H    3.490034   2.150527   1.084577   4.509598   3.797563
+    10  H    2.866529   2.171581   1.084371   3.928943   2.784849
+    11  H    1.858328   3.196129   3.674605   2.253171   0.952521
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736057   0.000000
+     8  H    2.444495   3.103902   0.000000
+     9  H    2.441885   2.535900   1.756378   0.000000
+    10  H    3.031309   2.605888   1.752068   1.754441   0.000000
+    11  H    3.736319   3.863338   3.545565   4.744044   3.653944
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655173   -0.103368    0.037810
+      2          6           0        0.702961   -0.762245    0.094064
+      3          6           0        1.902625    0.164815   -0.087103
+      4          8           0       -1.678728   -0.693600   -0.091111
+      5          8           0       -0.606355    1.226381    0.046873
+      6          1           0        0.789212   -1.187029    1.091212
+      7          1           0        0.658511   -1.601202   -0.589643
+      8          1           0        1.924183    0.936918    0.671398
+      9          1           0        2.821163   -0.407518   -0.016191
+     10          1           0        1.884780    0.650212   -1.056603
+     11          1           0       -1.499666    1.551151   -0.014901
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0035138           3.9745631           2.9613683
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.1949432997 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.47D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999952   -0.008404   -0.001033    0.004936 Ang=  -1.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522916.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842388584     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001625901    0.017737653    0.000673112
+      2        6          -0.000683740   -0.017034777   -0.004882097
+      3        6           0.000131556    0.009367481    0.002507669
+      4        8          -0.000593313   -0.006179662   -0.000059301
+      5        8           0.000200174   -0.005602671   -0.000241642
+      6        1           0.001641967   -0.000604829    0.005542780
+      7        1          -0.002156687    0.002769131   -0.003640832
+      8        1           0.000518726   -0.000358654    0.001072152
+      9        1          -0.000033911   -0.000101579    0.000070370
+     10        1          -0.000650554   -0.000063394   -0.001083337
+     11        1          -0.000000119    0.000071300    0.000041127
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017737653 RMS     0.005101471
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007284646 RMS     0.002344651
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.02129   0.02313   0.04437   0.05396
+     Eigenvalues ---    0.06075   0.06236   0.10164   0.11807   0.15260
+     Eigenvalues ---    0.17427   0.17755   0.18640   0.24116   0.25817
+     Eigenvalues ---    0.29962   0.34591   0.38307   0.40346   0.42212
+     Eigenvalues ---    0.42533   0.44880   0.46295   0.53490   0.56671
+     Eigenvalues ---    1.084531000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.58157068D-03 EMin= 2.93067497D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03797204 RMS(Int)=  0.00152452
+ Iteration  2 RMS(Cart)=  0.00177640 RMS(Int)=  0.00050668
+ Iteration  3 RMS(Cart)=  0.00000222 RMS(Int)=  0.00050667
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050667
+ Iteration  1 RMS(Cart)=  0.00000636 RMS(Int)=  0.00000557
+ Iteration  2 RMS(Cart)=  0.00000363 RMS(Int)=  0.00000621
+ Iteration  3 RMS(Cart)=  0.00000208 RMS(Int)=  0.00000705
+ Iteration  4 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000764
+ Iteration  5 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000800
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85456   0.00072   0.00000   0.00157   0.00157   2.85612
+    R2        2.24604   0.00008   0.00000   0.00002   0.00002   2.24606
+    R3        2.51461  -0.00013   0.00000  -0.00200  -0.00200   2.51261
+    R4        2.88544   0.00040   0.00000  -0.00179  -0.00179   2.88365
+    R5        2.05467   0.00101   0.00000  -0.00072  -0.00072   2.05394
+    R6        2.04691  -0.00086   0.00000   0.00108   0.00108   2.04799
+    R7        2.04574  -0.00046   0.00000   0.00047   0.00047   2.04621
+    R8        2.04955   0.00004   0.00000  -0.00003  -0.00003   2.04953
+    R9        2.04916   0.00003   0.00000  -0.00094  -0.00094   2.04822
+   R10        1.80000  -0.00000   0.00000   0.00004   0.00004   1.80004
+    A1        2.16725  -0.00090   0.00000  -0.00381  -0.00494   2.16231
+    A2        1.98519   0.00162   0.00000   0.00692   0.00579   1.99098
+    A3        2.12773  -0.00026   0.00000   0.00329   0.00216   2.12989
+    A4        2.02323   0.00122   0.00000   0.00926   0.00826   2.03149
+    A5        1.85030  -0.00261   0.00000  -0.00410  -0.00545   1.84486
+    A6        1.85192   0.00234   0.00000   0.00223   0.00148   1.85340
+    A7        1.85844   0.00599   0.00000   0.06567   0.06572   1.92416
+    A8        2.01264  -0.00643   0.00000  -0.06210  -0.06176   1.95088
+    A9        1.85411  -0.00047   0.00000  -0.00806  -0.00698   1.84712
+   A10        1.94501  -0.00207   0.00000  -0.00082  -0.00082   1.94419
+   A11        1.91479  -0.00015   0.00000  -0.00020  -0.00020   1.91459
+   A12        1.94435   0.00224   0.00000   0.00148   0.00148   1.94583
+   A13        1.88988   0.00067   0.00000  -0.00085  -0.00085   1.88903
+   A14        1.88336  -0.00009   0.00000  -0.00103  -0.00103   1.88233
+   A15        1.88453  -0.00059   0.00000   0.00143   0.00143   1.88595
+   A16        1.88165  -0.00006   0.00000  -0.00003  -0.00003   1.88162
+    D1        2.88480  -0.00117   0.00000   0.08708   0.08702   2.97182
+    D2       -1.34093   0.00522   0.00000   0.17201   0.17179  -1.16914
+    D3        0.62571   0.00457   0.00000   0.16211   0.16223   0.78793
+    D4       -0.17454  -0.00728   0.00000   0.00000   0.00001  -0.17453
+    D5        1.88291  -0.00089   0.00000   0.08492   0.08479   1.96770
+    D6       -2.43363  -0.00154   0.00000   0.07502   0.07522  -2.35842
+    D7        3.11492   0.00289   0.00000   0.03788   0.03805  -3.13022
+    D8        0.05349  -0.00302   0.00000  -0.04660  -0.04677   0.00672
+    D9        1.03568   0.00123   0.00000   0.02419   0.02435   1.06003
+   D10        3.12855   0.00064   0.00000   0.02247   0.02263  -3.13200
+   D11       -1.06887   0.00122   0.00000   0.02505   0.02522  -1.04365
+   D12       -1.01727  -0.00042   0.00000  -0.02230  -0.02299  -1.04026
+   D13        1.07560  -0.00100   0.00000  -0.02402  -0.02472   1.05089
+   D14       -3.12182  -0.00043   0.00000  -0.02143  -0.02213   3.13924
+   D15       -3.06879  -0.00022   0.00000  -0.02135  -0.02082  -3.08961
+   D16       -0.97592  -0.00080   0.00000  -0.02307  -0.02254  -0.99846
+   D17        1.10985  -0.00023   0.00000  -0.02049  -0.01995   1.08989
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004714     0.000450     NO
+ RMS     Force            0.001637     0.000300     NO
+ Maximum Displacement     0.146430     0.001800     NO
+ RMS     Displacement     0.037762     0.001200     NO
+ Predicted change in Energy=-1.411893D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.030954    0.278427    0.587444
+      2          6           0       -1.476823    0.382822    0.582075
+      3          6           0       -2.120608    0.838957   -0.724080
+      4          8           0        0.679469    0.100112    1.567399
+      5          8           0        0.587229    0.398332   -0.614246
+      6          1           0       -1.840983   -0.603824    0.856431
+      7          1           0       -1.737582    1.034412    1.407876
+      8          1           0       -1.898560    0.155171   -1.533772
+      9          1           0       -3.197564    0.884804   -0.604335
+     10          1           0       -1.772789    1.823233   -1.015625
+     11          1           0        1.529756    0.309255   -0.509167
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511396   0.000000
+     3  C    2.581377   1.525962   0.000000
+     4  O    1.188562   2.387548   3.692858   0.000000
+     5  O    1.329616   2.385736   2.745650   2.203865   0.000000
+     6  H    2.086832   1.086901   2.158199   2.711767   3.010552
+     7  H    2.091014   1.083749   2.174891   2.596247   3.146160
+     8  H    2.870152   2.169445   1.082806   4.033178   2.661541
+     9  H    3.494476   2.149536   1.084562   4.512600   3.815942
+    10  H    2.865266   2.171411   1.083871   3.956606   2.785881
+    11  H    1.857395   3.199334   3.694852   2.253632   0.952540
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731646   0.000000
+     8  H    2.508477   3.074455   0.000000
+     9  H    2.488004   2.490567   1.756026   0.000000
+    10  H    3.065917   2.548889   1.751207   1.754933   0.000000
+    11  H    3.749727   3.856994   3.581467   4.763178   3.668165
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654535   -0.100543    0.007740
+      2          6           0        0.705395   -0.756147    0.079083
+      3          6           0        1.911942    0.167225   -0.063003
+      4          8           0       -1.677193   -0.701863   -0.064834
+      5          8           0       -0.618382    1.228221    0.038701
+      6          1           0        0.734892   -1.268874    1.036995
+      7          1           0        0.704898   -1.535788   -0.673694
+      8          1           0        1.934194    0.911823    0.722839
+      9          1           0        2.825828   -0.413988   -0.005751
+     10          1           0        1.903802    0.687692   -1.013700
+     11          1           0       -1.515825    1.545065   -0.000539
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0155971           3.9563842           2.9456779
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0474428787 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.54D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999981   -0.005746    0.001441   -0.001413 Ang=  -0.70 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522915.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843789610     A.U. after   12 cycles
+            NFock= 12  Conv=0.92D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000010875    0.002279898    0.000282544
+      2        6           0.000091272   -0.002739540   -0.000417496
+      3        6           0.000166763    0.001037345    0.000241845
+      4        8          -0.000009202   -0.000529232    0.000000822
+      5        8          -0.000095965   -0.000777470   -0.000175544
+      6        1           0.000027760    0.000277358    0.000353454
+      7        1          -0.000107927    0.000448107   -0.000274721
+      8        1          -0.000000895   -0.000003502    0.000012138
+      9        1          -0.000030165   -0.000019309   -0.000011003
+     10        1          -0.000045123    0.000006138   -0.000021245
+     11        1           0.000014355    0.000020207    0.000009206
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002739540 RMS     0.000686404
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000955885 RMS     0.000260063
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.41D-03 R= 9.92D-01
+ TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.7941D+00 9.1467D-01
+ Trust test= 9.92D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.02133   0.02320   0.04471   0.05385
+     Eigenvalues ---    0.06081   0.06232   0.10179   0.11748   0.15258
+     Eigenvalues ---    0.17442   0.17758   0.18590   0.24193   0.25826
+     Eigenvalues ---    0.29970   0.34593   0.38332   0.40353   0.42216
+     Eigenvalues ---    0.42550   0.44885   0.46322   0.53497   0.56670
+     Eigenvalues ---    1.084561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.94893627D-06 EMin= 2.93229804D-03
+ Quartic linear search produced a step of  0.09610.
+ Iteration  1 RMS(Cart)=  0.00421617 RMS(Int)=  0.00005763
+ Iteration  2 RMS(Cart)=  0.00002202 RMS(Int)=  0.00005461
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005461
+ Iteration  1 RMS(Cart)=  0.00000141 RMS(Int)=  0.00000123
+ Iteration  2 RMS(Cart)=  0.00000081 RMS(Int)=  0.00000138
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85612  -0.00017   0.00015  -0.00057  -0.00042   2.85571
+    R2        2.24606   0.00008   0.00000   0.00002   0.00002   2.24608
+    R3        2.51261   0.00005  -0.00019   0.00023   0.00003   2.51264
+    R4        2.88365   0.00008  -0.00017   0.00049   0.00031   2.88396
+    R5        2.05394  -0.00017  -0.00007  -0.00097  -0.00104   2.05291
+    R6        2.04799   0.00009   0.00010   0.00053   0.00063   2.04862
+    R7        2.04621  -0.00001   0.00005   0.00009   0.00013   2.04634
+    R8        2.04953   0.00003  -0.00000   0.00003   0.00003   2.04956
+    R9        2.04822  -0.00000  -0.00009  -0.00003  -0.00012   2.04809
+   R10        1.80004   0.00001   0.00000   0.00001   0.00002   1.80006
+    A1        2.16231   0.00002  -0.00047   0.00046  -0.00013   2.16218
+    A2        1.99098  -0.00007   0.00056  -0.00053  -0.00009   1.99089
+    A3        2.12989   0.00005   0.00021   0.00007   0.00016   2.13005
+    A4        2.03149  -0.00018   0.00079  -0.00148  -0.00080   2.03068
+    A5        1.84486   0.00005  -0.00052   0.00341   0.00275   1.84761
+    A6        1.85340   0.00020   0.00014  -0.00132  -0.00128   1.85212
+    A7        1.92416   0.00058   0.00632   0.00012   0.00644   1.93060
+    A8        1.95088  -0.00061  -0.00594  -0.00137  -0.00728   1.94360
+    A9        1.84712  -0.00000  -0.00067   0.00107   0.00052   1.84765
+   A10        1.94419  -0.00003  -0.00008   0.00119   0.00111   1.94530
+   A11        1.91459  -0.00000  -0.00002   0.00010   0.00009   1.91467
+   A12        1.94583   0.00007   0.00014  -0.00098  -0.00084   1.94499
+   A13        1.88903  -0.00001  -0.00008  -0.00026  -0.00034   1.88868
+   A14        1.88233  -0.00001  -0.00010   0.00001  -0.00009   1.88224
+   A15        1.88595  -0.00003   0.00014  -0.00008   0.00006   1.88601
+   A16        1.88162  -0.00001  -0.00000   0.00004   0.00004   1.88166
+    D1        2.97182  -0.00027   0.00836  -0.00117   0.00719   2.97900
+    D2       -1.16914   0.00040   0.01651   0.00065   0.01714  -1.15200
+    D3        0.78793   0.00050   0.01559   0.00276   0.01836   0.80629
+    D4       -0.17453  -0.00096   0.00000   0.00000   0.00000  -0.17453
+    D5        1.96770  -0.00029   0.00815   0.00182   0.00995   1.97765
+    D6       -2.35842  -0.00019   0.00723   0.00393   0.01117  -2.34724
+    D7       -3.13022   0.00032   0.00366  -0.00158   0.00209  -3.12813
+    D8        0.00672  -0.00036  -0.00449  -0.00044  -0.00495   0.00177
+    D9        1.06003   0.00026   0.00234  -0.00128   0.00107   1.06111
+   D10       -3.13200   0.00023   0.00218  -0.00079   0.00140  -3.13060
+   D11       -1.04365   0.00024   0.00242  -0.00144   0.00100  -1.04265
+   D12       -1.04026  -0.00013  -0.00221  -0.00485  -0.00713  -1.04739
+   D13        1.05089  -0.00016  -0.00238  -0.00435  -0.00680   1.04409
+   D14        3.13924  -0.00015  -0.00213  -0.00500  -0.00720   3.13204
+   D15       -3.08961  -0.00012  -0.00200  -0.00540  -0.00734  -3.09695
+   D16       -0.99846  -0.00014  -0.00217  -0.00490  -0.00701  -1.00547
+   D17        1.08989  -0.00013  -0.00192  -0.00555  -0.00741   1.08248
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000438     0.000450     YES
+ RMS     Force            0.000136     0.000300     YES
+ Maximum Displacement     0.014355     0.001800     NO
+ RMS     Displacement     0.004217     0.001200     NO
+ Predicted change in Energy=-1.322633D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.030808    0.278637    0.587345
+      2          6           0       -1.476931    0.380348    0.581874
+      3          6           0       -2.120239    0.837852   -0.724231
+      4          8           0        0.678860    0.092683    1.566198
+      5          8           0        0.586999    0.401730   -0.614082
+      6          1           0       -1.841869   -0.603200    0.864028
+      7          1           0       -1.737098    1.039511    1.402273
+      8          1           0       -1.897880    0.155905   -1.535482
+      9          1           0       -3.197299    0.883229   -0.605095
+     10          1           0       -1.772391    1.822726   -1.013466
+     11          1           0        1.529540    0.312278   -0.509362
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511175   0.000000
+     3  C    2.580689   1.526128   0.000000
+     4  O    1.188572   2.387275   3.692736   0.000000
+     5  O    1.329634   2.385492   2.744353   2.203989   0.000000
+     6  H    2.088327   1.086351   2.162565   2.707651   3.015641
+     7  H    2.090103   1.084084   2.170135   2.600041   3.142273
+     8  H    2.870765   2.170431   1.082877   4.032866   2.661584
+     9  H    3.494011   2.149756   1.084578   4.512658   3.814817
+    10  H    2.863273   2.170912   1.083805   3.956810   2.783066
+    11  H    1.857444   3.199108   3.693682   2.253847   0.952550
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731816   0.000000
+     8  H    2.517345   3.071973   0.000000
+     9  H    2.490980   2.487194   1.755879   0.000000
+    10  H    3.068375   2.539777   1.751154   1.754932   0.000000
+    11  H    3.753758   3.854107   3.581142   4.762159   3.665831
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654369   -0.100402    0.005467
+      2          6           0        0.704875   -0.756768    0.078202
+      3          6           0        1.911556    0.167170   -0.060808
+      4          8           0       -1.677604   -0.701296   -0.062513
+      5          8           0       -0.617404    1.228314    0.038231
+      6          1           0        0.731371   -1.279972    1.029892
+      7          1           0        0.707992   -1.527707   -0.683953
+      8          1           0        1.934006    0.910575    0.726255
+      9          1           0        2.825525   -0.414018   -0.004332
+     10          1           0        1.903468    0.689187   -1.010580
+     11          1           0       -1.514670    1.545790   -0.000189
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0167121           3.9578364           2.9461469
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0573242111 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000649    0.000068    0.000152 Ang=  -0.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522930.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843802982     A.U. after   10 cycles
+            NFock= 10  Conv=0.89D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000015156    0.000567115    0.000098899
+      2        6           0.000001771   -0.000573645   -0.000198852
+      3        6           0.000043314    0.000280088    0.000052784
+      4        8           0.000053657    0.000005176    0.000029289
+      5        8          -0.000009943   -0.000327073   -0.000058183
+      6        1          -0.000020956    0.000021028    0.000016053
+      7        1          -0.000013700    0.000006647    0.000018165
+      8        1          -0.000009283    0.000004557    0.000018740
+      9        1          -0.000026118    0.000003520    0.000006559
+     10        1          -0.000007814    0.000011152    0.000008724
+     11        1           0.000004229    0.000001434    0.000007823
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000573645 RMS     0.000165220
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000332649 RMS     0.000078992
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.34D-05 DEPred=-1.32D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.68D-02 DXNew= 2.7941D+00 1.1041D-01
+ Trust test= 1.01D+00 RLast= 3.68D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.02100   0.02328   0.04483   0.05388
+     Eigenvalues ---    0.06076   0.06234   0.10168   0.11758   0.15258
+     Eigenvalues ---    0.17447   0.17749   0.18602   0.24191   0.25851
+     Eigenvalues ---    0.29964   0.34595   0.38319   0.40359   0.42219
+     Eigenvalues ---    0.42559   0.44890   0.46363   0.53497   0.56670
+     Eigenvalues ---    1.084391000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.62596237D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01499   -0.01499
+ Iteration  1 RMS(Cart)=  0.00017832 RMS(Int)=  0.00000012
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000012
+ Iteration  1 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85571   0.00002  -0.00001   0.00001   0.00001   2.85571
+    R2        2.24608   0.00005   0.00000   0.00004   0.00004   2.24612
+    R3        2.51264   0.00001   0.00000   0.00003   0.00003   2.51267
+    R4        2.88396   0.00002   0.00000   0.00003   0.00004   2.88400
+    R5        2.05291  -0.00001  -0.00002  -0.00001  -0.00002   2.05288
+    R6        2.04862   0.00002   0.00001   0.00006   0.00007   2.04869
+    R7        2.04634  -0.00002   0.00000  -0.00003  -0.00003   2.04631
+    R8        2.04956   0.00003   0.00000   0.00005   0.00005   2.04961
+    R9        2.04809   0.00001  -0.00000   0.00001   0.00001   2.04810
+   R10        1.80006   0.00000   0.00000   0.00001   0.00001   1.80007
+    A1        2.16218   0.00003  -0.00000   0.00009   0.00009   2.16226
+    A2        1.99089   0.00001  -0.00000   0.00002   0.00001   1.99091
+    A3        2.13005  -0.00004   0.00000  -0.00010  -0.00010   2.12995
+    A4        2.03068   0.00003  -0.00001   0.00013   0.00012   2.03081
+    A5        1.84761   0.00000   0.00004   0.00020   0.00024   1.84784
+    A6        1.85212  -0.00000  -0.00002  -0.00005  -0.00007   1.85205
+    A7        1.93060   0.00012   0.00010  -0.00004   0.00005   1.93065
+    A8        1.94360  -0.00014  -0.00011  -0.00004  -0.00015   1.94344
+    A9        1.84765  -0.00001   0.00001  -0.00022  -0.00021   1.84744
+   A10        1.94530  -0.00000   0.00002   0.00001   0.00003   1.94533
+   A11        1.91467  -0.00001   0.00000  -0.00010  -0.00010   1.91458
+   A12        1.94499  -0.00000  -0.00001   0.00000  -0.00001   1.94498
+   A13        1.88868   0.00000  -0.00001   0.00001   0.00000   1.88868
+   A14        1.88224   0.00001  -0.00000   0.00012   0.00011   1.88236
+   A15        1.88601  -0.00000   0.00000  -0.00004  -0.00004   1.88597
+   A16        1.88166  -0.00001   0.00000  -0.00009  -0.00009   1.88157
+    D1        2.97900  -0.00015   0.00011  -0.00037  -0.00026   2.97875
+    D2       -1.15200   0.00002   0.00026  -0.00018   0.00008  -1.15193
+    D3        0.80629   0.00001   0.00028  -0.00036  -0.00009   0.80620
+    D4       -0.17453  -0.00033   0.00000   0.00000  -0.00000  -0.17453
+    D5        1.97765  -0.00016   0.00015   0.00018   0.00033   1.97798
+    D6       -2.34724  -0.00017   0.00017   0.00000   0.00017  -2.34707
+    D7       -3.12813   0.00009   0.00003  -0.00033  -0.00030  -3.12842
+    D8        0.00177  -0.00009  -0.00007   0.00003  -0.00004   0.00173
+    D9        1.06111   0.00007   0.00002  -0.00004  -0.00002   1.06108
+   D10       -3.13060   0.00007   0.00002  -0.00008  -0.00006  -3.13066
+   D11       -1.04265   0.00006   0.00002  -0.00020  -0.00018  -1.04283
+   D12       -1.04739  -0.00004  -0.00011  -0.00036  -0.00047  -1.04786
+   D13        1.04409  -0.00004  -0.00010  -0.00041  -0.00051   1.04358
+   D14        3.13204  -0.00005  -0.00011  -0.00052  -0.00063   3.13141
+   D15       -3.09695  -0.00002  -0.00011  -0.00003  -0.00014  -3.09710
+   D16       -1.00547  -0.00002  -0.00011  -0.00008  -0.00019  -1.00566
+   D17        1.08248  -0.00003  -0.00011  -0.00019  -0.00031   1.08217
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000053     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.000447     0.001800     YES
+ RMS     Displacement     0.000178     0.001200     YES
+ Predicted change in Energy=-2.924102D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5112         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3296         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5261         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0864         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0841         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0829         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0838         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.8837         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              114.0698         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0428         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.3496         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              105.8601         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.1186         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.6151         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              111.3598         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              105.8623         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4574         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7028         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4396         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2135         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8446         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0605         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8111         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            170.6843         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)            -66.0049         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             46.197          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             -9.9998         -DE/DX =   -0.0003              !
+ ! D5    D(5,1,2,6)            113.3109         -DE/DX =   -0.0002              !
+ ! D6    D(5,1,2,7)           -134.4871         -DE/DX =   -0.0002              !
+ ! D7    D(2,1,5,11)          -179.2284         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.1016         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             60.7968         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -179.3701         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.7394         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -60.0112         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.8218         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.4525         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -177.4423         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -57.6092         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            62.0215         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02299788 RMS(Int)=  0.02012332
+ Iteration  2 RMS(Cart)=  0.00054415 RMS(Int)=  0.02011937
+ Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.02011937
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011937
+ Iteration  1 RMS(Cart)=  0.01312661 RMS(Int)=  0.01149903
+ Iteration  2 RMS(Cart)=  0.00750431 RMS(Int)=  0.01282805
+ Iteration  3 RMS(Cart)=  0.00429032 RMS(Int)=  0.01456526
+ Iteration  4 RMS(Cart)=  0.00245300 RMS(Int)=  0.01577569
+ Iteration  5 RMS(Cart)=  0.00140258 RMS(Int)=  0.01652221
+ Iteration  6 RMS(Cart)=  0.00080199 RMS(Int)=  0.01696431
+ Iteration  7 RMS(Cart)=  0.00045859 RMS(Int)=  0.01722167
+ Iteration  8 RMS(Cart)=  0.00026223 RMS(Int)=  0.01737025
+ Iteration  9 RMS(Cart)=  0.00014995 RMS(Int)=  0.01745566
+ Iteration 10 RMS(Cart)=  0.00008574 RMS(Int)=  0.01750464
+ Iteration 11 RMS(Cart)=  0.00004903 RMS(Int)=  0.01753270
+ Iteration 12 RMS(Cart)=  0.00002804 RMS(Int)=  0.01754876
+ Iteration 13 RMS(Cart)=  0.00001603 RMS(Int)=  0.01755795
+ Iteration 14 RMS(Cart)=  0.00000917 RMS(Int)=  0.01756321
+ Iteration 15 RMS(Cart)=  0.00000524 RMS(Int)=  0.01756621
+ Iteration 16 RMS(Cart)=  0.00000300 RMS(Int)=  0.01756793
+ Iteration 17 RMS(Cart)=  0.00000171 RMS(Int)=  0.01756891
+ Iteration 18 RMS(Cart)=  0.00000098 RMS(Int)=  0.01756948
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025812    0.237301    0.580942
+      2          6           0       -1.475769    0.408290    0.592587
+      3          6           0       -2.118206    0.822107   -0.728530
+      4          8           0        0.674586    0.006609    1.549868
+      5          8           0        0.587726    0.475774   -0.600825
+      6          1           0       -1.885734   -0.563880    0.851783
+      7          1           0       -1.694771    1.057344    1.432991
+      8          1           0       -1.912803    0.102658   -1.511484
+      9          1           0       -3.193615    0.891985   -0.605911
+     10          1           0       -1.754457    1.787614   -1.060713
+     11          1           0        1.529731    0.375899   -0.500708
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511330   0.000000
+     3  C    2.579443   1.526211   0.000000
+     4  O    1.188674   2.387836   3.695378   0.000000
+     5  O    1.330110   2.384701   2.730993   2.202985   0.000000
+     6  H    2.090276   1.086448   2.114803   2.714409   3.051058
+     7  H    2.087789   1.084211   2.215131   2.594525   3.111981
+     8  H    2.855627   2.170604   1.082965   4.009450   2.687222
+     9  H    3.493128   2.149733   1.084631   4.516000   3.804182
+    10  H    2.875388   2.171083   1.083911   3.985896   2.723645
+    11  H    1.857673   3.198339   3.682179   2.252223   0.952560
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.732813   0.000000
+     8  H    2.455613   3.103046   0.000000
+     9  H    2.440281   2.535941   1.756012   0.000000
+    10  H    3.033876   2.599118   1.751384   1.755042   0.000000
+    11  H    3.791809   3.821121   3.598245   4.752621   3.618347
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655305   -0.100566    0.031173
+      2          6           0        0.701704   -0.765679    0.014764
+      3          6           0        1.909674    0.166256   -0.025506
+      4          8           0       -1.684620   -0.692151   -0.027837
+      5          8           0       -0.606077    1.228427    0.007797
+      6          1           0        0.769589   -1.330174    0.940564
+      7          1           0        0.662691   -1.501657   -0.780426
+      8          1           0        1.922953    0.834718    0.826430
+      9          1           0        2.823055   -0.418529   -0.011881
+     10          1           0        1.912397    0.772785   -0.923827
+     11          1           0       -1.501545    1.552572   -0.013132
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0540498           3.9656399           2.9463516
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.1234583154 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999973   -0.006990   -0.000771    0.002021 Ang=  -0.84 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522901.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842330583     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002045538    0.016841076    0.003014645
+      2        6          -0.001339060   -0.016863477   -0.004729777
+      3        6           0.000552747    0.009280112    0.002117185
+      4        8          -0.000745246   -0.006080621   -0.000841031
+      5        8          -0.000263407   -0.005096811   -0.001116780
+      6        1           0.001845611   -0.000369303    0.005413430
+      7        1          -0.001946285    0.002795147   -0.003856044
+      8        1           0.000568365   -0.000448091    0.001011483
+      9        1          -0.000020460   -0.000111758   -0.000009591
+     10        1          -0.000691903   -0.000043575   -0.001044855
+     11        1          -0.000005899    0.000097301    0.000041336
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016863477 RMS     0.004997986
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006893179 RMS     0.002260224
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.02103   0.02325   0.04486   0.05400
+     Eigenvalues ---    0.06074   0.06233   0.10173   0.11761   0.15262
+     Eigenvalues ---    0.17437   0.17736   0.18627   0.24154   0.25832
+     Eigenvalues ---    0.29949   0.34591   0.38313   0.40353   0.42217
+     Eigenvalues ---    0.42547   0.44883   0.46337   0.53488   0.56670
+     Eigenvalues ---    1.084361000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.54526644D-03 EMin= 2.92552257D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03709899 RMS(Int)=  0.00146293
+ Iteration  2 RMS(Cart)=  0.00170497 RMS(Int)=  0.00050310
+ Iteration  3 RMS(Cart)=  0.00000199 RMS(Int)=  0.00050310
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050310
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000056
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85600   0.00036   0.00000   0.00080   0.00080   2.85680
+    R2        2.24627   0.00009   0.00000   0.00022   0.00022   2.24649
+    R3        2.51354  -0.00005   0.00000  -0.00105  -0.00105   2.51250
+    R4        2.88412   0.00039   0.00000  -0.00073  -0.00073   2.88339
+    R5        2.05309   0.00093   0.00000  -0.00154  -0.00154   2.05155
+    R6        2.04886  -0.00092   0.00000   0.00173   0.00173   2.05060
+    R7        2.04651  -0.00033   0.00000   0.00036   0.00036   2.04687
+    R8        2.04965   0.00001   0.00000   0.00024   0.00024   2.04990
+    R9        2.04830   0.00005   0.00000  -0.00074  -0.00074   2.04756
+   R10        1.80008  -0.00001   0.00000   0.00001   0.00001   1.80009
+    A1        2.16271  -0.00050   0.00000  -0.00072  -0.00172   2.16099
+    A2        1.98919   0.00087   0.00000   0.00453   0.00353   1.99272
+    A3        2.12756   0.00010   0.00000   0.00287   0.00187   2.12943
+    A4        2.02888   0.00078   0.00000   0.00664   0.00556   2.03444
+    A5        1.84992  -0.00258   0.00000  -0.00236  -0.00367   1.84625
+    A6        1.84875   0.00244   0.00000   0.00259   0.00167   1.85043
+    A7        1.86533   0.00596   0.00000   0.06650   0.06657   1.93191
+    A8        2.00824  -0.00617   0.00000  -0.06404  -0.06373   1.94451
+    A9        1.84890  -0.00039   0.00000  -0.00622  -0.00507   1.84383
+   A10        1.94535  -0.00215   0.00000  -0.00090  -0.00090   1.94445
+   A11        1.91449  -0.00004   0.00000  -0.00028  -0.00028   1.91421
+   A12        1.94501   0.00222   0.00000   0.00104   0.00104   1.94605
+   A13        1.88871   0.00064   0.00000  -0.00101  -0.00101   1.88770
+   A14        1.88236  -0.00004   0.00000   0.00029   0.00029   1.88264
+   A15        1.88598  -0.00064   0.00000   0.00087   0.00087   1.88685
+   A16        1.88136  -0.00003   0.00000  -0.00044  -0.00044   1.88092
+    D1        3.05035  -0.00104   0.00000   0.08191   0.08187   3.13222
+    D2       -1.16366   0.00510   0.00000   0.16820   0.16801  -0.99564
+    D3        0.79560   0.00460   0.00000   0.16132   0.16147   0.95707
+    D4       -0.00000  -0.00689   0.00000   0.00000   0.00001   0.00000
+    D5        2.06918  -0.00075   0.00000   0.08629   0.08615   2.15532
+    D6       -2.25476  -0.00125   0.00000   0.07941   0.07961  -2.17515
+    D7        3.10445   0.00275   0.00000   0.03333   0.03341   3.13786
+    D8        0.05204  -0.00293   0.00000  -0.04652  -0.04659   0.00545
+    D9        1.02827   0.00117   0.00000   0.02481   0.02490   1.05317
+   D10        3.11970   0.00058   0.00000   0.02278   0.02288  -3.14060
+   D11       -1.07568   0.00117   0.00000   0.02434   0.02444  -1.05124
+   D12       -1.03247  -0.00032   0.00000  -0.02415  -0.02485  -1.05732
+   D13        1.05896  -0.00092   0.00000  -0.02618  -0.02687   1.03209
+   D14       -3.13642  -0.00032   0.00000  -0.02461  -0.02531   3.12145
+   D15       -3.07965  -0.00030   0.00000  -0.02449  -0.02388  -3.10354
+   D16       -0.98823  -0.00090   0.00000  -0.02651  -0.02590  -1.01413
+   D17        1.09958  -0.00031   0.00000  -0.02495  -0.02434   1.07524
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004625     0.000450     NO
+ RMS     Force            0.001609     0.000300     NO
+ Maximum Displacement     0.139787     0.001800     NO
+ RMS     Displacement     0.036964     0.001200     NO
+ Predicted change in Energy=-1.391549D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028822    0.246655    0.580575
+      2          6           0       -1.475633    0.394993    0.584269
+      3          6           0       -2.122781    0.818442   -0.731039
+      4          8           0        0.665000   -0.067363    1.534457
+      5          8           0        0.599041    0.510075   -0.591252
+      6          1           0       -1.866014   -0.563273    0.912798
+      7          1           0       -1.705729    1.093716    1.381982
+      8          1           0       -1.924639    0.101154   -1.518100
+      9          1           0       -3.197456    0.891096   -0.602589
+     10          1           0       -1.757031    1.783523   -1.060978
+     11          1           0        1.538921    0.392681   -0.490122
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511755   0.000000
+     3  C    2.583925   1.525825   0.000000
+     4  O    1.188790   2.387246   3.699844   0.000000
+     5  O    1.329556   2.387334   2.742799   2.203730   0.000000
+     6  H    2.087286   1.085635   2.162698   2.653002   3.080705
+     7  H    2.090080   1.085128   2.171304   2.644184   3.089701
+     8  H    2.870821   2.169769   1.083156   4.006586   2.719415
+     9  H    3.496292   2.149285   1.084760   4.517099   3.815586
+    10  H    2.871573   2.171183   1.083520   4.003536   2.719078
+    11  H    1.856910   3.200291   3.694236   2.252621   0.952567
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.729577   0.000000
+     8  H    2.520746   3.073039   0.000000
+     9  H    2.486831   2.490949   1.755629   0.000000
+    10  H    3.068407   2.538999   1.751405   1.755383   0.000000
+    11  H    3.804684   3.811034   3.624634   4.763858   3.622654
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655425   -0.099430    0.003115
+      2          6           0        0.703913   -0.760945    0.001452
+      3          6           0        1.914658    0.167616   -0.002597
+      4          8           0       -1.682498   -0.698014   -0.003025
+      5          8           0       -0.614249    1.229486    0.000779
+      6          1           0        0.718946   -1.407028    0.873778
+      7          1           0        0.712125   -1.426351   -0.855677
+      8          1           0        1.926515    0.805649    0.872618
+      9          1           0        2.826074   -0.420618   -0.004476
+     10          1           0        1.923378    0.804982   -0.878784
+     11          1           0       -1.511935    1.548140   -0.001309
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0475491           3.9540383           2.9381625
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0180743390 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.52D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999981   -0.006016    0.001258   -0.001067 Ang=  -0.71 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522916.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843718343     A.U. after   11 cycles
+            NFock= 11  Conv=0.54D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000350169    0.002031611    0.000444575
+      2        6          -0.000011481   -0.002071640    0.000062404
+      3        6           0.000124988    0.000847621    0.000285001
+      4        8          -0.000360166   -0.000587705   -0.000321629
+      5        8          -0.000210064   -0.000543633   -0.000090454
+      6        1          -0.000038635    0.000127095    0.000232706
+      7        1           0.000023491    0.000395112   -0.000448229
+      8        1           0.000051783   -0.000028341   -0.000070124
+      9        1           0.000084064   -0.000067709   -0.000025281
+     10        1          -0.000029013   -0.000115541   -0.000024434
+     11        1           0.000014865    0.000013131   -0.000044537
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002071640 RMS     0.000576099
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000659125 RMS     0.000229873
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.39D-03 DEPred=-1.39D-03 R= 9.97D-01
+ TightC=F SS=  1.41D+00  RLast= 3.04D-01 DXNew= 2.7941D+00 9.1096D-01
+ Trust test= 9.97D-01 RLast= 3.04D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.02103   0.02320   0.04478   0.05397
+     Eigenvalues ---    0.06082   0.06228   0.10177   0.11771   0.15261
+     Eigenvalues ---    0.17454   0.17754   0.18589   0.24238   0.25833
+     Eigenvalues ---    0.29962   0.34596   0.38316   0.40361   0.42224
+     Eigenvalues ---    0.42563   0.44898   0.46383   0.53496   0.56670
+     Eigenvalues ---    1.084431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.54431220D-06 EMin= 2.92800065D-03
+ Quartic linear search produced a step of  0.10236.
+ Iteration  1 RMS(Cart)=  0.00465510 RMS(Int)=  0.00006154
+ Iteration  2 RMS(Cart)=  0.00002634 RMS(Int)=  0.00005798
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005798
+ Iteration  1 RMS(Cart)=  0.00000112 RMS(Int)=  0.00000099
+ Iteration  2 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000110
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85680  -0.00029   0.00008  -0.00065  -0.00057   2.85623
+    R2        2.24649  -0.00030   0.00002  -0.00030  -0.00028   2.24621
+    R3        2.51250  -0.00007  -0.00011  -0.00005  -0.00016   2.51234
+    R4        2.88339  -0.00006  -0.00007   0.00027   0.00019   2.88358
+    R5        2.05155  -0.00003  -0.00016  -0.00063  -0.00079   2.05076
+    R6        2.05060  -0.00008   0.00018   0.00001   0.00019   2.05078
+    R7        2.04687   0.00008   0.00004   0.00020   0.00024   2.04711
+    R8        2.04990  -0.00009   0.00002  -0.00015  -0.00012   2.04978
+    R9        2.04756  -0.00011  -0.00008  -0.00029  -0.00036   2.04719
+   R10        1.80009   0.00001   0.00000   0.00002   0.00002   1.80011
+    A1        2.16099  -0.00011  -0.00018  -0.00016  -0.00045   2.16054
+    A2        1.99272  -0.00014   0.00036  -0.00043  -0.00019   1.99254
+    A3        2.12943   0.00026   0.00019   0.00060   0.00067   2.13010
+    A4        2.03444  -0.00040   0.00057  -0.00225  -0.00181   2.03263
+    A5        1.84625   0.00018  -0.00038   0.00360   0.00308   1.84933
+    A6        1.85043   0.00022   0.00017  -0.00143  -0.00138   1.84905
+    A7        1.93191   0.00039   0.00681  -0.00125   0.00558   1.93748
+    A8        1.94451  -0.00039  -0.00652  -0.00044  -0.00694   1.93756
+    A9        1.84383   0.00005  -0.00052   0.00238   0.00199   1.84582
+   A10        1.94445  -0.00002  -0.00009   0.00104   0.00095   1.94540
+   A11        1.91421  -0.00000  -0.00003   0.00039   0.00037   1.91457
+   A12        1.94605   0.00007   0.00011  -0.00092  -0.00081   1.94524
+   A13        1.88770  -0.00000  -0.00010  -0.00032  -0.00042   1.88728
+   A14        1.88264  -0.00005   0.00003  -0.00050  -0.00047   1.88217
+   A15        1.88685   0.00001   0.00009   0.00028   0.00037   1.88723
+   A16        1.88092   0.00009  -0.00004   0.00064   0.00059   1.88151
+    D1        3.13222  -0.00001   0.00838   0.00124   0.00961  -3.14135
+    D2       -0.99564   0.00037   0.01720   0.00094   0.01811  -0.97753
+    D3        0.95707   0.00060   0.01653   0.00452   0.02107   0.97814
+    D4        0.00000  -0.00066   0.00000   0.00000   0.00000   0.00000
+    D5        2.15532  -0.00027   0.00882  -0.00030   0.00850   2.16382
+    D6       -2.17515  -0.00005   0.00815   0.00329   0.01145  -2.16370
+    D7        3.13786   0.00031   0.00342   0.00083   0.00426  -3.14107
+    D8        0.00545  -0.00032  -0.00477  -0.00038  -0.00516   0.00029
+    D9        1.05317   0.00018   0.00255  -0.00286  -0.00030   1.05287
+   D10       -3.14060   0.00016   0.00234  -0.00233   0.00002  -3.14059
+   D11       -1.05124   0.00021   0.00250  -0.00230   0.00020  -1.05103
+   D12       -1.05732  -0.00008  -0.00254  -0.00501  -0.00763  -1.06495
+   D13        1.03209  -0.00010  -0.00275  -0.00448  -0.00731   1.02477
+   D14        3.12145  -0.00005  -0.00259  -0.00445  -0.00712   3.11433
+   D15       -3.10354  -0.00015  -0.00244  -0.00689  -0.00927  -3.11280
+   D16       -1.01413  -0.00017  -0.00265  -0.00637  -0.00895  -1.02308
+   D17        1.07524  -0.00012  -0.00249  -0.00634  -0.00876   1.06647
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000556     0.000450     NO
+ RMS     Force            0.000173     0.000300     YES
+ Maximum Displacement     0.015586     0.001800     NO
+ RMS     Displacement     0.004660     0.001200     NO
+ Predicted change in Energy=-1.571895D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028394    0.247702    0.580916
+      2          6           0       -1.476054    0.392997    0.585081
+      3          6           0       -2.121826    0.817258   -0.730758
+      4          8           0        0.663944   -0.075611    1.531924
+      5          8           0        0.597629    0.514069   -0.590628
+      6          1           0       -1.867141   -0.562210    0.920229
+      7          1           0       -1.705123    1.099298    1.376527
+      8          1           0       -1.921624    0.101977   -1.519296
+      9          1           0       -3.196784    0.888222   -0.604282
+     10          1           0       -1.756426    1.783120   -1.058158
+     11          1           0        1.537512    0.394878   -0.491555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511454   0.000000
+     3  C    2.582311   1.525927   0.000000
+     4  O    1.188643   2.386566   3.698305   0.000000
+     5  O    1.329472   2.386863   2.739890   2.203939   0.000000
+     6  H    2.089054   1.085216   2.166462   2.649027   3.084828
+     7  H    2.088850   1.085228   2.166527   2.648969   3.084616
+     8  H    2.869616   2.170629   1.083282   4.003329   2.716409
+     9  H    3.495244   2.149591   1.084696   4.516367   3.812840
+    10  H    2.868738   2.170550   1.083328   4.002699   2.714894
+    11  H    1.857227   3.200114   3.691393   2.253652   0.952576
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.730627   0.000000
+     8  H    2.528912   3.070393   0.000000
+     9  H    2.489144   2.488617   1.755410   0.000000
+    10  H    3.070318   2.529415   1.751052   1.755414   0.000000
+    11  H    3.807994   3.807968   3.620451   4.761266   3.619155
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655241   -0.099286   -0.000093
+      2          6           0        0.703089   -0.762182   -0.000026
+      3          6           0        1.913274    0.167282    0.000069
+      4          8           0       -1.682590   -0.697136    0.000073
+      5          8           0       -0.612336    1.229493   -0.000063
+      6          1           0        0.715438   -1.417108    0.865199
+      7          1           0        0.715303   -1.416896   -0.865428
+      8          1           0        1.923560    0.804540    0.876024
+      9          1           0        2.825263   -0.419950   -0.000915
+     10          1           0        1.922538    0.805812   -0.875027
+     11          1           0       -1.509426    1.549853    0.000366
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0458999           3.9583431           2.9404264
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0535690832 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.52D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000608    0.000102    0.000233 Ang=  -0.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522916.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843733993     A.U. after   10 cycles
+            NFock= 10  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000006477   -0.000064222   -0.000015375
+      2        6           0.000041220    0.000035360   -0.000038843
+      3        6          -0.000049627    0.000051175    0.000033024
+      4        8           0.000017422    0.000013311   -0.000000097
+      5        8          -0.000015587   -0.000002652    0.000010053
+      6        1          -0.000011083   -0.000015422    0.000015558
+      7        1          -0.000039312    0.000010443    0.000007394
+      8        1           0.000021402   -0.000015013   -0.000018272
+      9        1           0.000036115   -0.000013856    0.000009069
+     10        1           0.000001176   -0.000010285   -0.000009346
+     11        1          -0.000008203    0.000011160    0.000006836
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000064222 RMS     0.000025350
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000035640 RMS     0.000015966
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.56D-05 DEPred=-1.57D-05 R= 9.96D-01
+ TightC=F SS=  1.41D+00  RLast= 4.03D-02 DXNew= 2.7941D+00 1.2076D-01
+ Trust test= 9.96D-01 RLast= 4.03D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02102   0.02357   0.04489   0.05406
+     Eigenvalues ---    0.06080   0.06225   0.10136   0.11747   0.15264
+     Eigenvalues ---    0.17470   0.17755   0.18560   0.24203   0.25851
+     Eigenvalues ---    0.29966   0.34597   0.38319   0.40373   0.42231
+     Eigenvalues ---    0.42600   0.44864   0.46339   0.53501   0.56669
+     Eigenvalues ---    1.084371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.81679604D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01198   -0.01198
+ Iteration  1 RMS(Cart)=  0.00038037 RMS(Int)=  0.00000014
+ Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000010
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000033
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85623   0.00000  -0.00001   0.00002   0.00002   2.85625
+    R2        2.24621   0.00001  -0.00000   0.00000   0.00000   2.24621
+    R3        2.51234  -0.00002  -0.00000  -0.00002  -0.00002   2.51232
+    R4        2.88358  -0.00001   0.00000  -0.00003  -0.00003   2.88356
+    R5        2.05076   0.00002  -0.00001   0.00007   0.00006   2.05082
+    R6        2.05078   0.00002   0.00000   0.00006   0.00006   2.05085
+    R7        2.04711   0.00003   0.00000   0.00005   0.00006   2.04716
+    R8        2.04978  -0.00004  -0.00000  -0.00009  -0.00009   2.04969
+    R9        2.04719  -0.00001  -0.00000  -0.00000  -0.00001   2.04718
+   R10        1.80011  -0.00001   0.00000  -0.00001  -0.00001   1.80009
+    A1        2.16054   0.00003  -0.00001   0.00017   0.00016   2.16071
+    A2        1.99254  -0.00003  -0.00000  -0.00014  -0.00014   1.99240
+    A3        2.13010  -0.00000   0.00001  -0.00003  -0.00002   2.13008
+    A4        2.03263  -0.00001  -0.00002   0.00002  -0.00000   2.03263
+    A5        1.84933  -0.00000   0.00004  -0.00006  -0.00002   1.84931
+    A6        1.84905   0.00003  -0.00002   0.00032   0.00030   1.84935
+    A7        1.93748   0.00001   0.00007  -0.00005   0.00002   1.93750
+    A8        1.93756  -0.00002  -0.00008  -0.00008  -0.00016   1.93740
+    A9        1.84582  -0.00001   0.00002  -0.00016  -0.00013   1.84569
+   A10        1.94540  -0.00001   0.00001  -0.00008  -0.00007   1.94533
+   A11        1.91457  -0.00002   0.00000  -0.00010  -0.00010   1.91447
+   A12        1.94524   0.00002  -0.00001   0.00009   0.00008   1.94532
+   A13        1.88728   0.00001  -0.00001   0.00007   0.00007   1.88735
+   A14        1.88217  -0.00001  -0.00001  -0.00008  -0.00008   1.88209
+   A15        1.88723   0.00001   0.00000   0.00010   0.00011   1.88734
+   A16        1.88151  -0.00001   0.00001  -0.00006  -0.00005   1.88146
+    D1       -3.14135  -0.00001   0.00012  -0.00040  -0.00028   3.14155
+    D2       -0.97753  -0.00001   0.00022  -0.00049  -0.00028  -0.97781
+    D3        0.97814  -0.00000   0.00025  -0.00056  -0.00031   0.97783
+    D4        0.00000   0.00000   0.00000   0.00000  -0.00000   0.00000
+    D5        2.16382   0.00001   0.00010  -0.00009   0.00001   2.16383
+    D6       -2.16370   0.00001   0.00014  -0.00016  -0.00002  -2.16372
+    D7       -3.14107  -0.00002   0.00005  -0.00062  -0.00057   3.14155
+    D8        0.00029  -0.00000  -0.00006  -0.00023  -0.00029  -0.00000
+    D9        1.05287  -0.00001  -0.00000  -0.00088  -0.00088   1.05199
+   D10       -3.14059  -0.00002   0.00000  -0.00090  -0.00090  -3.14149
+   D11       -1.05103  -0.00001   0.00000  -0.00078  -0.00078  -1.05181
+   D12       -1.06495  -0.00001  -0.00009  -0.00077  -0.00087  -1.06581
+   D13        1.02477  -0.00001  -0.00009  -0.00080  -0.00089   1.02389
+   D14        3.11433  -0.00000  -0.00009  -0.00068  -0.00077   3.11356
+   D15       -3.11280   0.00001  -0.00011  -0.00050  -0.00061  -3.11342
+   D16       -1.02308   0.00001  -0.00011  -0.00053  -0.00063  -1.02371
+   D17        1.06647   0.00001  -0.00010  -0.00041  -0.00051   1.06596
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000036     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.001259     0.001800     YES
+ RMS     Displacement     0.000381     0.001200     YES
+ Predicted change in Energy=-4.409549D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5115         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3295         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5259         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0852         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0833         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0847         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0833         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.79           -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              114.164          -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.046          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.4611         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              105.9587         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              105.9426         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.0097         -DE/DX =    0.0                 !
+ ! A8    A(3,2,7)              111.0142         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              105.7575         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4631         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.6969         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4539         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1331         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8407         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.1301         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8027         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            180.014          -DE/DX =    0.0                 !
+ ! D2    D(4,1,2,6)            -56.0084         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             56.0432         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)              0.0002         -DE/DX =    0.0                 !
+ ! D5    D(5,1,2,6)            123.9778         -DE/DX =    0.0                 !
+ ! D6    D(5,1,2,7)           -123.9706         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)           180.03           -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0165         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             60.3252         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -179.9425         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -60.2197         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -61.017          -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.7153         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.438          -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.3505         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -58.6182         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.1045         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Summary of Optimized Potential Surface Scan (add -266.0 to energies):
+                           1         2         3         4         5
+     Eigenvalues --    -0.83841  -0.84380  -0.84399  -0.84426  -0.84454
+           R1           1.51331   1.51129   1.51056   1.50948   1.50841
+           R2           1.18907   1.18861   1.18847   1.18828   1.18810
+           R3           1.32893   1.32967   1.32996   1.33111   1.33184
+           R4           1.53851   1.52637   1.52691   1.52771   1.52947
+           R5           1.08439   1.08412   1.08309   1.08221   1.08169
+           R6           1.08439   1.08601   1.08714   1.08764   1.08740
+           R7           1.08039   1.08382   1.08421   1.08469   1.08492
+           R8           1.08375   1.08453   1.08452   1.08440   1.08435
+           R9           1.08375   1.08292   1.08238   1.08225   1.08205
+           R10          0.95252   0.95256   0.95228   0.95234   0.95216
+           A1         123.00242 123.89033 124.12962 124.51066 124.94266
+           A2         115.20315 114.07147 113.85432 113.47855 113.04087
+           A3         121.79443 122.03450 122.00677 121.99360 122.00229
+           A4         118.19050 116.37267 116.03413 115.52721 114.74019
+           A5         104.97658 106.11842 106.29247 106.48922 106.73491
+           A6         104.97658 105.84927 105.85144 106.08505 106.44666
+           A7         111.28946 111.33705 111.59241 111.71591 111.64969
+           A8         111.28946 110.60694 110.32549 109.91167 109.72778
+           A9         105.09580 105.88234 106.12291 106.59005 107.14239
+           A10        112.04250 111.44158 111.42754 111.37261 111.24786
+           A11        110.89448 109.68600 109.70201 109.72819 109.78661
+           A12        110.89448 111.45768 111.44839 111.40090 111.35730
+           A13        107.67981 108.05333 107.94676 107.91343 107.84175
+           A14        107.67981 107.86152 107.89888 107.98494 108.12319
+           A15        107.45419 108.21869 108.29480 108.32122 108.36830
+           A16        107.59361 107.80120 107.80934 107.84493 107.89241
+           D1         180.00000-170.68798-161.09254-151.48659-141.35152
+           D2         -55.26302 -46.21482 -36.37981 -26.80747 -17.10652
+           D3          55.26302  66.00497  76.18595  86.47442  97.07785
+           D4           0.00000   9.99990  19.99981  29.99986  39.99979
+           D5         124.73698 134.47305 144.71253 154.67898 164.24479
+           D6        -124.73698-113.30715-102.72171 -92.03913 -81.57085
+           D7         180.00000 179.22414 178.71059 178.36455 178.53380
+           D8           0.00000  -0.10228  -0.22311  -0.19123  -0.16000
+           D9           0.00000  59.74966  59.45486  59.25172  59.27209
+           D10        120.34974 179.36161 178.93544 178.67307 178.56334
+           D11       -120.34974 -60.80972 -61.13613 -61.37860 -61.41887
+           D12       -121.56964 -62.00983 -62.49038 -62.67037 -62.32968
+           D13         -1.21990  57.60212  56.99021  56.75097  56.96156
+           D14        118.08061 177.43079 176.91863 176.69930 176.97936
+           D15        121.56964-179.44639 179.79361 179.22146 179.03518
+           D16       -118.08061 -59.83444 -60.72580 -61.35720 -61.67358
+           D17          1.21990  59.99423  59.20262  58.59113  58.34422
+                           6         7         8         9        10
+     Eigenvalues --    -0.84477  -0.84489  -0.84487  -0.84474  -0.84456
+           R1           1.50755   1.50667   1.50635   1.50608   1.50653
+           R2           1.18789   1.18785   1.18784   1.18798   1.18809
+           R3           1.33269   1.33298   1.33301   1.33260   1.33179
+           R4           1.53073   1.53287   1.53377   1.53489   1.53456
+           R5           1.08134   1.08131   1.08140   1.08166   1.08211
+           R6           1.08681   1.08571   1.08461   1.08347   1.08288
+           R7           1.08504   1.08505   1.08479   1.08446   1.08391
+           R8           1.08419   1.08412   1.08403   1.08398   1.08405
+           R9           1.08239   1.08252   1.08330   1.08374   1.08460
+           R10          0.95223   0.95231   0.95229   0.95242   0.95251
+           A1         125.33125 125.61961 125.65751 125.51184 125.17974
+           A2         112.65086 112.31756 112.22017 112.28126 112.56833
+           A3         122.01163 122.06272 122.11800 122.19200 122.22888
+           A4         113.84352 112.74418 111.79981 111.00347 110.64275
+           A5         106.91573 107.14396 107.27574 107.39336 107.37770
+           A6         107.00418 107.67599 108.38482 108.96738 109.39381
+           A7         111.46678 111.14101 110.78248 110.40431 110.10183
+           A8         109.62204 109.69799 109.84886 110.05406 110.32469
+           A9         107.71020 108.26761 108.64517 108.94993 108.93477
+           A10        111.19627 111.06293 110.97768 110.83667 110.75418
+           A11        109.83698 109.89154 109.96297 110.01114 110.10199
+           A12        111.28903 111.21893 111.16342 111.13502 111.11073
+           A13        107.83997 107.84667 107.94951 108.06727 108.23695
+           A14        108.22946 108.37720 108.43875 108.51250 108.48091
+           A15        108.33594 108.33646 108.24541 108.18118 108.06185
+           A16        107.97478 108.05976 108.08773 108.10706 108.05490
+           D1        -130.89893-120.11886-109.25317 -98.61552 -88.28009
+           D2          -7.35238   2.46806  12.38779  22.15618  31.90087
+           D3         107.82988 118.73739 129.52891 140.02847 149.97635
+           D4          49.99981  59.99984  69.99989  79.99982  89.99984
+           D5         173.54636-177.41324-168.35915-159.22849-149.81920
+           D6         -71.27138 -61.14391 -51.21804 -41.35619 -31.74373
+           D7         179.16284-179.85586-178.74838-177.99602-177.76184
+           D8           0.02753   0.25800   0.53505   0.67214   0.57620
+           D9          59.36046  59.38124  59.40732  59.29359  59.08900
+           D10        178.64955 178.62978 178.77594 178.75040 178.76298
+           D11        -61.38374 -61.41194 -61.36833 -61.46078 -61.55345
+           D12        -61.67874 -60.93677 -60.18968 -59.68334 -59.44890
+           D13         57.61036  58.31177  59.17893  59.77347  60.22508
+           D14        177.57707 178.27005 179.03467 179.56229 179.90865
+           D15        179.16271 179.36687 179.77370-179.99031-179.71678
+           D16        -61.54820 -61.38459 -60.85769 -60.53351 -60.04280
+           D17         58.41851  58.57369  58.99805  59.25532  59.64077
+                          11        12        13        14        15
+     Eigenvalues --    -0.84443  -0.84441  -0.84456  -0.84484  -0.84524
+           R1           1.50722   1.50804   1.50873   1.50920   1.50898
+           R2           1.18847   1.18862   1.18875   1.18863   1.18852
+           R3           1.33109   1.33032   1.33016   1.32991   1.33040
+           R4           1.53442   1.53330   1.53178   1.52988   1.52794
+           R5           1.08292   1.08386   1.08495   1.08599   1.08685
+           R6           1.08207   1.08201   1.08152   1.08230   1.08218
+           R7           1.08348   1.08304   1.08263   1.08238   1.08221
+           R8           1.08398   1.08410   1.08408   1.08431   1.08430
+           R9           1.08478   1.08505   1.08498   1.08500   1.08476
+           R10          0.95259   0.95266   0.95266   0.95263   0.95260
+           A1         124.89521 124.65436 124.66013 124.75147 125.09312
+           A2         112.85828 113.10662 113.14802 113.05655 112.73769
+           A3         122.22496 122.22790 122.18907 122.19189 122.16695
+           A4         110.52358 110.74709 111.17803 111.61914 112.10241
+           A5         107.29318 107.09089 106.89114 106.66192 106.55647
+           A6         109.66097 109.74410 109.63822 109.46936 109.13760
+           A7         109.85581 109.74907 109.75465 109.94897 110.21057
+           A8         110.59654 110.85453 111.10708 111.31029 111.47551
+           A9         108.83608 108.55597 108.13503 107.64707 107.11932
+           A10        110.66280 110.62766 110.62119 110.69576 110.78600
+           A11        110.08613 110.11213 110.12277 110.16066 110.16331
+           A12        111.13341 111.14592 111.14441 111.09486 111.06989
+           A13        108.37087 108.47769 108.55622 108.59823 108.61791
+           A14        108.47765 108.41997 108.34668 108.23329 108.09491
+           A15        108.02024 107.96882 107.96183 107.96839 108.01687
+           A16        108.06266 108.04444 108.03463 108.04271 108.03568
+           D1         -78.33790 -68.80655 -59.40416 -50.10374 -40.53702
+           D2          41.42379  50.83005  60.36207  70.00865  80.10889
+           D3         159.47863 168.48105 177.34567-173.79590-164.53629
+           D4          99.99993 110.00012 119.99989 129.99998 139.99995
+           D5        -140.23838-130.36329-120.23388-109.88764 -99.35414
+           D6         -22.18354 -12.71229  -3.25028   6.30781  16.00068
+           D7        -178.03455-178.78196-179.74546 179.15778 178.40481
+           D8           0.35390   0.05762  -0.32468  -0.74152  -1.07616
+           D9          58.60670  57.96338  57.28662  56.80440  56.63389
+           D10        178.37891 177.86287 177.28664 176.92922 176.84320
+           D11        -61.98532 -62.54059 -63.11958 -63.47586 -63.51560
+           D12        -59.60027 -60.06486 -60.76209 -61.35685 -61.87171
+           D13         60.17194  59.83464  59.23793  58.76796  58.33759
+           D14        179.80771 179.43118 178.83172 178.36289 177.97879
+           D15       -179.76057-179.97175 179.69126 179.44959 179.31811
+           D16        -59.98835 -60.07225 -60.30873 -60.42559 -60.47259
+           D17         59.64741  59.52429  59.28506  59.16934  59.16861
+                          16        17        18        19        20
+     Eigenvalues --    -0.84570  -0.84613  -0.84643  -0.84655  -0.84643
+           R1           1.50849   1.50788   1.50730   1.50719   1.50730
+           R2           1.18824   1.18786   1.18776   1.18756   1.18775
+           R3           1.33095   1.33154   1.33209   1.33227   1.33212
+           R4           1.52615   1.52445   1.52391   1.52330   1.52388
+           R5           1.08736   1.08742   1.08685   1.08599   1.08485
+           R6           1.08299   1.08366   1.08490   1.08580   1.08694
+           R7           1.08217   1.08241   1.08269   1.08321   1.08364
+           R8           1.08439   1.08462   1.08448   1.08470   1.08445
+           R9           1.08446   1.08423   1.08359   1.08317   1.08268
+           R10          0.95249   0.95237   0.95230   0.95224   0.95228
+           A1         125.43399 125.76302 126.00271 126.07680 125.98978
+           A2         112.38349 112.03110 111.78855 111.69569 111.80133
+           A3         122.17750 122.20125 122.20723 122.22752 122.20722
+           A4         112.51718 112.79720 112.96799 113.00312 112.97865
+           A5         106.51535 106.63500 106.93790 107.36975 107.82954
+           A6         108.74669 108.32736 107.83033 107.35018 106.92420
+           A7         110.56866 110.90687 111.22562 111.44560 111.57215
+           A8         111.57508 111.61391 111.57394 111.44148 111.22254
+           A9         106.62208 106.21949 105.93293 105.85096 105.94110
+           A10        110.90098 111.01514 111.06384 111.08960 111.05454
+           A11        110.16158 110.14463 110.12255 110.11022 110.12090
+           A12        111.04000 111.05262 111.05160 111.08642 111.06495
+           A13        108.60964 108.55218 108.49388 108.37748 108.29305
+           A14        107.94669 107.80878 107.71938 107.68696 107.71450
+           A15        108.08690 108.16817 108.28986 108.38847 108.49310
+           A16        108.05702 108.07604 108.07921 108.09077 108.08502
+           D1         -30.80423 -20.77293 -10.44277   0.01023  10.46497
+           D2          90.50188 101.20376 112.24879 123.30707 134.23729
+           D3        -154.93386-144.83834-134.21080-123.26744-112.21990
+           D4         150.00006 159.99988 170.00013-179.99988-169.99988
+           D5         -88.69383 -78.02343 -67.30832 -56.70304 -46.22755
+           D6          25.87043  35.93447  46.23209  56.72245  67.31526
+           D7         177.99758 178.12766 178.89472 180.00189-178.87499
+           D8          -1.22818  -1.13126  -0.68183  -0.00776   0.68049
+           D9          57.03485  57.82295  58.89487  59.90273  60.97689
+           D10        177.30708 178.08612 179.10205 179.97274-179.07435
+           D11        -62.98457 -62.10694 -60.95399 -59.94554 -58.86851
+           D12        -61.92858 -61.71328 -61.37362 -61.10917 -60.70984
+           D13         58.34364  58.54989  58.83356  58.96084  59.23892
+           D14        178.05200 178.35683 178.77752 179.04256 179.44476
+           D15        179.58579-179.94049-179.42378-179.11381-178.76708
+           D16        -60.14199 -59.67732 -59.21659 -59.04380 -58.81832
+           D17         59.56637  60.12962  60.72737  61.03792  61.38752
+                          21        22        23        24        25
+     Eigenvalues --    -0.84613  -0.84570  -0.84524  -0.84484  -0.84456
+           R1           1.50792   1.50850   1.50918   1.50907   1.50878
+           R2           1.18786   1.18832   1.18839   1.18881   1.18873
+           R3           1.33161   1.33093   1.33043   1.32995   1.33012
+           R4           1.52442   1.52638   1.52754   1.53036   1.53170
+           R5           1.08383   1.08288   1.08230   1.08188   1.08177
+           R6           1.08727   1.08749   1.08669   1.08602   1.08495
+           R7           1.08416   1.08445   1.08485   1.08485   1.08506
+           R8           1.08465   1.08421   1.08456   1.08393   1.08411
+           R9           1.08234   1.08220   1.08211   1.08246   1.08265
+           R10          0.95238   0.95250   0.95262   0.95267   0.95267
+           A1         125.76634 125.44825 125.10484 124.78722 124.65309
+           A2         112.02895 112.38526 112.72088 113.04796 113.14787
+           A3         122.20035 122.16122 122.17205 122.16480 122.19605
+           A4         112.79059 112.52888 112.07278 111.66136 111.13345
+           A5         108.31405 108.76412 109.15678 109.45469 109.65594
+           A6         106.64570 106.50229 106.55057 106.67651 106.91037
+           A7         111.61706 111.57777 111.49335 111.30958 111.11795
+           A8         110.91338 110.55706 110.20880 109.91874 109.75893
+           A9         106.21936 106.61348 107.11997 107.63445 108.12879
+           A10        111.05479 111.03653 111.08867 111.09384 111.13585
+           A11        110.14206 110.15550 110.17089 110.14394 110.13469
+           A12        111.01786 110.89442 110.79203 110.66885 110.63318
+           A13        108.15990 108.10329 107.98215 108.01064 107.95711
+           A14        107.80934 107.93570 108.09977 108.22291 108.33722
+           A15        108.55744 108.62121 108.61386 108.61317 108.55446
+           A16        108.07531 108.05259 108.03190 108.02553 108.02444
+           D1          20.75070  30.82356  40.53525  50.04762  59.38101
+           D2         144.80589 154.97747 164.55076 173.75752-177.37301
+           D3        -101.23736 -90.46651 -80.08729 -70.06142 -60.37686
+           D4        -159.99981-149.99980-139.99999-129.99989-120.00008
+           D5         -35.94462 -25.84589 -15.98448  -6.29000   3.24590
+           D6          78.01214  88.71012  99.37746 109.89107 120.24205
+           D7        -178.17214-177.97749-178.43723-179.18903 179.78503
+           D8           1.10820   1.23019   1.04546   0.76487   0.38667
+           D9          61.99767  63.00637  63.43879  63.54623  63.11415
+           D10       -178.20601-177.27100-176.94639-176.81762-177.29567
+           D11        -57.93618 -56.99254 -56.73330 -56.70232 -57.28246
+           D12        -60.21898 -59.57794 -59.26193 -59.10976 -59.28951
+           D13         59.57735  60.14469  60.35289  60.52639  60.30066
+           D14        179.84718-179.57686-179.43402-179.35832-179.68613
+           D15       -178.45234-178.04695-178.08312-178.26751-178.83804
+           D16        -58.65601 -58.32432 -58.46830 -58.63136 -59.24786
+           D17         61.61381  61.95414  61.74479  61.48393  60.76535
+                          26        27        28        29        30
+     Eigenvalues --    -0.84441  -0.84443  -0.84456  -0.84474  -0.84487
+           R1           1.50810   1.50713   1.50655   1.50616   1.50638
+           R2           1.18866   1.18846   1.18822   1.18800   1.18782
+           R3           1.33035   1.33122   1.33185   1.33259   1.33299
+           R4           1.53340   1.53427   1.53488   1.53470   1.53383
+           R5           1.08183   1.08213   1.08271   1.08353   1.08464
+           R6           1.08366   1.08313   1.08212   1.08169   1.08147
+           R7           1.08492   1.08496   1.08439   1.08385   1.08329
+           R8           1.08415   1.08384   1.08401   1.08395   1.08407
+           R9           1.08303   1.08353   1.08394   1.08448   1.08479
+           R10          0.95263   0.95251   0.95247   0.95236   0.95226
+           A1         124.64961 124.93028 125.19180 125.50962 125.65378
+           A2         113.11917 112.82336 112.57071 112.29760 112.21737
+           A3         122.21900 122.22484 122.21394 122.17702 122.12474
+           A4         110.73003 110.48561 110.58753 111.00088 111.76480
+           A5         109.76711 109.68336 109.42433 108.99246 108.38890
+           A6         107.09477 107.31018 107.38267 107.39704 107.27154
+           A7         110.86578 110.59739 110.35090 110.08418 109.84822
+           A8         109.73345 109.85714 110.07955 110.40207 110.77549
+           A9         108.55037 108.83346 108.95115 108.89428 108.69036
+           A10        111.15303 111.12154 111.12605 111.13201 111.15698
+           A11        110.10550 110.09691 110.06681 110.02046 109.95964
+           A12        110.60957 110.67355 110.73573 110.84676 110.98249
+           A13        107.98122 108.01725 108.08896 108.17760 108.24520
+           A14        108.43493 108.45149 108.50181 108.48759 108.44437
+           A15        108.46856 108.39032 108.22847 108.07905 107.94923
+           A16        108.04503 108.05792 108.08726 108.10122 108.09482
+           D1          68.74823  78.33834  88.26063  98.57532 109.27136
+           D2        -168.52095-159.48717-149.97863-140.01623-129.53087
+           D3         -50.86211 -41.41357 -31.86426 -22.19443 -12.33677
+           D4        -110.00013-100.00010 -89.99991 -79.99992 -69.99981
+           D5          12.73070  22.17439  31.76083  41.40853  51.19797
+           D6         130.38954 140.24799 149.87520 159.23034 168.39206
+           D7         178.81769 178.07745 177.74569 177.97424 178.75663
+           D8           0.03475  -0.31229  -0.57415  -0.65553  -0.54409
+           D9          62.58528  61.99923  61.57539  61.40861  61.36759
+           D10       -177.80245-178.36930-178.72034-178.80287-178.78325
+           D11        -57.93015 -58.55908 -59.09130 -59.31902 -59.41409
+           D12        -59.50482 -59.63682 -59.63808 -59.35727 -58.98066
+           D13         60.10744  59.99465  60.06619  60.43125  60.86851
+           D14        179.97975 179.80487 179.69523 179.91510-179.76233
+           D15       -179.40177-179.79526-179.92880-179.61296-179.06867
+           D16        -59.78951 -60.16378 -60.22453 -59.82444 -59.21950
+           D17         60.08279  59.64643  59.40451  59.65941  60.14965
+                          31        32        33        34        35
+     Eigenvalues --    -0.84489  -0.84477  -0.84455  -0.84426  -0.84399
+           R1           1.50675   1.50750   1.50831   1.50937   1.51040
+           R2           1.18784   1.18792   1.18809   1.18827   1.18847
+           R3           1.33300   1.33256   1.33183   1.33096   1.33021
+           R4           1.53260   1.53099   1.52939   1.52795   1.52685
+           R5           1.08573   1.08678   1.08745   1.08761   1.08716
+           R6           1.08130   1.08142   1.08174   1.08229   1.08310
+           R7           1.08266   1.08227   1.08205   1.08217   1.08245
+           R8           1.08411   1.08423   1.08438   1.08447   1.08456
+           R9           1.08501   1.08507   1.08498   1.08468   1.08428
+           R10          0.95229   0.95231   0.95237   0.95243   0.95251
+           A1         125.61508 125.35247 124.96166 124.52073 124.14955
+           A2         112.33063 112.63383 113.03191 113.46332 113.82364
+           A3         122.05421 122.00814 121.99207 121.99952 122.01561
+           A4         112.77601 113.80808 114.74122 115.48122 116.04170
+           A5         107.70257 107.02741 106.45221 106.09764 105.89623
+           A6         107.11682 106.91898 106.73583 106.52397 106.30829
+           A7         109.70729 109.65729 109.73502 109.93926 110.24562
+           A8         111.13369 111.44316 111.64200 111.69281 111.59498
+           A9         108.23199 107.71003 107.13512 106.58861 106.13743
+           A10        111.21519 111.27910 111.34507 111.40015 111.44136
+           A11        109.89448 109.83527 109.78667 109.74427 109.71683
+           A12        111.08532 111.18911 111.26760 111.34073 111.40001
+           A13        108.31745 108.35512 108.36404 108.33571 108.27947
+           A14        108.36174 108.24420 108.12367 108.00018 107.90821
+           A15        107.85883 107.82555 107.83763 107.90093 107.97364
+           A16        108.04602 107.98134 107.91223 107.86038 107.82218
+           D1         120.09737 130.84706 141.36051 151.45372 161.19897
+           D2        -118.70913-107.84322 -97.05502 -86.49202 -76.14341
+           D3          -2.48168   7.35156  17.12404  26.80921  36.46500
+           D4         -59.99989 -49.99993 -39.99978 -29.99983 -19.99992
+           D5          61.19361  71.30978  81.58470  92.05443 102.65770
+           D6         177.42106-173.49544-164.23625-154.64434-144.73389
+           D7         179.83712-179.17044-178.50321-178.36476-178.64188
+           D8          -0.25617   0.01489   0.18236   0.22307   0.18798
+           D9          61.40712  61.41465  61.41384  61.42433  61.20375
+           D10       -178.65883-178.60214-178.58150-178.59910-178.88173
+           D11        -59.37915 -59.33662 -59.28288 -59.20301 -59.37538
+           D12        -58.63951 -58.41890 -58.36244 -58.55093 -59.13716
+           D13         61.29454  61.56430  61.64222  61.42564  60.77737
+           D14       -179.42578-179.17017-179.05917-179.17827-179.71628
+           D15       -178.29295-177.58530-176.98842-176.66071-176.82164
+           D16        -58.35890 -57.60210 -56.98376 -56.68414 -56.90712
+           D17         60.92078  61.66343  62.31485  62.71195  62.59923
+                          36        37
+     Eigenvalues --    -0.84380  -0.84373
+           R1           1.51118   1.51145
+           R2           1.18857   1.18864
+           R3           1.32963   1.32947
+           R4           1.52613   1.52593
+           R5           1.08635   1.08522
+           R6           1.08408   1.08523
+           R7           1.08288   1.08328
+           R8           1.08458   1.08470
+           R9           1.08381   1.08333
+           R10          0.95255   0.95258
+           A1         123.88366 123.78996
+           A2         114.06985 114.16403
+           A3         122.04284 122.04600
+           A4         116.34960 116.46105
+           A5         105.86009 105.95874
+           A6         106.11864 105.94259
+           A7         110.61511 111.00969
+           A8         111.35984 111.01425
+           A9         105.86227 105.75755
+           A10        111.45742 111.46306
+           A11        109.70276 109.69686
+           A12        111.43964 111.45393
+           A13        108.21348 108.13309
+           A14        107.84459 107.84066
+           A15        108.06054 108.13008
+           A16        107.81106 107.80274
+           D1         170.68434 180.01398
+           D2         -66.00492 -56.00839
+           D3          46.19704  56.04318
+           D4          -9.99980   0.00016
+           D5         113.31095 123.97780
+           D6        -134.48710-123.97064
+           D7        -179.22838 180.03002
+           D8           0.10159   0.01647
+           D9          60.79684  60.32524
+           D10       -179.37013-179.94246
+           D11        -59.73943 -60.21974
+           D12        -60.01119 -61.01704
+           D13         59.82184  58.71526
+           D14        179.45253 178.43799
+           D15       -177.44227-178.35051
+           D16        -57.60924 -58.61821
+           D17         62.02146  61.10451
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028394    0.247702    0.580916
+      2          6           0       -1.476054    0.392997    0.585081
+      3          6           0       -2.121826    0.817258   -0.730758
+      4          8           0        0.663944   -0.075611    1.531924
+      5          8           0        0.597629    0.514069   -0.590628
+      6          1           0       -1.867141   -0.562210    0.920229
+      7          1           0       -1.705123    1.099298    1.376527
+      8          1           0       -1.921624    0.101977   -1.519296
+      9          1           0       -3.196784    0.888222   -0.604282
+     10          1           0       -1.756426    1.783120   -1.058158
+     11          1           0        1.537512    0.394878   -0.491555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511454   0.000000
+     3  C    2.582311   1.525927   0.000000
+     4  O    1.188643   2.386566   3.698305   0.000000
+     5  O    1.329472   2.386863   2.739890   2.203939   0.000000
+     6  H    2.089054   1.085216   2.166462   2.649027   3.084828
+     7  H    2.088850   1.085228   2.166527   2.648969   3.084616
+     8  H    2.869616   2.170629   1.083282   4.003329   2.716409
+     9  H    3.495244   2.149591   1.084696   4.516367   3.812840
+    10  H    2.868738   2.170550   1.083328   4.002699   2.714894
+    11  H    1.857227   3.200114   3.691393   2.253652   0.952576
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.730627   0.000000
+     8  H    2.528912   3.070393   0.000000
+     9  H    2.489144   2.488617   1.755410   0.000000
+    10  H    3.070318   2.529415   1.751052   1.755414   0.000000
+    11  H    3.807994   3.807968   3.620451   4.761266   3.619155
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655241   -0.099286   -0.000093
+      2          6           0        0.703089   -0.762182   -0.000026
+      3          6           0        1.913274    0.167282    0.000069
+      4          8           0       -1.682590   -0.697136    0.000073
+      5          8           0       -0.612336    1.229493   -0.000063
+      6          1           0        0.715438   -1.417108    0.865199
+      7          1           0        0.715303   -1.416896   -0.865428
+      8          1           0        1.923560    0.804540    0.876024
+      9          1           0        2.825263   -0.419950   -0.000915
+     10          1           0        1.922538    0.805812   -0.875027
+     11          1           0       -1.509426    1.549853    0.000366
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0458999           3.9583431           2.9404264
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A)
+       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A)
+ Beta  Orbitals:
+       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A)
+       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A)
+ The electronic state is 1-A.
+ Alpha  occ. eigenvalues --  -20.61664 -20.54749 -11.38243 -11.24463 -11.22430
+ Alpha  occ. eigenvalues --   -1.47680  -1.36516  -1.06616  -0.90890  -0.82427
+ Alpha  occ. eigenvalues --   -0.70175  -0.67279  -0.66254  -0.59538  -0.58626
+ Alpha  occ. eigenvalues --   -0.55465  -0.52321  -0.51760  -0.46982  -0.43995
+ Alpha virt. eigenvalues --    0.19279   0.21967   0.25477   0.29353   0.30592
+ Alpha virt. eigenvalues --    0.31385   0.35297   0.39152   0.43298   0.48433
+ Alpha virt. eigenvalues --    0.55610   0.72287   0.74476   0.75805   0.77969
+ Alpha virt. eigenvalues --    0.82871   0.90356   0.92717   0.96447   0.97243
+ Alpha virt. eigenvalues --    1.04297   1.08056   1.12245   1.13901   1.15594
+ Alpha virt. eigenvalues --    1.16450   1.19821   1.23447   1.24352   1.25420
+ Alpha virt. eigenvalues --    1.26901   1.35065   1.37051   1.59443   1.60131
+ Alpha virt. eigenvalues --    1.69571   1.75803   1.79927   1.82504   1.99218
+ Alpha virt. eigenvalues --    2.05337   2.07891   2.08169   2.12224   2.18205
+ Alpha virt. eigenvalues --    2.22338   2.24930   2.29918   2.33113   2.43150
+ Alpha virt. eigenvalues --    2.59452   2.64228   2.65579   2.66284   2.78716
+ Alpha virt. eigenvalues --    2.83916   2.90695   3.02473   3.10491   3.25134
+ Alpha virt. eigenvalues --    3.38848   3.49771   4.27223   4.52150   4.56422
+ Alpha virt. eigenvalues --    4.72765   4.96674
+  Beta  occ. eigenvalues --  -20.61664 -20.54749 -11.38243 -11.24463 -11.22430
+  Beta  occ. eigenvalues --   -1.47680  -1.36516  -1.06616  -0.90890  -0.82427
+  Beta  occ. eigenvalues --   -0.70175  -0.67279  -0.66254  -0.59538  -0.58626
+  Beta  occ. eigenvalues --   -0.55465  -0.52321  -0.51760  -0.46982  -0.43995
+  Beta virt. eigenvalues --    0.19279   0.21967   0.25477   0.29353   0.30592
+  Beta virt. eigenvalues --    0.31385   0.35297   0.39152   0.43298   0.48433
+  Beta virt. eigenvalues --    0.55610   0.72287   0.74476   0.75805   0.77969
+  Beta virt. eigenvalues --    0.82871   0.90356   0.92717   0.96447   0.97243
+  Beta virt. eigenvalues --    1.04297   1.08056   1.12245   1.13901   1.15594
+  Beta virt. eigenvalues --    1.16450   1.19821   1.23447   1.24352   1.25420
+  Beta virt. eigenvalues --    1.26901   1.35065   1.37051   1.59443   1.60131
+  Beta virt. eigenvalues --    1.69571   1.75803   1.79927   1.82504   1.99218
+  Beta virt. eigenvalues --    2.05337   2.07891   2.08169   2.12224   2.18205
+  Beta virt. eigenvalues --    2.22338   2.24930   2.29918   2.33113   2.43150
+  Beta virt. eigenvalues --    2.59452   2.64228   2.65579   2.66284   2.78716
+  Beta virt. eigenvalues --    2.83916   2.90695   3.02473   3.10491   3.25134
+  Beta virt. eigenvalues --    3.38848   3.49771   4.27223   4.52150   4.56422
+  Beta virt. eigenvalues --    4.72765   4.96674
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    4.094792   0.371408  -0.042936   0.603413   0.300949  -0.033982
+     2  C    0.371408   5.236639   0.294476  -0.076338  -0.089018   0.392829
+     3  C   -0.042936   0.294476   5.113675   0.002730  -0.001301  -0.034116
+     4  O    0.603413  -0.076338   0.002730   8.116398  -0.091414   0.000211
+     5  O    0.300949  -0.089018  -0.001301  -0.091414   8.323050   0.001773
+     6  H   -0.033982   0.392829  -0.034116   0.000211   0.001773   0.486253
+     7  H   -0.033999   0.392817  -0.034111   0.000211   0.001775  -0.020724
+     8  H   -0.003149  -0.036233   0.395125  -0.000006   0.001520  -0.002119
+     9  H    0.003540  -0.034649   0.391156  -0.000043   0.000098  -0.002852
+    10  H   -0.003156  -0.036252   0.395131  -0.000006   0.001522   0.003490
+    11  H   -0.009752   0.007978  -0.000420   0.008896   0.247658  -0.000220
+               7          8          9         10         11
+     1  C   -0.033999  -0.003149   0.003540  -0.003156  -0.009752
+     2  C    0.392817  -0.036233  -0.034649  -0.036252   0.007978
+     3  C   -0.034111   0.395125   0.391156   0.395131  -0.000420
+     4  O    0.000211  -0.000006  -0.000043  -0.000006   0.008896
+     5  O    0.001775   0.001520   0.000098   0.001522   0.247658
+     6  H   -0.020724  -0.002119  -0.002852   0.003490  -0.000220
+     7  H    0.486300   0.003489  -0.002862  -0.002111  -0.000220
+     8  H    0.003489   0.515375  -0.026762  -0.025771  -0.000098
+     9  H   -0.002862  -0.026762   0.530154  -0.026765   0.000010
+    10  H   -0.002111  -0.025771  -0.026765   0.515364  -0.000098
+    11  H   -0.000220  -0.000098   0.000010  -0.000098   0.280564
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+               7          8          9         10         11
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C    0.752873   0.000000
+     2  C   -0.423657   0.000000
+     3  C   -0.479408   0.000000
+     4  O   -0.564051   0.000000
+     5  O   -0.696611   0.000000
+     6  H    0.209459   0.000000
+     7  H    0.209436   0.000000
+     8  H    0.178631   0.000000
+     9  H    0.168976   0.000000
+    10  H    0.178652   0.000000
+    11  H    0.465701   0.000000
+ Sum of Mulliken charges =  -0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.752873   0.000000
+     2  C   -0.004762   0.000000
+     3  C    0.046850   0.000000
+     4  O   -0.564051   0.000000
+     5  O   -0.230910   0.000000
+ Electronic spatial extent (au):  <R**2>=            433.8576
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              1.5784    Y=              0.9998    Z=              0.0004  Tot=              1.8684
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -32.1228   YY=            -30.1481   ZZ=            -29.1955
+   XY=             -6.2864   XZ=             -0.0007   YZ=              0.0016
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -1.6340   YY=              0.3407   ZZ=              1.2933
+   XY=             -6.2864   XZ=             -0.0007   YZ=              0.0016
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=             -3.5801  YYY=              5.5863  ZZZ=              0.0016  XYY=             -5.4945
+  XXY=             12.0059  XXZ=              0.0015  XZZ=             -2.9904  YZZ=              0.3717
+  YYZ=              0.0020  XYZ=             -0.0020
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=           -364.6478 YYYY=           -137.1470 ZZZZ=            -37.9889 XXXY=            -24.4890
+ XXXZ=             -0.0058 YYYX=            -14.4064 YYYZ=              0.0021 ZZZX=              0.0026
+ ZZZY=              0.0015 XXYY=            -74.8424 XXZZ=            -65.7360 YYZZ=            -28.4843
+ XXYZ=              0.0068 YYXZ=             -0.0045 ZZXY=             -0.1387
+ N-N= 1.800535690832D+02 E-N=-9.874374079664D+02  KE= 2.664042200412D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  C(13)              0.00000       0.00000       0.00000       0.00000
+     4  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     5  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+     9  H(1)               0.00000       0.00000       0.00000       0.00000
+    10  H(1)               0.00000       0.00000       0.00000       0.00000
+    11  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     4 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     5 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     9 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    10 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    11 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ 1\1\GINC-SFX3\Scan\UHF\6-31G(d)\C3H6O2\HF6839\26-Dec-2022\0\\# opt=mod
+ redundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient\\Dihedr
+ al Scan at UHF/6-31G*\\0,1\C,0.0283938344,0.24770233,0.5809160104\C,-1
+ .4760543351,0.3929970883,0.5850812399\C,-2.1218264854,0.8172577554,-0.
+ 7307580877\O,0.6639441214,-0.0756111889,1.5319236578\O,0.5976290801,0.
+ 5140694747,-0.5906277027\H,-1.8671414981,-0.5622104246,0.9202291179\H,
+ -1.7051229459,1.0992981534,1.3765274109\H,-1.9216237946,0.1019766756,-
+ 1.5192959918\H,-3.1967838009,0.8882219622,-0.604282444\H,-1.7564260186
+ ,1.7831204571,-1.0581584586\H,1.5375118445,0.3948777176,-0.4915547521\
+ \Version=ES64L-G16RevB.01\State=1-A\HF=-266.83841,-266.8438028,-266.84
+ 39932,-266.8442621,-266.844545,-266.8447734,-266.8448908,-266.8448724,
+ -266.8447397,-266.8445613,-266.8444283,-266.8444148,-266.8445554,-266.
+ 844843,-266.8452433,-266.8456973,-266.8461252,-266.8464348,-266.846547
+ 9,-266.8464348,-266.8461252,-266.8456971,-266.845243,-266.844843,-266.
+ 8445555,-266.8444148,-266.844428,-266.8445616,-266.8447399,-266.844872
+ 3,-266.844891,-266.8447737,-266.8445451,-266.8442623,-266.8439939,-266
+ .843803,-266.843734\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
+ ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0
+ .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
+ ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.
+ ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
+ 0.,0.,0.,0.,0.\RMSD=6.098e-09,8.956e-09,7.872e-09,4.849e-09,6.450e-09,
+ 6.458e-09,6.675e-09,8.139e-09,9.438e-09,7.162e-09,5.526e-09,9.965e-09,
+ 8.200e-09,4.019e-09,4.898e-09,4.620e-09,8.623e-09,7.691e-09,3.787e-09,
+ 5.393e-09,3.656e-09,6.975e-09,5.733e-09,5.232e-09,5.417e-09,9.696e-09,
+ 6.364e-09,3.856e-09,4.285e-09,6.979e-09,4.122e-09,6.351e-09,7.382e-09,
+ 4.089e-09,9.392e-09,8.920e-09,4.900e-09\PG=C01 [X(C3H6O2)]\\@
+
+
+ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE
+ HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.
+ Job cpu time:       0 days  0 hours 18 minutes  2.7 seconds.
+ Elapsed time:       0 days  0 hours  5 minutes 46.9 seconds.
+ File lengths (MBytes):  RWF=     14 Int=      0 D2E=      0 Chk=      4 Scr=      1
+ Normal termination of Gaussian 16 at Mon Dec 26 16:45:35 2022.
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/CT_CT_C_OH_Gaussian_multiplicity_1.txt b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/CT_CT_C_OH_Gaussian_multiplicity_1.txt
new file mode 100644
index 0000000..6ea074b
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/CT_CT_C_OH_Gaussian_multiplicity_1.txt
@@ -0,0 +1,54 @@
+#!/bin/bash
+
+#SBATCH --job-name 4c_m1_CT_CT_C_OH
+#SBATCH -q primary
+#SBATCH -N 1
+#SBATCH -n 4
+#SBATCH --mem=32G
+#SBATCH --constraint=intel
+#SBATCH --mail-type=ALL
+#SBATCH --mail-user=XXX@YYY.edu
+#SBATCH -o output_%j.out
+#SBATCH -e errors_%j.err
+#SBATCH -t 168:0:0
+
+echo  "Running on host" hostname
+echo  "Time is" date
+
+source ~/.bashrc
+
+module swap gnu7 intel/2019
+
+
+JOB=CT_CT_C_OH_multiplicity_1
+DIR=examples/protonated_fragment__CT_CT_C_OH/src/guassian_runs_multiplicity_1/CT_CT_C_OH_Gaussian_multiplicity_1.txt
+
+
+g16<< EOF > $DIR/$JOB.log
+
+
+
+
+%chk=$JOB.chk
+%nproc=4
+%mem=32GB
+# opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient
+
+Dihedral Scan at UHF/6-31G*
+
+0 1
+C         0.0000    0.0000    0.0000
+C        -1.5000    0.0000    0.0000
+C        -2.2000    1.2124    0.0000
+O         0.7000   -1.2124   -0.0000
+O         0.7710    1.1685    0.0000
+H        -1.8198   -0.4847   -0.8141
+H        -1.8198   -0.4847    0.8141
+H        -1.5440    1.9671    0.0000
+H        -2.7722    1.2580   -0.8188
+H        -2.7722    1.2580    0.8188
+H         1.7395    0.9195    0.0000
+
+D 3 2 1 5 S 36 10.0
+
+EOF
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH.mol2 b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH.mol2
new file mode 100644
index 0000000..4bd6de0
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+TMP
+   11   10    1    0    0
+SMALL
+NO_CHARGES
+****
+Energy = 0
+
+@<TRIPOS>ATOM
+      1  C          0.0000    0.0000    0.0000    C    1  TMP        0.000000
+      2  C         -1.5000    0.0000    0.0000    C    1  TMP        0.000000
+      3  C         -2.2000    1.2124    0.0000    C    1  TMP        0.000000
+      4  O          0.7000   -1.2124   -0.0000    O    1  TMP        0.000000
+      5  O          0.7710    1.1685    0.0000    O    1  TMP        0.000000
+      6  H         -1.8198   -0.4847   -0.8141    H    1  TMP        0.000000
+      7  H         -1.8198   -0.4847    0.8141    H    1  TMP        0.000000
+      8  H         -1.5440    1.9671    0.0000    H    1  TMP        0.000000
+      9  H         -2.7722    1.2580   -0.8188    H    1  TMP        0.000000
+     10  H         -2.7722    1.2580    0.8188    H    1  TMP        0.000000
+     11  H          1.7395    0.9195    0.0000    H    1  TMP        0.000000
+@<TRIPOS>BOND
+    1     1     2  1
+    2     1     4  2
+    3     1     5  1
+    4     2     3  1
+    5     2     6  1
+    6     2     7  1
+    7     3     8  1
+    8     3     9  1
+    9     3    10  1
+   10     5    11  1
+
+@<TRIPOS>SUBSTRUCTURE
+1 ****        1 TEMP                        0 ****  **** 0 ROOT
+
+#generated by VMD
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH_bad_element_order.mol2 b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH_bad_element_order.mol2
new file mode 100644
index 0000000..8bbae88
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH_bad_element_order.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+TMP
+   11   10    1    0    0
+SMALL
+NO_CHARGES
+****
+Energy = 0
+
+@<TRIPOS>ATOM
+      1  C          0.0000    0.0000    0.0000    C    1  TMP        0.000000
+      2  C         -1.5000    0.0000    0.0000    C    1  TMP        0.000000
+      3  O         -2.2000    1.2124    0.0000    O    1  TMP        0.000000
+      4  C          0.7000   -1.2124   -0.0000    C    1  TMP        0.000000
+      5  O          0.7710    1.1685    0.0000    O    1  TMP        0.000000
+      6  H         -1.8198   -0.4847   -0.8141    H    1  TMP        0.000000
+      7  H         -1.8198   -0.4847    0.8141    H    1  TMP        0.000000
+      8  H         -1.5440    1.9671    0.0000    H    1  TMP        0.000000
+      9  H         -2.7722    1.2580   -0.8188    H    1  TMP        0.000000
+     10  H         -2.7722    1.2580    0.8188    H    1  TMP        0.000000
+     11  H          1.7395    0.9195    0.0000    H    1  TMP        0.000000
+@<TRIPOS>BOND
+    1     1     2  1
+    2     1     3  2
+    3     1     5  1
+    4     2     4  1
+    5     2     6  1
+    6     2     7  1
+    7     4     8  1
+    8     4     9  1
+    9     4    10  1
+   10     5    11  1
+
+@<TRIPOS>SUBSTRUCTURE
+1 ****        1 TEMP                        0 ****  **** 0 ROOT
+
+#generated by VMD
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log
new file mode 100644
index 0000000..b221b50
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log
@@ -0,0 +1,31966 @@
+ Entering Gaussian System, Link 0=g16
+ Initial command:
+ /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe "/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/protonated_fragment__CT_CT_C_OH/version_1/Gau-194578.inp" -scrdir="/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/protonated_fragment__CT_CT_C_OH/version_1/"
+ Entering Link 1 = /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe PID=    194579.
+
+ Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
+
+ This is part of the Gaussian(R) 16 program.  It is based on
+ the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+                    RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 16, Revision B.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
+ G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
+ J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
+ J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
+ F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
+ T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
+ G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
+ J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
+ T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
+ F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
+ V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
+ J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
+ J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
+ J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
+
+ ******************************************
+ Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
+                26-Dec-2022
+ ******************************************
+ %chk=CT_CT_C_OH_version_1.chk
+ %nproc=4
+ Will use up to    4 processors via shared memory.
+ %mem=32GB
+ ----------------------------------------------------------------------
+ # opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrien
+ t
+ ----------------------------------------------------------------------
+ 1/18=120,19=15,38=1/1,3;
+ 2/9=2110,12=2,17=6,18=5,40=1/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4//1;
+ 5/5=2,7=1000,38=5/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(2);
+ 2/9=2110/2;
+ 99//99;
+ 2/9=2110/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4/5=5,16=3,69=1/1;
+ 5/5=2,7=1000,38=5/2;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(-5);
+ 2/9=2110/2;
+ 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
+ 99/9=1/99;
+ ---------------------------
+ Dihedral Scan at UHF/6-31G*
+ ---------------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ C                     0.        0.        0.
+ C                    -1.5       0.        0.
+ C                    -2.2       1.2124    0.
+ O                     0.7      -1.2124    0.
+ O                     0.771     1.1685    0.
+ H                    -1.8198   -0.4847   -0.8141
+ H                    -1.8198   -0.4847    0.8141
+ H                    -1.544     1.9671    0.
+ H                    -2.7722    1.258    -0.8188
+ H                    -2.7722    1.258     0.8188
+ H                     1.7395    0.9195    0.
+
+ The following ModRedundant input section has been read:
+ D       5       1       2       3 S  36 10.000
+
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+                           ----------------------------
+                           !    Initial Parameters    !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5            estimate D2E/DX2                !
+ ! R2    R(1,4)                  1.4            estimate D2E/DX2                !
+ ! R3    R(1,5)                  1.3999         estimate D2E/DX2                !
+ ! R4    R(2,3)                  1.4            estimate D2E/DX2                !
+ ! R5    R(2,6)                  1.0            estimate D2E/DX2                !
+ ! R6    R(2,7)                  1.0            estimate D2E/DX2                !
+ ! R7    R(3,8)                  1.0            estimate D2E/DX2                !
+ ! R8    R(3,9)                  1.0            estimate D2E/DX2                !
+ ! R9    R(3,10)                 1.0            estimate D2E/DX2                !
+ ! R10   R(5,11)                 1.0            estimate D2E/DX2                !
+ ! A1    A(2,1,4)              120.0007         estimate D2E/DX2                !
+ ! A2    A(2,1,5)              123.4176         estimate D2E/DX2                !
+ ! A3    A(4,1,5)              116.5816         estimate D2E/DX2                !
+ ! A4    A(1,2,3)              120.0007         estimate D2E/DX2                !
+ ! A5    A(1,2,6)              108.6512         estimate D2E/DX2                !
+ ! A6    A(1,2,7)              108.6512         estimate D2E/DX2                !
+ ! A7    A(3,2,6)              105.0618         estimate D2E/DX2                !
+ ! A8    A(3,2,7)              105.0618         estimate D2E/DX2                !
+ ! A9    A(6,2,7)              108.9998         estimate D2E/DX2                !
+ ! A10   A(2,3,8)              109.0015         estimate D2E/DX2                !
+ ! A11   A(2,3,9)              109.0025         estimate D2E/DX2                !
+ ! A12   A(2,3,10)             109.0025         estimate D2E/DX2                !
+ ! A13   A(8,3,9)              109.9364         estimate D2E/DX2                !
+ ! A14   A(8,3,10)             109.9364         estimate D2E/DX2                !
+ ! A15   A(9,3,10)             109.9358         estimate D2E/DX2                !
+ ! A16   A(1,5,11)             108.9992         estimate D2E/DX2                !
+ ! D1    D(4,1,2,3)            180.0            estimate D2E/DX2                !
+ ! D2    D(4,1,2,6)            -59.2312         estimate D2E/DX2                !
+ ! D3    D(4,1,2,7)             59.2312         estimate D2E/DX2                !
+ ! D4    D(5,1,2,3)              0.0            Scan                            !
+ ! D5    D(5,1,2,6)            120.7688         estimate D2E/DX2                !
+ ! D6    D(5,1,2,7)           -120.7688         estimate D2E/DX2                !
+ ! D7    D(2,1,5,11)           180.0            estimate D2E/DX2                !
+ ! D8    D(4,1,5,11)             0.0            estimate D2E/DX2                !
+ ! D9    D(1,2,3,8)              0.0            estimate D2E/DX2                !
+ ! D10   D(1,2,3,9)            120.0001         estimate D2E/DX2                !
+ ! D11   D(1,2,3,10)          -120.0001         estimate D2E/DX2                !
+ ! D12   D(6,2,3,8)           -122.5335         estimate D2E/DX2                !
+ ! D13   D(6,2,3,9)             -2.5334         estimate D2E/DX2                !
+ ! D14   D(6,2,3,10)           117.4664         estimate D2E/DX2                !
+ ! D15   D(7,2,3,8)            122.5335         estimate D2E/DX2                !
+ ! D16   D(7,2,3,9)           -117.4664         estimate D2E/DX2                !
+ ! D17   D(7,2,3,10)             2.5334         estimate D2E/DX2                !
+ --------------------------------------------------------------------------------
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of optimizations in scan=  37
+ Number of steps in this run=     53 maximum allowed number of steps=    100.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          6           0       -1.500000    0.000000    0.000000
+      3          6           0       -2.200000    1.212400    0.000000
+      4          8           0        0.700000   -1.212400    0.000000
+      5          8           0        0.771000    1.168500    0.000000
+      6          1           0       -1.819800   -0.484700   -0.814100
+      7          1           0       -1.819800   -0.484700    0.814100
+      8          1           0       -1.544000    1.967100    0.000000
+      9          1           0       -2.772200    1.258000   -0.818800
+     10          1           0       -2.772200    1.258000    0.818800
+     11          1           0        1.739500    0.919500    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.500000   0.000000
+     3  C    2.511954   1.399969   0.000000
+     4  O    1.399969   2.511954   3.780166   0.000000
+     5  O    1.399940   2.553984   2.971324   2.381958   0.000000
+     6  H    2.051674   0.999982   1.920276   2.746215   3.179320
+     7  H    2.051674   0.999982   1.920276   2.746215   3.179320
+     8  H    2.500684   1.967592   0.999954   3.891626   2.448875
+     9  H    3.152474   1.967610   0.999963   4.339295   3.637679
+    10  H    3.152474   1.967610   0.999963   4.339295   3.637679
+    11  H    1.967572   3.367468   3.950373   2.371826   0.999997
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.628200   0.000000
+     8  H    2.598105   2.598105   0.000000
+     9  H    1.985974   2.571076   1.637599   0.000000
+    10  H    2.571076   1.985974   1.637599   1.637600   0.000000
+    11  H    3.911924   3.911924   3.446569   4.597875   4.597875
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.278505   -0.488633    0.000000
+      2          6           0        1.020524    0.261383    0.000000
+      3          6           0        1.020524    1.661353    0.000000
+      4          8           0       -0.278505   -1.888602    0.000000
+      5          8           0       -1.530468    0.137802    0.000000
+      6          1           0        1.539832    0.001528    0.814100
+      7          1           0        1.539832    0.001528   -0.814100
+      8          1           0        0.075057    1.986930    0.000000
+      9          1           0        1.493259    1.986949    0.818800
+     10          1           0        1.493259    1.986949   -0.818800
+     11          1           0       -2.244705   -0.562098    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1318304           3.7477185           2.7344707
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       175.6464943547 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.24D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ The electronic state of the initial guess is 1-A'.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.722996610     A.U. after   14 cycles
+            NFock= 14  Conv=0.71D-08     -V/T= 2.0009
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ The electronic state is 1-A'.
+ Alpha  occ. eigenvalues --  -20.63959 -20.54108 -11.42075 -11.23312 -11.19135
+ Alpha  occ. eigenvalues --   -1.42426  -1.25961  -1.13152  -0.93408  -0.82939
+ Alpha  occ. eigenvalues --   -0.70276  -0.68395  -0.67664  -0.61162  -0.59557
+ Alpha  occ. eigenvalues --   -0.53619  -0.53283  -0.52632  -0.42989  -0.42311
+ Alpha virt. eigenvalues --    0.13054   0.20349   0.23760   0.27836   0.31099
+ Alpha virt. eigenvalues --    0.33105   0.39630   0.40453   0.42659   0.45831
+ Alpha virt. eigenvalues --    0.51686   0.69304   0.70693   0.74108   0.80161
+ Alpha virt. eigenvalues --    0.81182   0.82446   0.86773   0.93005   1.00507
+ Alpha virt. eigenvalues --    1.03392   1.06375   1.14251   1.16149   1.17197
+ Alpha virt. eigenvalues --    1.20764   1.22166   1.26345   1.30419   1.34590
+ Alpha virt. eigenvalues --    1.34987   1.37212   1.39423   1.51590   1.57417
+ Alpha virt. eigenvalues --    1.66330   1.68565   1.76439   1.82518   1.97336
+ Alpha virt. eigenvalues --    1.97801   2.06693   2.09970   2.11625   2.16846
+ Alpha virt. eigenvalues --    2.17136   2.26702   2.32780   2.44482   2.47230
+ Alpha virt. eigenvalues --    2.55475   2.56011   2.70231   2.72080   2.75699
+ Alpha virt. eigenvalues --    2.77943   2.84856   2.93458   3.04691   3.12026
+ Alpha virt. eigenvalues --    3.26625   3.31566   4.15883   4.29920   4.55994
+ Alpha virt. eigenvalues --    4.74757   4.94619
+  Beta  occ. eigenvalues --  -20.63959 -20.54108 -11.42075 -11.23312 -11.19135
+  Beta  occ. eigenvalues --   -1.42426  -1.25961  -1.13152  -0.93408  -0.82939
+  Beta  occ. eigenvalues --   -0.70276  -0.68395  -0.67664  -0.61162  -0.59557
+  Beta  occ. eigenvalues --   -0.53619  -0.53283  -0.52632  -0.42989  -0.42311
+  Beta virt. eigenvalues --    0.13054   0.20349   0.23760   0.27836   0.31099
+  Beta virt. eigenvalues --    0.33105   0.39630   0.40453   0.42659   0.45831
+  Beta virt. eigenvalues --    0.51686   0.69304   0.70693   0.74108   0.80161
+  Beta virt. eigenvalues --    0.81182   0.82446   0.86773   0.93005   1.00507
+  Beta virt. eigenvalues --    1.03392   1.06375   1.14251   1.16149   1.17197
+  Beta virt. eigenvalues --    1.20764   1.22166   1.26345   1.30419   1.34590
+  Beta virt. eigenvalues --    1.34987   1.37212   1.39423   1.51590   1.57417
+  Beta virt. eigenvalues --    1.66330   1.68565   1.76439   1.82518   1.97336
+  Beta virt. eigenvalues --    1.97801   2.06693   2.09970   2.11625   2.16846
+  Beta virt. eigenvalues --    2.17136   2.26702   2.32780   2.44482   2.47230
+  Beta virt. eigenvalues --    2.55475   2.56011   2.70231   2.72080   2.75699
+  Beta virt. eigenvalues --    2.77943   2.84856   2.93458   3.04691   3.12026
+  Beta virt. eigenvalues --    3.26625   3.31566   4.15883   4.29920   4.55994
+  Beta virt. eigenvalues --    4.74757   4.94619
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    4.265250   0.354690  -0.033920   0.462890   0.271617  -0.026298
+     2  C    0.354690   5.225939   0.239277  -0.055095  -0.057320   0.410996
+     3  C   -0.033920   0.239277   5.172786   0.003024   0.000784  -0.053891
+     4  O    0.462890  -0.055095   0.003024   8.306129  -0.063540  -0.000448
+     5  O    0.271617  -0.057320   0.000784  -0.063540   8.321508   0.001202
+     6  H   -0.026298   0.410996  -0.053891  -0.000448   0.001202   0.447524
+     7  H   -0.026298   0.410996  -0.053891  -0.000448   0.001202  -0.012457
+     8  H   -0.009175  -0.052563   0.410372   0.000136   0.003835   0.004462
+     9  H    0.002309  -0.044007   0.412272  -0.000052  -0.000009  -0.012279
+    10  H    0.002309  -0.044007   0.412272  -0.000052  -0.000009   0.004104
+    11  H   -0.012476   0.004663  -0.000322   0.007772   0.243120  -0.000096
+               7          8          9         10         11
+     1  C   -0.026298  -0.009175   0.002309   0.002309  -0.012476
+     2  C    0.410996  -0.052563  -0.044007  -0.044007   0.004663
+     3  C   -0.053891   0.410372   0.412272   0.412272  -0.000322
+     4  O   -0.000448   0.000136  -0.000052  -0.000052   0.007772
+     5  O    0.001202   0.003835  -0.000009  -0.000009   0.243120
+     6  H   -0.012457   0.004462  -0.012279   0.004104  -0.000096
+     7  H    0.447524   0.004462   0.004104  -0.012279  -0.000096
+     8  H    0.004462   0.473399  -0.021496  -0.021496  -0.000123
+     9  H    0.004104  -0.021496   0.506055  -0.027458   0.000006
+    10  H   -0.012279  -0.021496  -0.027458   0.506055   0.000006
+    11  H   -0.000096  -0.000123   0.000006   0.000006   0.265275
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+               7          8          9         10         11
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C    0.749105   0.000000
+     2  C   -0.393568   0.000000
+     3  C   -0.508762   0.000000
+     4  O   -0.660316   0.000000
+     5  O   -0.722389   0.000000
+     6  H    0.237181   0.000000
+     7  H    0.237181   0.000000
+     8  H    0.208187   0.000000
+     9  H    0.180555   0.000000
+    10  H    0.180555   0.000000
+    11  H    0.492272   0.000000
+ Sum of Mulliken charges =  -0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.749105   0.000000
+     2  C    0.080793   0.000000
+     3  C    0.060535   0.000000
+     4  O   -0.660316   0.000000
+     5  O   -0.230117   0.000000
+ Electronic spatial extent (au):  <R**2>=            455.8355
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.4058    Y=              2.9473    Z=              0.0000  Tot=              2.9751
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -23.7579   YY=            -39.2611   ZZ=            -29.0244
+   XY=              2.8257   XZ=             -0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              6.9232   YY=             -8.5800   ZZ=              1.6568
+   XY=              2.8257   XZ=             -0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=            -18.0696  YYY=             13.0447  ZZZ=              0.0000  XYY=             -0.9622
+  XXY=             -6.9918  XXZ=              0.0000  XZZ=              0.1953  YZZ=             -0.6396
+  YYZ=              0.0000  XYZ=             -0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=           -173.3173 YYYY=           -333.1589 ZZZZ=            -34.9640 XXXY=            -33.7950
+ XXXZ=              0.0000 YYYX=            -57.3598 YYYZ=             -0.0000 ZZZX=              0.0000
+ ZZZY=             -0.0000 XXYY=            -84.5633 XXZZ=            -40.2549 YYZZ=            -55.1991
+ XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=            -15.7465
+ N-N= 1.756464943547D+02 E-N=-9.785639794393D+02  KE= 2.664722531693D+02
+ Symmetry A'   KE= 2.541008314349D+02
+ Symmetry A"   KE= 1.237142173446D+01
+ Symmetry A'   SP= 0.000000000000D+00
+ Symmetry A"   SP= 0.000000000000D+00
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  C(13)              0.00000       0.00000       0.00000       0.00000
+     4  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     5  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+     9  H(1)               0.00000       0.00000       0.00000       0.00000
+    10  H(1)               0.00000       0.00000       0.00000       0.00000
+    11  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     4 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     5 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     9 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    10 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    11 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.162787521   -0.137913605   -0.000000000
+      2        6           0.077081176   -0.004405121    0.000000000
+      3        6           0.001764486    0.033953152   -0.000000000
+      4        8          -0.105838230    0.182997561    0.000000000
+      5        8          -0.020240825   -0.062528468    0.000000000
+      6        1          -0.006822094   -0.055582461   -0.057097345
+      7        1          -0.006822094   -0.055582461    0.057097345
+      8        1           0.038567423    0.068530502    0.000000000
+      9        1          -0.046731696    0.014730117   -0.058775433
+     10        1          -0.046731696    0.014730117    0.058775433
+     11        1          -0.047013971    0.001070666    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.182997561 RMS     0.063852180
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.211399654 RMS     0.050081500
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00890   0.01693   0.02089   0.03405   0.06186
+     Eigenvalues ---    0.07004   0.07004   0.10599   0.12830   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.22202   0.25000
+     Eigenvalues ---    0.25000   0.32377   0.45626   0.45626   0.45630
+     Eigenvalues ---    0.47689   0.47691   0.47691   0.47695   0.47695
+     Eigenvalues ---    0.476961000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.75709474D-01 EMin= 8.89813319D-03
+ Linear search not attempted -- first point.
+ Maximum step size (   0.300) exceeded in Quadratic search.
+    -- Step size scaled by   0.558
+ Iteration  1 RMS(Cart)=  0.06227817 RMS(Int)=  0.00079459
+ Iteration  2 RMS(Cart)=  0.00087524 RMS(Int)=  0.00032455
+ Iteration  3 RMS(Cart)=  0.00000111 RMS(Int)=  0.00032455
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00032455
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 4.89D-09 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.83459  -0.01031   0.00000  -0.01152  -0.01152   2.82307
+    R2        2.64556  -0.21140   0.00000  -0.18674  -0.18674   2.45881
+    R3        2.64550  -0.08834   0.00000  -0.07803  -0.07803   2.56748
+    R4        2.64556   0.14083   0.00000   0.12441   0.12441   2.76997
+    R5        1.88969   0.07561   0.00000   0.06467   0.06467   1.95437
+    R6        1.88969   0.07561   0.00000   0.06467   0.06467   1.95437
+    R7        1.88964   0.07702   0.00000   0.06588   0.06588   1.95552
+    R8        1.88966   0.07554   0.00000   0.06461   0.06461   1.95427
+    R9        1.88966   0.07554   0.00000   0.06461   0.06461   1.95427
+   R10        1.88972  -0.04580   0.00000  -0.03918  -0.03918   1.85054
+    A1        2.09441   0.01266   0.00000   0.01660   0.01660   2.11101
+    A2        2.15404  -0.02573   0.00000  -0.03374  -0.03374   2.12030
+    A3        2.03473   0.01307   0.00000   0.01714   0.01714   2.05188
+    A4        2.09441  -0.01503   0.00000  -0.01964  -0.01935   2.07506
+    A5        1.89632  -0.01071   0.00000  -0.02384  -0.02369   1.87263
+    A6        1.89632  -0.01071   0.00000  -0.02384  -0.02369   1.87263
+    A7        1.83367   0.02253   0.00000   0.04172   0.04133   1.87500
+    A8        1.83367   0.02253   0.00000   0.04172   0.04133   1.87500
+    A9        1.90240  -0.00729   0.00000  -0.01395  -0.01553   1.88687
+   A10        1.90243   0.01674   0.00000   0.02793   0.02765   1.93008
+   A11        1.90245   0.01097   0.00000   0.01820   0.01798   1.92043
+   A12        1.90245   0.01097   0.00000   0.01820   0.01798   1.92043
+   A13        1.91875  -0.01344   0.00000  -0.02227  -0.02254   1.89621
+   A14        1.91875  -0.01344   0.00000  -0.02227  -0.02254   1.89621
+   A15        1.91874  -0.01112   0.00000  -0.01866  -0.01882   1.89992
+   A16        1.90240  -0.02016   0.00000  -0.03353  -0.03353   1.86887
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.03378   0.01043   0.00000   0.02187   0.02175  -1.01203
+    D3        1.03378  -0.01043   0.00000  -0.02187  -0.02175   1.01203
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.10781   0.01043   0.00000   0.02187   0.02175   2.12956
+    D6       -2.10781  -0.01043   0.00000  -0.02187  -0.02175  -2.12956
+    D7        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.09440   0.00021   0.00000   0.00048   0.00051   2.09490
+   D11       -2.09440  -0.00021   0.00000  -0.00048  -0.00051  -2.09490
+   D12       -2.13861   0.00543   0.00000   0.00980   0.01024  -2.12837
+   D13       -0.04422   0.00564   0.00000   0.01028   0.01075  -0.03347
+   D14        2.05018   0.00522   0.00000   0.00933   0.00973   2.05991
+   D15        2.13861  -0.00543   0.00000  -0.00980  -0.01024   2.12837
+   D16       -2.05018  -0.00522   0.00000  -0.00933  -0.00973  -2.05991
+   D17        0.04422  -0.00564   0.00000  -0.01028  -0.01075   0.03347
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.211400     0.000450     NO
+ RMS     Force            0.050674     0.000300     NO
+ Maximum Displacement     0.147458     0.001800     NO
+ RMS     Displacement     0.062467     0.001200     NO
+ Predicted change in Energy=-7.883360D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019006   -0.028068    0.000000
+      2          6           0       -1.474870   -0.037346    0.000000
+      3          6           0       -2.191048    1.241586    0.000000
+      4          8           0        0.695124   -1.139756    0.000000
+      5          8           0        0.721373    1.134949    0.000000
+      6          1           0       -1.779056   -0.562731   -0.837273
+      7          1           0       -1.779056   -0.562731    0.837273
+      8          1           0       -1.523579    2.032365    0.000000
+      9          1           0       -2.788367    1.313112   -0.841173
+     10          1           0       -2.788367    1.313112    0.841173
+     11          1           0        1.671340    0.897209    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.493905   0.000000
+     3  C    2.548796   1.465803   0.000000
+     4  O    1.301148   2.433965   3.741762   0.000000
+     5  O    1.358649   2.489530   2.914373   2.274857   0.000000
+     6  H    2.054243   1.034207   2.031335   2.674986   3.136126
+     7  H    2.054243   1.034207   2.031335   2.674986   3.136126
+     8  H    2.573898   2.070284   1.034817   3.871046   2.417677
+     9  H    3.222992   2.063148   1.034155   4.342677   3.613528
+    10  H    3.222992   2.063148   1.034155   4.342677   3.613528
+    11  H    1.893765   3.282077   3.877711   2.258810   0.979264
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.674545   0.000000
+     8  H    2.738762   2.738762   0.000000
+     9  H    2.130143   2.711950   1.680650   0.000000
+    10  H    2.711950   2.130143   1.680650   1.682345   0.000000
+    11  H    3.838969   3.838969   3.390588   4.557360   4.557360
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.596870    0.000000
+      2          6           0        0.794510    0.668241    0.000000
+      3          6           0        0.084359    1.950529    0.000000
+      4          8           0        0.589065   -1.757038    0.000000
+      5          8           0       -1.358563   -0.581574    0.000000
+      6          1           0        1.401332    0.650191    0.837273
+      7          1           0        1.401332    0.650191   -0.837273
+      8          1           0       -0.939376    1.799486    0.000000
+      9          1           0        0.338078    2.495994    0.841173
+     10          1           0        0.338078    2.495994   -0.841173
+     11          1           0       -1.656671   -1.514360    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.6367987           3.8202227           2.8224854
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       177.7119443869 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.61D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.970348    0.000000    0.000000   -0.241714 Ang= -27.98 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
+       Virtual   (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
+                 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A')
+                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.801443816     A.U. after   13 cycles
+            NFock= 13  Conv=0.19D-08     -V/T= 2.0015
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.117609336   -0.107248552    0.000000000
+      2        6           0.028169159    0.013146114    0.000000000
+      3        6           0.007646192    0.009944316    0.000000000
+      4        8          -0.079456689    0.125576564    0.000000000
+      5        8          -0.010899753   -0.032825221   -0.000000000
+      6        1          -0.002841323   -0.030855515   -0.029490703
+      7        1          -0.002841323   -0.030855515    0.029490703
+      8        1           0.020583163    0.035222138    0.000000000
+      9        1          -0.025139245    0.007728525   -0.031526973
+     10        1          -0.025139245    0.007728525    0.031526973
+     11        1          -0.027690274    0.002438622   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.125576564 RMS     0.042356705
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.148579622 RMS     0.030058631
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2
+ DE= -7.84D-02 DEPred=-7.88D-02 R= 9.95D-01
+ TightC=F SS=  1.41D+00  RLast= 3.04D-01 DXNew= 5.0454D-01 9.1218D-01
+ Trust test= 9.95D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00890   0.01693   0.02089   0.03471   0.06189
+     Eigenvalues ---    0.06783   0.06829   0.10865   0.12730   0.15999
+     Eigenvalues ---    0.16000   0.16000   0.16427   0.22208   0.24384
+     Eigenvalues ---    0.25027   0.32234   0.36505   0.45630   0.46852
+     Eigenvalues ---    0.47677   0.47691   0.47693   0.47695   0.47695
+     Eigenvalues ---    0.587471000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.52220025D-02 EMin= 8.89655867D-03
+ Quartic linear search produced a step of  1.22459.
+ Iteration  1 RMS(Cart)=  0.07119847 RMS(Int)=  0.02723257
+ Iteration  2 RMS(Cart)=  0.02646118 RMS(Int)=  0.00050034
+ Iteration  3 RMS(Cart)=  0.00003286 RMS(Int)=  0.00049974
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049974
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 1.56D-09 for atom     4.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.82307  -0.00051  -0.01411   0.03487   0.02076   2.84383
+    R2        2.45881  -0.14858  -0.22869  -0.14908  -0.37777   2.08104
+    R3        2.56748  -0.04596  -0.09555   0.01366  -0.08190   2.48558
+    R4        2.76997   0.06367   0.15235  -0.06702   0.08533   2.85530
+    R5        1.95437   0.04039   0.07920  -0.00594   0.07326   2.02763
+    R6        1.95437   0.04039   0.07920  -0.00594   0.07326   2.02763
+    R7        1.95552   0.04019   0.08068  -0.01033   0.07034   2.02587
+    R8        1.95427   0.04070   0.07913  -0.00436   0.07477   2.02904
+    R9        1.95427   0.04070   0.07913  -0.00436   0.07477   2.02904
+   R10        1.85054  -0.02745  -0.04798  -0.00990  -0.05787   1.79267
+    A1        2.11101   0.00782   0.02033   0.00435   0.02468   2.13568
+    A2        2.12030  -0.02212  -0.04132  -0.06091  -0.10223   2.01807
+    A3        2.05188   0.01430   0.02099   0.05656   0.07755   2.12943
+    A4        2.07506  -0.00805  -0.02369   0.00470  -0.01847   2.05659
+    A5        1.87263  -0.00561  -0.02901   0.01960  -0.00907   1.86356
+    A6        1.87263  -0.00561  -0.02901   0.01960  -0.00907   1.86356
+    A7        1.87500   0.01214   0.05061  -0.02196   0.02799   1.90300
+    A8        1.87500   0.01214   0.05061  -0.02196   0.02799   1.90300
+    A9        1.88687  -0.00530  -0.01902  -0.00022  -0.02167   1.86520
+   A10        1.93008   0.00741   0.03385  -0.02986   0.00366   1.93374
+   A11        1.92043   0.00477   0.02201  -0.02071   0.00104   1.92147
+   A12        1.92043   0.00477   0.02201  -0.02071   0.00104   1.92147
+   A13        1.89621  -0.00611  -0.02761   0.02709  -0.00085   1.89536
+   A14        1.89621  -0.00611  -0.02761   0.02709  -0.00085   1.89536
+   A15        1.89992  -0.00519  -0.02305   0.01900  -0.00424   1.89568
+   A16        1.86887  -0.00806  -0.04106   0.05027   0.00921   1.87808
+    D1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D2       -1.01203   0.00587   0.02663  -0.00964   0.01683  -0.99520
+    D3        1.01203  -0.00587  -0.02663   0.00964  -0.01683   0.99520
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.12956   0.00587   0.02663  -0.00964   0.01683   2.14639
+    D6       -2.12956  -0.00587  -0.02663   0.00964  -0.01683  -2.14639
+    D7        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000   0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.09490   0.00020   0.00062   0.00130   0.00196   2.09686
+   D11       -2.09490  -0.00020  -0.00062  -0.00130  -0.00196  -2.09686
+   D12       -2.12837   0.00303   0.01254  -0.01118   0.00205  -2.12632
+   D13       -0.03347   0.00323   0.01316  -0.00988   0.00401  -0.02946
+   D14        2.05991   0.00283   0.01192  -0.01249   0.00009   2.06000
+   D15        2.12837  -0.00303  -0.01254   0.01118  -0.00205   2.12632
+   D16       -2.05991  -0.00283  -0.01192   0.01249  -0.00009  -2.06000
+   D17        0.03347  -0.00323  -0.01316   0.00988  -0.00401   0.02946
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.148580     0.000450     NO
+ RMS     Force            0.030414     0.000300     NO
+ Maximum Displacement     0.215350     0.001800     NO
+ RMS     Displacement     0.080466     0.001200     NO
+ Predicted change in Energy=-4.949367D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.052233   -0.091330    0.000000
+      2          6           0       -1.452618   -0.080274    0.000000
+      3          6           0       -2.148267    1.261018    0.000000
+      4          8           0        0.634901   -1.025798    0.000000
+      5          8           0        0.629817    1.090381    0.000000
+      6          1           0       -1.766381   -0.637192   -0.861785
+      7          1           0       -1.766381   -0.637192    0.861785
+      8          1           0       -1.433830    2.060302    0.000000
+      9          1           0       -2.767576    1.355335   -0.872031
+     10          1           0       -2.767576    1.355335    0.872031
+     11          1           0        1.568177    0.951115    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.504892   0.000000
+     3  C    2.582836   1.510957   0.000000
+     4  O    1.101241   2.291670   3.602159   0.000000
+     5  O    1.315311   2.388926   2.783319   2.116185   0.000000
+     6  H    2.085186   1.072976   2.119365   2.580668   3.077165
+     7  H    2.085186   1.072976   2.119365   2.580668   3.077165
+     8  H    2.614938   2.140658   1.072042   3.715327   2.280216
+     9  H    3.287035   2.133196   1.073721   4.243475   3.517515
+    10  H    3.287035   2.133196   1.073721   4.243475   3.517515
+    11  H    1.839776   3.192016   3.729342   2.186136   0.948639
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.723570   0.000000
+     8  H    2.851269   2.851269   0.000000
+     9  H    2.229945   2.824654   1.742496   0.000000
+    10  H    2.824654   2.229945   1.742496   1.744062   0.000000
+    11  H    3.792713   3.792713   3.200366   4.441011   4.441011
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.671917    0.000000
+      2          6           0        0.839360    0.577153    0.000000
+      3          6           0        0.123837    1.907949    0.000000
+      4          8           0        0.443235   -1.680021    0.000000
+      5          8           0       -1.301622   -0.482643    0.000000
+      6          1           0        1.476221    0.522276    0.861785
+      7          1           0        1.476221    0.522276   -0.861785
+      8          1           0       -0.939106    1.768572    0.000000
+      9          1           0        0.395131    2.472608    0.872031
+     10          1           0        0.395131    2.472608   -0.872031
+     11          1           0       -1.715686   -1.336145    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.3451177           4.0795325           3.0321399
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       183.8819318335 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.26D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999721    0.000000    0.000000    0.023620 Ang=   2.71 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A") (A') (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A") (A') (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A') (A") (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.818259841     A.U. after   13 cycles
+            NFock= 13  Conv=0.43D-08     -V/T= 1.9990
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.119387735    0.157895784   -0.000000000
+      2        6          -0.005211283    0.006858331    0.000000000
+      3        6          -0.000138759    0.006131613    0.000000000
+      4        8           0.123700820   -0.200915641    0.000000000
+      5        8           0.004716629    0.031962406    0.000000000
+      6        1           0.001811094   -0.009380715   -0.004750941
+      7        1           0.001811094   -0.009380715    0.004750941
+      8        1           0.000654987    0.007699117   -0.000000000
+      9        1          -0.005709268    0.004364099   -0.004590999
+     10        1          -0.005709268    0.004364099    0.004590999
+     11        1           0.003461688    0.000401622   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.200915641 RMS     0.054063413
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.235938974 RMS     0.036821337
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    2    3
+ DE= -1.68D-02 DEPred=-4.95D-02 R= 3.40D-01
+ Trust test= 3.40D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01
+ ITU=  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00896   0.01693   0.02089   0.03515   0.06142
+     Eigenvalues ---    0.06753   0.06822   0.10733   0.12635   0.15972
+     Eigenvalues ---    0.16000   0.16000   0.16515   0.22123   0.23478
+     Eigenvalues ---    0.25030   0.32154   0.45066   0.45946   0.47613
+     Eigenvalues ---    0.47691   0.47692   0.47694   0.47695   0.51762
+     Eigenvalues ---    1.027711000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.50277311D-02 EMin= 8.96017015D-03
+ Quartic linear search produced a step of -0.36310.
+ Iteration  1 RMS(Cart)=  0.06290002 RMS(Int)=  0.00119826
+ Iteration  2 RMS(Cart)=  0.00147315 RMS(Int)=  0.00052334
+ Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00052334
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.15D-10 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84383   0.01257  -0.00754   0.03801   0.03047   2.87431
+    R2        2.08104   0.23594   0.13717   0.05118   0.18835   2.26939
+    R3        2.48558   0.03267   0.02974  -0.01315   0.01658   2.50216
+    R4        2.85530   0.02505  -0.03098   0.09116   0.06018   2.91548
+    R5        2.02763   0.00816  -0.02660   0.05938   0.03278   2.06041
+    R6        2.02763   0.00816  -0.02660   0.05938   0.03278   2.06041
+    R7        2.02587   0.00618  -0.02554   0.05492   0.02938   2.05524
+    R8        2.02904   0.00740  -0.02715   0.05945   0.03230   2.06134
+    R9        2.02904   0.00740  -0.02715   0.05945   0.03230   2.06134
+   R10        1.79267   0.00337   0.02101  -0.03463  -0.01362   1.77905
+    A1        2.13568   0.00437  -0.00896   0.03213   0.02317   2.15886
+    A2        2.01807  -0.01153   0.03712  -0.11495  -0.07783   1.94024
+    A3        2.12943   0.00716  -0.02816   0.08282   0.05466   2.18409
+    A4        2.05659   0.00457   0.00671  -0.00187   0.00501   2.06161
+    A5        1.86356  -0.00540   0.00329  -0.04384  -0.04107   1.82249
+    A6        1.86356  -0.00540   0.00329  -0.04384  -0.04107   1.82249
+    A7        1.90300   0.00368  -0.01016   0.06535   0.05495   1.95795
+    A8        1.90300   0.00368  -0.01016   0.06535   0.05495   1.95795
+    A9        1.86520  -0.00201   0.00787  -0.05096  -0.04576   1.81945
+   A10        1.93374   0.00485  -0.00133   0.02655   0.02496   1.95870
+   A11        1.92147   0.00400  -0.00038   0.01737   0.01682   1.93829
+   A12        1.92147   0.00400  -0.00038   0.01737   0.01682   1.93829
+   A13        1.89536  -0.00442   0.00031  -0.01898  -0.01891   1.87645
+   A14        1.89536  -0.00442   0.00031  -0.01898  -0.01891   1.87645
+   A15        1.89568  -0.00441   0.00154  -0.02530  -0.02384   1.87184
+   A16        1.87808   0.00162  -0.00335   0.00862   0.00528   1.88336
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.99520   0.00365  -0.00611   0.04949   0.04245  -0.95275
+    D3        0.99520  -0.00365   0.00611  -0.04949  -0.04245   0.95275
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.14639   0.00365  -0.00611   0.04949   0.04245   2.18884
+    D6       -2.14639  -0.00365   0.00611  -0.04949  -0.04245  -2.18884
+    D7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.09686   0.00021  -0.00071   0.00471   0.00404   2.10091
+   D11       -2.09686  -0.00021   0.00071  -0.00471  -0.00404  -2.10091
+   D12       -2.12632   0.00085  -0.00075   0.00587   0.00533  -2.12099
+   D13       -0.02946   0.00105  -0.00146   0.01058   0.00937  -0.02008
+   D14        2.06000   0.00064  -0.00003   0.00116   0.00129   2.06129
+   D15        2.12632  -0.00085   0.00075  -0.00587  -0.00533   2.12099
+   D16       -2.06000  -0.00064   0.00003  -0.00116  -0.00129  -2.06129
+   D17        0.02946  -0.00105   0.00146  -0.01058  -0.00937   0.02008
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.235939     0.000450     NO
+ RMS     Force            0.037257     0.000300     NO
+ Maximum Displacement     0.223083     0.001800     NO
+ RMS     Displacement     0.063097     0.001200     NO
+ Predicted change in Energy=-2.835667D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.065401   -0.127206    0.000000
+      2          6           0       -1.455071   -0.086522    0.000000
+      3          6           0       -2.145602    1.293118    0.000000
+      4          8           0        0.704641   -1.143848    0.000000
+      5          8           0        0.576384    1.094310    0.000000
+      6          1           0       -1.742882   -0.690911   -0.860628
+      7          1           0       -1.742882   -0.690911    0.860628
+      8          1           0       -1.429420    2.111611    0.000000
+      9          1           0       -2.781297    1.413198   -0.878265
+     10          1           0       -2.781297    1.413198    0.878265
+     11          1           0        1.514525    1.015663    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.521017   0.000000
+     3  C    2.627900   1.542803   0.000000
+     4  O    1.200912   2.404641   3.750026   0.000000
+     5  O    1.324087   2.349718   2.729237   2.241831   0.000000
+     6  H    2.080465   1.090322   2.199827   2.633668   3.050687
+     7  H    2.080465   1.090322   2.199827   2.633668   3.050687
+     8  H    2.691986   2.198283   1.087587   3.892586   2.249033
+     9  H    3.353787   2.186181   1.090815   4.411531   3.485263
+    10  H    3.353787   2.186181   1.090815   4.411531   3.485263
+    11  H    1.845565   3.167541   3.670629   2.306383   0.941432
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721257   0.000000
+     8  H    2.948401   2.948401   0.000000
+     9  H    2.346464   2.920502   1.756901   0.000000
+    10  H    2.920502   2.346464   1.756901   1.756531   0.000000
+    11  H    3.776742   3.776742   3.141323   4.402667   4.402667
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.687353    0.000000
+      2          6           0        0.837099    0.582591    0.000000
+      3          6           0        0.101238    1.938596    0.000000
+      4          8           0        0.467598   -1.793491    0.000000
+      5          8           0       -1.294068   -0.407007    0.000000
+      6          1           0        1.497414    0.472563    0.860628
+      7          1           0        1.497414    0.472563   -0.860628
+      8          1           0       -0.979860    1.819969    0.000000
+      9          1           0        0.366713    2.528554    0.878265
+     10          1           0        0.366713    2.528554   -0.878265
+     11          1           0       -1.766661   -1.221224    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0733091           3.8824145           2.9003770
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.2437475718 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999993    0.000000    0.000000    0.003764 Ang=   0.43 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.836101098     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0020
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.011686092   -0.013648201    0.000000000
+      2        6           0.001759394   -0.011876027    0.000000000
+      3        6          -0.002341274    0.002684880   -0.000000000
+      4        8          -0.007945928    0.028145434   -0.000000000
+      5        8           0.005930126   -0.006208840   -0.000000000
+      6        1          -0.000893370    0.003771494    0.002216301
+      7        1          -0.000893370    0.003771494   -0.002216301
+      8        1          -0.004231352   -0.004895180   -0.000000000
+      9        1           0.002922977   -0.001284937    0.003807141
+     10        1           0.002922977   -0.001284937   -0.003807141
+     11        1           0.014455912    0.000824820    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.028145434 RMS     0.007281048
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.028056341 RMS     0.007476904
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    2    3    4
+ DE= -1.78D-02 DEPred=-2.84D-02 R= 6.29D-01
+ TightC=F SS=  1.41D+00  RLast= 2.77D-01 DXNew= 8.4853D-01 8.3070D-01
+ Trust test= 6.29D-01 RLast= 2.77D-01 DXMaxT set to 8.31D-01
+ ITU=  1  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00901   0.01693   0.02089   0.03462   0.05880
+     Eigenvalues ---    0.06539   0.06663   0.10841   0.12679   0.15747
+     Eigenvalues ---    0.16000   0.16003   0.16621   0.21917   0.24910
+     Eigenvalues ---    0.27613   0.31091   0.41688   0.46209   0.47565
+     Eigenvalues ---    0.47691   0.47693   0.47695   0.47923   0.50215
+     Eigenvalues ---    1.343181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.25059635D-03 EMin= 9.00785292D-03
+ Quartic linear search produced a step of -0.21058.
+ Iteration  1 RMS(Cart)=  0.05618508 RMS(Int)=  0.00144498
+ Iteration  2 RMS(Cart)=  0.00181489 RMS(Int)=  0.00007827
+ Iteration  3 RMS(Cart)=  0.00000150 RMS(Int)=  0.00007827
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007827
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 4.04D-10 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.87431   0.00051  -0.00642  -0.00149  -0.00791   2.86639
+    R2        2.26939  -0.02806  -0.03966   0.02374  -0.01592   2.25347
+    R3        2.50216   0.00290  -0.00349   0.01169   0.00819   2.51036
+    R4        2.91548  -0.00395  -0.01267  -0.00208  -0.01475   2.90072
+    R5        2.06041  -0.00360  -0.00690  -0.00697  -0.01388   2.04653
+    R6        2.06041  -0.00360  -0.00690  -0.00697  -0.01388   2.04653
+    R7        2.05524  -0.00647  -0.00619  -0.01047  -0.01666   2.03859
+    R8        2.06134  -0.00491  -0.00680  -0.00893  -0.01573   2.04561
+    R9        2.06134  -0.00491  -0.00680  -0.00893  -0.01573   2.04561
+   R10        1.77905   0.01434   0.00287   0.02249   0.02535   1.80440
+    A1        2.15886  -0.00373  -0.00488  -0.01127  -0.01615   2.14270
+    A2        1.94024   0.02619   0.01639   0.07738   0.09377   2.03401
+    A3        2.18409  -0.02246  -0.01151  -0.06610  -0.07761   2.10647
+    A4        2.06161   0.00449  -0.00106   0.01212   0.01117   2.07278
+    A5        1.82249   0.00006   0.00865   0.00831   0.01712   1.83961
+    A6        1.82249   0.00006   0.00865   0.00831   0.01712   1.83961
+    A7        1.95795  -0.00306  -0.01157  -0.02212  -0.03382   1.92413
+    A8        1.95795  -0.00306  -0.01157  -0.02212  -0.03382   1.92413
+    A9        1.81945   0.00160   0.00964   0.02014   0.02956   1.84901
+   A10        1.95870   0.00039  -0.00526   0.00352  -0.00169   1.95701
+   A11        1.93829  -0.00093  -0.00354  -0.00151  -0.00502   1.93327
+   A12        1.93829  -0.00093  -0.00354  -0.00151  -0.00502   1.93327
+   A13        1.87645   0.00044   0.00398  -0.00126   0.00277   1.87921
+   A14        1.87645   0.00044   0.00398  -0.00126   0.00277   1.87921
+   A15        1.87184   0.00069   0.00502   0.00197   0.00700   1.87884
+   A16        1.88336   0.00361  -0.00111   0.00666   0.00555   1.88891
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.95275  -0.00089  -0.00894  -0.01403  -0.02289  -0.97564
+    D3        0.95275   0.00089   0.00894   0.01403   0.02289   0.97564
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.18884  -0.00089  -0.00894  -0.01403  -0.02289   2.16595
+    D6       -2.18884   0.00089   0.00894   0.01403   0.02289  -2.16595
+    D7        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000   0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+   D10        2.10091   0.00018  -0.00085  -0.00025  -0.00111   2.09979
+   D11       -2.10091  -0.00018   0.00085   0.00025   0.00111  -2.09979
+   D12       -2.12099  -0.00102  -0.00112  -0.00193  -0.00293  -2.12392
+   D13       -0.02008  -0.00084  -0.00197  -0.00219  -0.00404  -0.02413
+   D14        2.06129  -0.00120  -0.00027  -0.00168  -0.00182   2.05947
+   D15        2.12099   0.00102   0.00112   0.00193   0.00293   2.12392
+   D16       -2.06129   0.00120   0.00027   0.00168   0.00182  -2.05947
+   D17        0.02008   0.00084   0.00197   0.00219   0.00404   0.02413
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.028056     0.000450     NO
+ RMS     Force            0.007565     0.000300     NO
+ Maximum Displacement     0.182219     0.001800     NO
+ RMS     Displacement     0.056346     0.001200     NO
+ Predicted change in Energy=-2.495151D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059585   -0.092109    0.000000
+      2          6           0       -1.457128   -0.073195    0.000000
+      3          6           0       -2.178880    1.281534    0.000000
+      4          8           0        0.692448   -1.102805    0.000000
+      5          8           0        0.667932    1.088831    0.000000
+      6          1           0       -1.752034   -0.654914   -0.864568
+      7          1           0       -1.752034   -0.654914    0.864568
+      8          1           0       -1.487992    2.110041    0.000000
+      9          1           0       -2.810174    1.380117   -0.873805
+     10          1           0       -2.810174    1.380117    0.873805
+     11          1           0        1.610951    0.938996    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.516831   0.000000
+     3  C    2.626331   1.534997   0.000000
+     4  O    1.192486   2.383437   3.732237   0.000000
+     5  O    1.328423   2.422021   2.853326   2.191774   0.000000
+     6  H    2.084752   1.082980   2.163217   2.631268   3.105538
+     7  H    2.084752   1.082980   2.163217   2.631268   3.105538
+     8  H    2.691553   2.183454   1.078773   3.882872   2.385556
+     9  H    3.341632   2.169421   1.082491   4.381415   3.598001
+    10  H    3.341632   2.169421   1.082491   4.381415   3.598001
+    11  H    1.862771   3.230734   3.805279   2.238884   0.954848
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.729136   0.000000
+     8  H    2.908982   2.908982   0.000000
+     9  H    2.293709   2.878012   1.744847   0.000000
+    10  H    2.878012   2.293709   1.744847   1.747610   0.000000
+    11  H    3.820693   3.820693   3.312823   4.528187   4.528187
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.661623    0.000000
+      2          6           0        0.830744    0.607487    0.000000
+      3          6           0        0.109394    1.962429    0.000000
+      4          8           0        0.485482   -1.750810    0.000000
+      5          8           0       -1.319437   -0.507371    0.000000
+      6          1           0        1.478029    0.527555    0.864568
+      7          1           0        1.478029    0.527555   -0.864568
+      8          1           0       -0.963661    1.851506    0.000000
+      9          1           0        0.379899    2.541289    0.873805
+     10          1           0        0.379899    2.541289   -0.873805
+     11          1           0       -1.721379   -1.373499    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0078395           3.8392960           2.8708156
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.0844286639 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999959   -0.000000   -0.000000   -0.009032 Ang=  -1.03 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838038534     A.U. after   12 cycles
+            NFock= 12  Conv=0.26D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.008304777   -0.006970340   -0.000000000
+      2        6           0.000931271    0.002497141    0.000000000
+      3        6           0.001168186    0.001780847    0.000000000
+      4        8          -0.005488154    0.002150004   -0.000000000
+      5        8          -0.004004540    0.004422892   -0.000000000
+      6        1           0.001399488   -0.002392411    0.000333426
+      7        1           0.001399488   -0.002392411   -0.000333426
+      8        1           0.001141122    0.001460376    0.000000000
+      9        1          -0.000679709    0.000457755   -0.000458212
+     10        1          -0.000679709    0.000457755    0.000458212
+     11        1          -0.003492221   -0.001471608    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008304777 RMS     0.002666745
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008370885 RMS     0.002495471
+ Search for a local minimum.
+ Step number   5 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    2    3    4    5
+ DE= -1.94D-03 DEPred=-2.50D-03 R= 7.76D-01
+ TightC=F SS=  1.41D+00  RLast= 1.54D-01 DXNew= 1.3971D+00 4.6139D-01
+ Trust test= 7.76D-01 RLast= 1.54D-01 DXMaxT set to 8.31D-01
+ ITU=  1  1  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00892   0.01693   0.02089   0.03448   0.05911
+     Eigenvalues ---    0.06571   0.06703   0.10679   0.12741   0.15787
+     Eigenvalues ---    0.16000   0.16011   0.16610   0.21936   0.24840
+     Eigenvalues ---    0.29557   0.38220   0.42224   0.45980   0.47636
+     Eigenvalues ---    0.47691   0.47693   0.47695   0.48437   0.53115
+     Eigenvalues ---    1.356121000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.12079671D-04 EMin= 8.91963585D-03
+ Quartic linear search produced a step of -0.25609.
+ Iteration  1 RMS(Cart)=  0.01811748 RMS(Int)=  0.00010867
+ Iteration  2 RMS(Cart)=  0.00012692 RMS(Int)=  0.00001465
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001465
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 3.88D-10 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86639  -0.00466   0.00203  -0.00851  -0.00648   2.85992
+    R2        2.25347  -0.00473   0.00408  -0.00782  -0.00375   2.24972
+    R3        2.51036  -0.00081  -0.00210   0.00354   0.00144   2.51180
+    R4        2.90072   0.00322   0.00378   0.00178   0.00556   2.90629
+    R5        2.04653   0.00064   0.00355  -0.00168   0.00187   2.04840
+    R6        2.04653   0.00064   0.00355  -0.00168   0.00187   2.04840
+    R7        2.03859   0.00185   0.00427  -0.00157   0.00270   2.04128
+    R8        2.04561   0.00081   0.00403  -0.00217   0.00186   2.04747
+    R9        2.04561   0.00081   0.00403  -0.00217   0.00186   2.04747
+   R10        1.80440  -0.00322  -0.00649   0.00378  -0.00271   1.80169
+    A1        2.14270   0.00023   0.00414  -0.00311   0.00102   2.14373
+    A2        2.03401  -0.00837  -0.02401   0.00245  -0.02156   2.01245
+    A3        2.10647   0.00814   0.01988   0.00066   0.02053   2.12701
+    A4        2.07278  -0.00416  -0.00286  -0.00665  -0.00949   2.06329
+    A5        1.83961  -0.00015  -0.00438  -0.00395  -0.00830   1.83131
+    A6        1.83961  -0.00015  -0.00438  -0.00395  -0.00830   1.83131
+    A7        1.92413   0.00303   0.00866   0.01013   0.01876   1.94289
+    A8        1.92413   0.00303   0.00866   0.01013   0.01876   1.94289
+    A9        1.84901  -0.00168  -0.00757  -0.00707  -0.01467   1.83434
+   A10        1.95701  -0.00013   0.00043   0.00007   0.00050   1.95751
+   A11        1.93327   0.00055   0.00129   0.00087   0.00216   1.93543
+   A12        1.93327   0.00055   0.00129   0.00087   0.00216   1.93543
+   A13        1.87921  -0.00024  -0.00071  -0.00006  -0.00077   1.87844
+   A14        1.87921  -0.00024  -0.00071  -0.00006  -0.00077   1.87844
+   A15        1.87884  -0.00054  -0.00179  -0.00182  -0.00361   1.87523
+   A16        1.88891  -0.00361  -0.00142  -0.00880  -0.01022   1.87869
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.97564   0.00100   0.00586   0.00554   0.01142  -0.96422
+    D3        0.97564  -0.00100  -0.00586  -0.00554  -0.01142   0.96422
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.16595   0.00100   0.00586   0.00554   0.01142   2.17737
+    D6       -2.16595  -0.00100  -0.00586  -0.00554  -0.01142  -2.17737
+    D7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+   D10        2.09979  -0.00002   0.00028   0.00057   0.00086   2.10065
+   D11       -2.09979   0.00002  -0.00028  -0.00057  -0.00086  -2.10065
+   D12       -2.12392   0.00078   0.00075   0.00173   0.00251  -2.12141
+   D13       -0.02413   0.00076   0.00104   0.00231   0.00337  -0.02076
+   D14        2.05947   0.00080   0.00047   0.00116   0.00165   2.06112
+   D15        2.12392  -0.00078  -0.00075  -0.00173  -0.00251   2.12141
+   D16       -2.05947  -0.00080  -0.00047  -0.00116  -0.00165  -2.06112
+   D17        0.02413  -0.00076  -0.00104  -0.00231  -0.00337   0.02076
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.008371     0.000450     NO
+ RMS     Force            0.002525     0.000300     NO
+ Maximum Displacement     0.054611     0.001800     NO
+ RMS     Displacement     0.018133     0.001200     NO
+ Predicted change in Energy=-3.459250D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.055415   -0.098457    0.000000
+      2          6           0       -1.457861   -0.078908    0.000000
+      3          6           0       -2.167470    1.285538    0.000000
+      4          8           0        0.687807   -1.107108    0.000000
+      5          8           0        0.639033    1.095749    0.000000
+      6          1           0       -1.744757   -0.672323   -0.860544
+      7          1           0       -1.744757   -0.672323    0.860544
+      8          1           0       -1.467869    2.108577    0.000000
+      9          1           0       -2.799626    1.392275   -0.873441
+     10          1           0       -2.799626    1.392275    0.873441
+     11          1           0        1.582210    0.956403    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513402   0.000000
+     3  C    2.618523   1.537940   0.000000
+     4  O    1.190503   2.379304   3.725234   0.000000
+     5  O    1.329187   2.403494   2.812913   2.203397   0.000000
+     6  H    2.076169   1.083969   2.180010   2.616667   3.090157
+     7  H    2.076169   1.083969   2.180010   2.616667   3.090157
+     8  H    2.681678   2.187508   1.080201   3.871379   2.337704
+     9  H    3.337131   2.174308   1.083473   4.378585   3.560225
+    10  H    3.337131   2.174308   1.083473   4.378585   3.560225
+    11  H    1.855757   3.211526   3.764097   2.249008   0.953415
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721089   0.000000
+     8  H    2.924143   2.924143   0.000000
+     9  H    2.318509   2.895172   1.746301   0.000000
+    10  H    2.895172   2.318509   1.746301   1.746883   0.000000
+    11  H    3.802893   3.802893   3.260443   4.489251   4.489251
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.665608    0.000000
+      2          6           0        0.836496    0.595605    0.000000
+      3          6           0        0.109079    1.950641    0.000000
+      4          8           0        0.476983   -1.756381    0.000000
+      5          8           0       -1.315435   -0.474898    0.000000
+      6          1           0        1.488399    0.498269    0.860544
+      7          1           0        1.488399    0.498269   -0.860544
+      8          1           0       -0.965064    1.836400    0.000000
+      9          1           0        0.377083    2.533040    0.873441
+     10          1           0        0.377083    2.533040   -0.873441
+     11          1           0       -1.731741   -1.332621    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9961968           3.8788247           2.8913809
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.3816763981 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.78D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999994    0.000000    0.000000    0.003489 Ang=   0.40 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838402068     A.U. after   10 cycles
+            NFock= 10  Conv=0.74D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001253770   -0.002238548    0.000000000
+      2        6           0.000625739    0.000329409    0.000000000
+      3        6          -0.000245635    0.000227055    0.000000000
+      4        8          -0.000983829    0.002648948   -0.000000000
+      5        8           0.000585907   -0.000728416   -0.000000000
+      6        1          -0.000135493   -0.000098156   -0.000222733
+      7        1          -0.000135493   -0.000098156    0.000222733
+      8        1           0.000306759   -0.000036626   -0.000000000
+      9        1          -0.000142715   -0.000009508   -0.000155436
+     10        1          -0.000142715   -0.000009508    0.000155436
+     11        1          -0.000986294    0.000013507   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002648948 RMS     0.000725437
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002766924 RMS     0.000504053
+ Search for a local minimum.
+ Step number   6 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    2    3    4    5    6
+ DE= -3.64D-04 DEPred=-3.46D-04 R= 1.05D+00
+ TightC=F SS=  1.41D+00  RLast= 5.33D-02 DXNew= 1.3971D+00 1.6000D-01
+ Trust test= 1.05D+00 RLast= 5.33D-02 DXMaxT set to 8.31D-01
+ ITU=  1  1  1  0  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00895   0.01693   0.02089   0.03471   0.05868
+     Eigenvalues ---    0.06558   0.06695   0.10924   0.12686   0.15807
+     Eigenvalues ---    0.15981   0.16000   0.16778   0.21864   0.24809
+     Eigenvalues ---    0.29519   0.40033   0.42156   0.46244   0.47687
+     Eigenvalues ---    0.47691   0.47695   0.47747   0.48732   0.51288
+     Eigenvalues ---    1.269301000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.49960429D-05 EMin= 8.94552708D-03
+ Quartic linear search produced a step of  0.01948.
+ Iteration  1 RMS(Cart)=  0.00198322 RMS(Int)=  0.00000265
+ Iteration  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00000100
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000100
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.64D-11 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85992  -0.00013  -0.00013   0.00007  -0.00006   2.85986
+    R2        2.24972  -0.00277  -0.00007  -0.00210  -0.00217   2.24755
+    R3        2.51180  -0.00082   0.00003  -0.00100  -0.00097   2.51083
+    R4        2.90629   0.00026   0.00011   0.00058   0.00069   2.90698
+    R5        2.04840   0.00027   0.00004   0.00055   0.00059   2.04899
+    R6        2.04840   0.00027   0.00004   0.00055   0.00059   2.04899
+    R7        2.04128   0.00017   0.00005   0.00027   0.00033   2.04161
+    R8        2.04747   0.00021   0.00004   0.00041   0.00044   2.04791
+    R9        2.04747   0.00021   0.00004   0.00041   0.00044   2.04791
+   R10        1.80169  -0.00098  -0.00005  -0.00186  -0.00191   1.79978
+    A1        2.14373   0.00082   0.00002   0.00338   0.00340   2.14712
+    A2        2.01245  -0.00035  -0.00042  -0.00143  -0.00185   2.01060
+    A3        2.12701  -0.00047   0.00040  -0.00194  -0.00154   2.12546
+    A4        2.06329  -0.00014  -0.00018  -0.00025  -0.00044   2.06285
+    A5        1.83131   0.00010  -0.00016   0.00072   0.00056   1.83187
+    A6        1.83131   0.00010  -0.00016   0.00072   0.00056   1.83187
+    A7        1.94289  -0.00002   0.00037  -0.00059  -0.00022   1.94267
+    A8        1.94289  -0.00002   0.00037  -0.00059  -0.00022   1.94267
+    A9        1.83434   0.00001  -0.00029   0.00015  -0.00014   1.83420
+   A10        1.95751  -0.00036   0.00001  -0.00242  -0.00242   1.95510
+   A11        1.93543   0.00004   0.00004   0.00033   0.00037   1.93580
+   A12        1.93543   0.00004   0.00004   0.00033   0.00037   1.93580
+   A13        1.87844   0.00015  -0.00002   0.00089   0.00088   1.87932
+   A14        1.87844   0.00015  -0.00002   0.00089   0.00088   1.87932
+   A15        1.87523  -0.00001  -0.00007   0.00011   0.00004   1.87527
+   A16        1.87869  -0.00024  -0.00020  -0.00093  -0.00113   1.87756
+    D1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D2       -0.96422  -0.00004   0.00022  -0.00036  -0.00014  -0.96436
+    D3        0.96422   0.00004  -0.00022   0.00036   0.00014   0.96436
+    D4        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.17737  -0.00004   0.00022  -0.00036  -0.00014   2.17723
+    D6       -2.17737   0.00004  -0.00022   0.00036   0.00014  -2.17723
+    D7        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D8        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+   D10        2.10065  -0.00002   0.00002  -0.00028  -0.00026   2.10039
+   D11       -2.10065   0.00002  -0.00002   0.00028   0.00026  -2.10039
+   D12       -2.12141  -0.00001   0.00005  -0.00028  -0.00023  -2.12164
+   D13       -0.02076  -0.00003   0.00007  -0.00056  -0.00049  -0.02126
+   D14        2.06112   0.00001   0.00003   0.00000   0.00003   2.06116
+   D15        2.12141   0.00001  -0.00005   0.00028   0.00023   2.12164
+   D16       -2.06112  -0.00001  -0.00003  -0.00000  -0.00003  -2.06116
+   D17        0.02076   0.00003  -0.00007   0.00056   0.00049   0.02126
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002767     0.000450     NO
+ RMS     Force            0.000510     0.000300     NO
+ Maximum Displacement     0.006204     0.001800     NO
+ RMS     Displacement     0.001983     0.001200     NO
+ Predicted change in Energy=-7.631043D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.055316   -0.099296    0.000000
+      2          6           0       -1.457926   -0.079523    0.000000
+      3          6           0       -2.166907    1.285661    0.000000
+      4          8           0        0.690368   -1.104917    0.000000
+      5          8           0        0.636673    1.095442    0.000000
+      6          1           0       -1.745571   -0.672854   -0.860746
+      7          1           0       -1.745571   -0.672854    0.860746
+      8          1           0       -1.464728    2.106729    0.000000
+      9          1           0       -2.799040    1.393263   -0.873642
+     10          1           0       -2.799040    1.393263    0.873642
+     11          1           0        1.578927    0.956783    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513371   0.000000
+     3  C    2.618469   1.538305   0.000000
+     4  O    1.189354   2.380461   3.725437   0.000000
+     5  O    1.328674   2.401643   2.810025   2.201014   0.000000
+     6  H    2.076788   1.084280   2.180410   2.619420   3.089149
+     7  H    2.076788   1.084280   2.180410   2.619420   3.089149
+     8  H    2.679008   2.186263   1.080374   3.867701   2.332078
+     9  H    3.337414   2.175072   1.083707   4.379512   3.557538
+    10  H    3.337414   2.175072   1.083707   4.379512   3.557538
+    11  H    1.853831   3.208801   3.760243   2.245026   0.952401
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721491   0.000000
+     8  H    2.923326   2.923326   0.000000
+     9  H    2.319225   2.895986   1.747190   0.000000
+    10  H    2.895986   2.319225   1.747190   1.747284   0.000000
+    11  H    3.801169   3.801169   3.253646   4.485572   4.485572
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.666022    0.000000
+      2          6           0        0.838056    0.594119    0.000000
+      3          6           0        0.111571    1.950069    0.000000
+      4          8           0        0.471455   -1.757944    0.000000
+      5          8           0       -1.314329   -0.471305    0.000000
+      6          1           0        1.490175    0.496538    0.860746
+      7          1           0        1.490175    0.496538   -0.860746
+      8          1           0       -0.962560    1.834090    0.000000
+      9          1           0        0.379662    2.532562    0.873642
+     10          1           0        0.379662    2.532562   -0.873642
+     11          1           0       -1.731880   -1.327295    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0175336           3.8791478           2.8933895
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4474792209 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000949 Ang=   0.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838409653     A.U. after    8 cycles
+            NFock=  8  Conv=0.91D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000175798   -0.000457224    0.000000000
+      2        6           0.000188920   -0.000182999   -0.000000000
+      3        6          -0.000001510    0.000165124   -0.000000000
+      4        8          -0.000335861    0.000383533    0.000000000
+      5        8          -0.000043705    0.000152544    0.000000000
+      6        1          -0.000059467   -0.000014687   -0.000059751
+      7        1          -0.000059467   -0.000014687    0.000059751
+      8        1          -0.000036713    0.000016965   -0.000000000
+      9        1           0.000004863   -0.000030255   -0.000027988
+     10        1           0.000004863   -0.000030255    0.000027988
+     11        1           0.000162280    0.000011941   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000457224 RMS     0.000142243
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000503617 RMS     0.000095950
+ Search for a local minimum.
+ Step number   7 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    2    3    4    5    6
+                                                      7
+ DE= -7.58D-06 DEPred=-7.63D-06 R= 9.94D-01
+ TightC=F SS=  1.41D+00  RLast= 6.25D-03 DXNew= 1.3971D+00 1.8737D-02
+ Trust test= 9.94D-01 RLast= 6.25D-03 DXMaxT set to 8.31D-01
+ ITU=  1  1  1  1  0  1  0
+     Eigenvalues ---    0.00894   0.01693   0.02089   0.03473   0.05876
+     Eigenvalues ---    0.06570   0.06708   0.11032   0.12685   0.15886
+     Eigenvalues ---    0.16000   0.16370   0.16689   0.21828   0.26342
+     Eigenvalues ---    0.29285   0.39405   0.41273   0.46489   0.47650
+     Eigenvalues ---    0.47691   0.47695   0.47922   0.48644   0.55486
+     Eigenvalues ---    1.129831000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     7    6
+ RFO step:  Lambda=-7.13513274D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.95783    0.04217
+ Iteration  1 RMS(Cart)=  0.00029119 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000003
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 6.05D-11 for atom    11.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85986  -0.00004   0.00000  -0.00012  -0.00012   2.85974
+    R2        2.24755  -0.00050   0.00009  -0.00063  -0.00054   2.24701
+    R3        2.51083   0.00020   0.00004   0.00044   0.00048   2.51131
+    R4        2.90698   0.00012  -0.00003   0.00042   0.00039   2.90736
+    R5        2.04899   0.00007  -0.00002   0.00023   0.00021   2.04920
+    R6        2.04899   0.00007  -0.00002   0.00023   0.00021   2.04920
+    R7        2.04161  -0.00001  -0.00001   0.00004   0.00003   2.04164
+    R8        2.04791   0.00002  -0.00002   0.00010   0.00009   2.04800
+    R9        2.04791   0.00002  -0.00002   0.00010   0.00009   2.04800
+   R10        1.79978   0.00016   0.00008   0.00014   0.00022   1.80000
+    A1        2.14712  -0.00013  -0.00014  -0.00018  -0.00033   2.14680
+    A2        2.01060   0.00007   0.00008  -0.00000   0.00007   2.01067
+    A3        2.12546   0.00005   0.00007   0.00019   0.00025   2.12571
+    A4        2.06285  -0.00000   0.00002  -0.00006  -0.00004   2.06281
+    A5        1.83187   0.00003  -0.00002   0.00034   0.00032   1.83219
+    A6        1.83187   0.00003  -0.00002   0.00034   0.00032   1.83219
+    A7        1.94267  -0.00003   0.00001  -0.00031  -0.00030   1.94237
+    A8        1.94267  -0.00003   0.00001  -0.00031  -0.00030   1.94237
+    A9        1.83420   0.00001   0.00001   0.00007   0.00007   1.83427
+   A10        1.95510   0.00008   0.00010   0.00031   0.00042   1.95551
+   A11        1.93580  -0.00006  -0.00002  -0.00031  -0.00033   1.93547
+   A12        1.93580  -0.00006  -0.00002  -0.00031  -0.00033   1.93547
+   A13        1.87932  -0.00000  -0.00004   0.00008   0.00004   1.87937
+   A14        1.87932  -0.00000  -0.00004   0.00008   0.00004   1.87937
+   A15        1.87527   0.00004  -0.00000   0.00016   0.00016   1.87543
+   A16        1.87756   0.00006   0.00005   0.00026   0.00031   1.87786
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -0.96436  -0.00002   0.00001  -0.00017  -0.00016  -0.96452
+    D3        0.96436   0.00002  -0.00001   0.00017   0.00016   0.96452
+    D4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.17723  -0.00002   0.00001  -0.00017  -0.00016   2.17707
+    D6       -2.17723   0.00002  -0.00001   0.00017   0.00016  -2.17707
+    D7        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
+    D8        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.10039   0.00001   0.00001   0.00010   0.00011   2.10050
+   D11       -2.10039  -0.00001  -0.00001  -0.00010  -0.00011  -2.10050
+   D12       -2.12164  -0.00001   0.00001  -0.00016  -0.00015  -2.12179
+   D13       -0.02126  -0.00001   0.00002  -0.00006  -0.00004  -0.02129
+   D14        2.06116  -0.00002  -0.00000  -0.00026  -0.00026   2.06090
+   D15        2.12164   0.00001  -0.00001   0.00016   0.00015   2.12179
+   D16       -2.06116   0.00002   0.00000   0.00026   0.00026  -2.06090
+   D17        0.02126   0.00001  -0.00002   0.00006   0.00004   0.02129
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000504     0.000450     NO
+ RMS     Force            0.000097     0.000300     YES
+ Maximum Displacement     0.000776     0.001800     YES
+ RMS     Displacement     0.000291     0.001200     YES
+ Predicted change in Energy=-3.567547D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.055382   -0.099410    0.000000
+      2          6           0       -1.457797   -0.079644    0.000000
+      3          6           0       -2.166823    1.285747    0.000000
+      4          8           0        0.689957   -1.104993    0.000000
+      5          8           0        0.636934    1.095514    0.000000
+      6          1           0       -1.745801   -0.672841   -0.860856
+      7          1           0       -1.745801   -0.672841    0.860856
+      8          1           0       -1.464947    2.107092    0.000000
+      9          1           0       -2.798970    1.393008   -0.873730
+     10          1           0       -2.798970    1.393008    0.873730
+     11          1           0        1.579337    0.957059    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513308   0.000000
+     3  C    2.618560   1.538510   0.000000
+     4  O    1.189068   2.379955   3.725162   0.000000
+     5  O    1.328926   2.401852   2.810203   2.201146   0.000000
+     6  H    2.077055   1.084390   2.180458   2.619303   3.089592
+     7  H    2.077055   1.084390   2.180458   2.619303   3.089592
+     8  H    2.679562   2.186748   1.080387   3.867959   2.332637
+     9  H    3.337371   2.175053   1.083753   4.379045   3.557716
+    10  H    3.337371   2.175053   1.083753   4.379045   3.557716
+    11  H    1.854337   3.209196   3.760552   2.245675   0.952520
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721712   0.000000
+     8  H    2.923692   2.923692   0.000000
+     9  H    2.318849   2.895805   1.747266   0.000000
+    10  H    2.895805   2.318849   1.747266   1.747460   0.000000
+    11  H    3.801867   3.801867   3.254265   4.485870   4.485870
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  CS[SG(C3H2O2),X(H4)]
+ Deg. of freedom    17
+ Full point group                 CS      NOp   2
+ Largest Abelian subgroup         CS      NOp   2
+ Largest concise Abelian subgroup CS      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.666122    0.000000
+      2          6           0        0.838113    0.593904    0.000000
+      3          6           0        0.111575    1.950059    0.000000
+      4          8           0        0.471617   -1.757663    0.000000
+      5          8           0       -1.314579   -0.471371    0.000000
+      6          1           0        1.490317    0.496650    0.860856
+      7          1           0        1.490317    0.496650   -0.860856
+      8          1           0       -0.962620    1.834560    0.000000
+      9          1           0        0.379996    2.532352    0.873730
+     10          1           0        0.379996    2.532352   -0.873730
+     11          1           0       -1.732443   -1.327341    0.000000
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0140661           3.8796051           2.8933776
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    63 symmetry adapted cartesian basis functions of A'  symmetry.
+ There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
+ There are    63 symmetry adapted basis functions of A'  symmetry.
+ There are    24 symmetry adapted basis functions of A"  symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4435567879 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=    9 SFac= 1.49D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    63    24
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    63    24
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000004 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Beta  Orbitals:
+       Occupied  (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
+                 (A') (A') (A") (A") (A') (A') (A') (A") (A") (A')
+       Virtual   (A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
+                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
+                 (A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
+                 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
+                 (A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
+                 (A') (A') (A') (A') (A') (A') (A')
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838410009     A.U. after    8 cycles
+            NFock=  8  Conv=0.61D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000003917    0.000008085   -0.000000000
+      2        6           0.000033357   -0.000043755    0.000000000
+      3        6          -0.000032618    0.000055866    0.000000000
+      4        8           0.000008059   -0.000001577    0.000000000
+      5        8          -0.000020898   -0.000007987    0.000000000
+      6        1           0.000000265    0.000014901    0.000008357
+      7        1           0.000000265    0.000014901   -0.000008357
+      8        1          -0.000015482   -0.000021004   -0.000000000
+      9        1           0.000009310   -0.000004993    0.000013066
+     10        1           0.000009310   -0.000004993   -0.000013066
+     11        1           0.000012349   -0.000009444   -0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000055866 RMS     0.000017348
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000035663 RMS     0.000010965
+ Search for a local minimum.
+ Step number   8 out of a maximum of   53 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    2    3    4    5    6
+                                                      7    8
+ DE= -3.56D-07 DEPred=-3.57D-07 R= 9.99D-01
+ Trust test= 9.99D-01 RLast= 1.49D-03 DXMaxT set to 8.31D-01
+ ITU=  0  1  1  1  1  0  1  0
+     Eigenvalues ---    0.00894   0.01693   0.02089   0.03473   0.05875
+     Eigenvalues ---    0.06569   0.06698   0.10687   0.12685   0.15788
+     Eigenvalues ---    0.16000   0.16537   0.16681   0.21877   0.26133
+     Eigenvalues ---    0.29493   0.40110   0.41175   0.45947   0.47690
+     Eigenvalues ---    0.47691   0.47695   0.47841   0.48997   0.55699
+     Eigenvalues ---    1.121371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     8    7    6
+ RFO step:  Lambda=-1.36678415D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.05178   -0.04528   -0.00650
+ Iteration  1 RMS(Cart)=  0.00010209 RMS(Int)=  0.00000001
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 4.70D-12 for atom    10.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85974  -0.00000  -0.00001  -0.00002  -0.00003   2.85971
+    R2        2.24701   0.00001  -0.00004   0.00004  -0.00000   2.24701
+    R3        2.51131  -0.00002   0.00002  -0.00005  -0.00003   2.51127
+    R4        2.90736   0.00004   0.00002   0.00006   0.00008   2.90745
+    R5        2.04920  -0.00001   0.00001  -0.00004  -0.00003   2.04917
+    R6        2.04920  -0.00001   0.00001  -0.00004  -0.00003   2.04917
+    R7        2.04164  -0.00003   0.00000  -0.00006  -0.00006   2.04158
+    R8        2.04800  -0.00002   0.00001  -0.00004  -0.00004   2.04796
+    R9        2.04800  -0.00002   0.00001  -0.00004  -0.00004   2.04796
+   R10        1.80000   0.00001  -0.00000   0.00003   0.00003   1.80003
+    A1        2.14680   0.00000   0.00001   0.00000   0.00001   2.14681
+    A2        2.01067   0.00000  -0.00001   0.00002   0.00001   2.01068
+    A3        2.12571  -0.00001   0.00000  -0.00002  -0.00002   2.12570
+    A4        2.06281   0.00003  -0.00000   0.00012   0.00011   2.06293
+    A5        1.83219  -0.00001   0.00002  -0.00001   0.00001   1.83220
+    A6        1.83219  -0.00001   0.00002  -0.00001   0.00001   1.83220
+    A7        1.94237  -0.00001  -0.00002  -0.00007  -0.00009   1.94228
+    A8        1.94237  -0.00001  -0.00002  -0.00007  -0.00009   1.94228
+    A9        1.83427   0.00001   0.00000   0.00004   0.00005   1.83431
+   A10        1.95551  -0.00000   0.00001   0.00000   0.00001   1.95552
+   A11        1.93547  -0.00000  -0.00001  -0.00001  -0.00003   1.93544
+   A12        1.93547  -0.00000  -0.00001  -0.00001  -0.00003   1.93544
+   A13        1.87937   0.00000   0.00001   0.00001   0.00002   1.87939
+   A14        1.87937   0.00000   0.00001   0.00001   0.00002   1.87939
+   A15        1.87543   0.00000   0.00001   0.00000   0.00001   1.87544
+   A16        1.87786  -0.00001   0.00001  -0.00010  -0.00010   1.87777
+    D1        3.14159  -0.00000  -0.00000  -0.00000   0.00000   3.14159
+    D2       -0.96452  -0.00000  -0.00001  -0.00002  -0.00003  -0.96455
+    D3        0.96452   0.00000   0.00001   0.00002   0.00003   0.96455
+    D4        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    D5        2.17707  -0.00000  -0.00001  -0.00002  -0.00003   2.17704
+    D6       -2.17707   0.00000   0.00001   0.00002   0.00003  -2.17704
+    D7        3.14159   0.00000  -0.00000   0.00000   0.00000   3.14159
+    D8        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+    D9        0.00000  -0.00000   0.00000  -0.00000   0.00000   0.00000
+   D10        2.10050   0.00000   0.00000   0.00001   0.00001   2.10051
+   D11       -2.10050  -0.00000  -0.00000  -0.00001  -0.00001  -2.10051
+   D12       -2.12179  -0.00000  -0.00001  -0.00002  -0.00003  -2.12182
+   D13       -0.02129  -0.00000  -0.00001  -0.00001  -0.00001  -0.02130
+   D14        2.06090  -0.00000  -0.00001  -0.00002  -0.00004   2.06086
+   D15        2.12179   0.00000   0.00001   0.00002   0.00003   2.12182
+   D16       -2.06090   0.00000   0.00001   0.00002   0.00004  -2.06086
+   D17        0.02129   0.00000   0.00001   0.00001   0.00001   0.02130
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000036     0.000450     YES
+ RMS     Force            0.000011     0.000300     YES
+ Maximum Displacement     0.000319     0.001800     YES
+ RMS     Displacement     0.000102     0.001200     YES
+ Predicted change in Energy=-7.963301D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5133         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1891         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3289         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5385         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0844         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0804         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0838         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0838         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.0024         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              115.2031         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              121.7944         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              118.1905         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              104.9766         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              104.9766         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.2895         -DE/DX =    0.0                 !
+ ! A8    A(3,2,7)              111.2895         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              105.0958         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              112.0425         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.8945         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.8945         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.6798         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.6798         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.4542         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.5936         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            180.0            -DE/DX =    0.0                 !
+ ! D2    D(4,1,2,6)            -55.263          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             55.263          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)              0.0            -DE/DX =    0.0                 !
+ ! D5    D(5,1,2,6)            124.737          -DE/DX =    0.0                 !
+ ! D6    D(5,1,2,7)           -124.737          -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)           180.0            -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0            -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)              0.0            -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            120.3497         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)          -120.3497         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)           -121.5696         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             -1.2199         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           118.0806         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            121.5696         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)           -118.0806         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)             1.2199         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02205871 RMS(Int)=  0.02015299
+ Iteration  2 RMS(Cart)=  0.00052304 RMS(Int)=  0.02014939
+ Iteration  3 RMS(Cart)=  0.00000121 RMS(Int)=  0.02014939
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02014939
+ Iteration  1 RMS(Cart)=  0.01264696 RMS(Int)=  0.01154917
+ Iteration  2 RMS(Cart)=  0.00725647 RMS(Int)=  0.01288348
+ Iteration  3 RMS(Cart)=  0.00416227 RMS(Int)=  0.01463249
+ Iteration  4 RMS(Cart)=  0.00238710 RMS(Int)=  0.01585495
+ Iteration  5 RMS(Cart)=  0.00136892 RMS(Int)=  0.01661116
+ Iteration  6 RMS(Cart)=  0.00078500 RMS(Int)=  0.01706031
+ Iteration  7 RMS(Cart)=  0.00045014 RMS(Int)=  0.01732252
+ Iteration  8 RMS(Cart)=  0.00025812 RMS(Int)=  0.01747434
+ Iteration  9 RMS(Cart)=  0.00014801 RMS(Int)=  0.01756186
+ Iteration 10 RMS(Cart)=  0.00008487 RMS(Int)=  0.01761219
+ Iteration 11 RMS(Cart)=  0.00004867 RMS(Int)=  0.01764110
+ Iteration 12 RMS(Cart)=  0.00002791 RMS(Int)=  0.01765770
+ Iteration 13 RMS(Cart)=  0.00001600 RMS(Int)=  0.01766722
+ Iteration 14 RMS(Cart)=  0.00000918 RMS(Int)=  0.01767268
+ Iteration 15 RMS(Cart)=  0.00000526 RMS(Int)=  0.01767581
+ Iteration 16 RMS(Cart)=  0.00000302 RMS(Int)=  0.01767761
+ Iteration 17 RMS(Cart)=  0.00000173 RMS(Int)=  0.01767864
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01767923
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054741   -0.096645   -0.041418
+      2          6           0       -1.456921   -0.078319    0.029603
+      3          6           0       -2.167947    1.285431   -0.014587
+      4          8           0        0.689393   -1.101292   -0.085660
+      5          8           0        0.638765    1.092110    0.072308
+      6          1           0       -1.787408   -0.649048   -0.831279
+      7          1           0       -1.701241   -0.693472    0.888658
+      8          1           0       -1.467440    2.106729   -0.060638
+      9          1           0       -2.815199    1.355900   -0.881030
+     10          1           0       -2.785124    1.428143    0.864810
+     11          1           0        1.580882    0.952163    0.059234
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513441   0.000000
+     3  C    2.617479   1.538611   0.000000
+     4  O    1.189140   2.380425   3.723692   0.000000
+     5  O    1.329345   2.400756   2.814703   2.199666   0.000000
+     6  H    2.079073   1.084468   2.134012   2.625836   3.120003
+     7  H    2.074782   1.084473   2.224798   2.613569   3.054564
+     8  H    2.678108   2.186936   1.080445   3.865740   2.341628
+     9  H    3.324364   2.175122   1.083801   4.353455   3.592813
+    10  H    3.348293   2.175114   1.083796   4.401556   3.530438
+    11  H    1.854517   3.207962   3.764337   2.243306   0.952544
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722667   0.000000
+     8  H    2.879336   2.965966   0.000000
+     9  H    2.253586   2.927905   1.747353   0.000000
+    10  H    2.861272   2.382566   1.747348   1.747593   0.000000
+    11  H    3.834353   3.764093   3.261848   4.513605   4.465145
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=CS   [SG(C3H2O2),X(H4)]
+ New FWG=C01  [X(C3H6O2)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.657613   -0.096799    0.025864
+      2          6           0        0.709831   -0.739357   -0.062009
+      3          6           0        1.946050    0.171686    0.033319
+      4          8           0       -1.668613   -0.722795    0.033655
+      5          8           0       -0.660798    1.231409   -0.029016
+      6          1           0        0.749462   -1.434753    0.769209
+      7          1           0        0.667320   -1.360586   -0.949899
+      8          1           0        1.675800    1.213903    0.123381
+      9          1           0        2.551282   -0.087005    0.894363
+     10          1           0        2.570896    0.068492   -0.846187
+     11          1           0       -1.569073    1.517857   -0.011017
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0127793           3.8762230           2.8951714
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4371741679 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.82D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.756932   -0.004512   -0.004838    0.653460 Ang= -81.61 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522761.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.837111624     A.U. after   12 cycles
+            NFock= 12  Conv=0.70D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000820693   -0.000837984    0.016345522
+      2        6          -0.000316688   -0.000102929   -0.016861548
+      3        6          -0.000095846    0.000583504    0.007039398
+      4        8          -0.000319114   -0.000069020   -0.006134543
+      5        8          -0.000323941    0.000701156   -0.004713868
+      6        1           0.002248560   -0.004989964    0.001698806
+      7        1          -0.002094817    0.004577417    0.001681316
+      8        1           0.000061676   -0.000003126    0.000430193
+      9        1           0.000289698   -0.000711252    0.000265484
+     10        1          -0.000231721    0.000860499    0.000070675
+     11        1          -0.000038499   -0.000008301    0.000178566
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016861548 RMS     0.004690819
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006364390 RMS     0.002146257
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00912   0.01693   0.02089   0.03463   0.05893
+     Eigenvalues ---    0.06569   0.06698   0.10672   0.12693   0.15788
+     Eigenvalues ---    0.16000   0.16537   0.16681   0.21863   0.26087
+     Eigenvalues ---    0.29480   0.40096   0.41155   0.45946   0.47690
+     Eigenvalues ---    0.47691   0.47695   0.47840   0.48989   0.55699
+     Eigenvalues ---    1.121371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.70707352D-03 EMin= 9.12471539D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04693007 RMS(Int)=  0.01651873
+ Iteration  2 RMS(Cart)=  0.01331657 RMS(Int)=  0.00206586
+ Iteration  3 RMS(Cart)=  0.00032122 RMS(Int)=  0.00204507
+ Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.00204507
+ Iteration  1 RMS(Cart)=  0.00002780 RMS(Int)=  0.00002516
+ Iteration  2 RMS(Cart)=  0.00001594 RMS(Int)=  0.00002807
+ Iteration  3 RMS(Cart)=  0.00000913 RMS(Int)=  0.00003188
+ Iteration  4 RMS(Cart)=  0.00000524 RMS(Int)=  0.00003454
+ Iteration  5 RMS(Cart)=  0.00000300 RMS(Int)=  0.00003619
+ Iteration  6 RMS(Cart)=  0.00000172 RMS(Int)=  0.00003717
+ Iteration  7 RMS(Cart)=  0.00000099 RMS(Int)=  0.00003774
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85999  -0.00012   0.00000   0.00004   0.00004   2.86003
+    R2        2.24715   0.00012   0.00000  -0.00003  -0.00003   2.24712
+    R3        2.51210   0.00007   0.00000   0.00019   0.00019   2.51229
+    R4        2.90755   0.00041   0.00000   0.00080   0.00080   2.90835
+    R5        2.04935   0.00059   0.00000   0.00131   0.00131   2.05065
+    R6        2.04936  -0.00079   0.00000  -0.00157  -0.00157   2.04778
+    R7        2.04175   0.00002   0.00000   0.00001   0.00001   2.04175
+    R8        2.04809  -0.00043   0.00000  -0.00085  -0.00085   2.04724
+    R9        2.04808   0.00030   0.00000   0.00068   0.00068   2.04875
+   R10        1.80005  -0.00004   0.00000  -0.00000  -0.00000   1.80004
+    A1        2.14725  -0.00001   0.00000   0.00653  -0.00116   2.14609
+    A2        2.00862  -0.00010   0.00000   0.00652  -0.00117   2.00745
+    A3        2.12258   0.00061   0.00000   0.00789   0.00014   2.12273
+    A4        2.06118   0.00010   0.00000   0.00041  -0.00000   2.06118
+    A5        1.83461  -0.00258   0.00000  -0.00693  -0.00735   1.82726
+    A6        1.82898   0.00270   0.00000   0.00749   0.00704   1.83603
+    A7        1.87846   0.00603   0.00000   0.04509   0.04532   1.92379
+    A8        2.00580  -0.00587   0.00000  -0.04266  -0.04261   1.96319
+    A9        1.83552  -0.00033   0.00000  -0.00163  -0.00113   1.83439
+   A10        1.95559  -0.00012   0.00000  -0.00095  -0.00096   1.95463
+   A11        1.93539  -0.00108   0.00000  -0.00680  -0.00679   1.92860
+   A12        1.93539   0.00130   0.00000   0.00806   0.00807   1.94346
+   A13        1.87937   0.00058   0.00000   0.00321   0.00321   1.88258
+   A14        1.87937  -0.00061   0.00000  -0.00339  -0.00339   1.87597
+   A15        1.87552  -0.00008   0.00000  -0.00015  -0.00013   1.87539
+   A16        1.87755   0.00001   0.00000   0.00067   0.00067   1.87822
+    D1       -3.07000  -0.00089   0.00000   0.22773   0.22739  -2.84262
+    D2       -0.97584   0.00497   0.00000   0.28089   0.28058  -0.69526
+    D3        0.95428   0.00466   0.00000   0.27933   0.27921   1.23349
+    D4        0.17453  -0.00636   0.00000   0.00000   0.00001   0.17454
+    D5        2.26869  -0.00050   0.00000   0.05316   0.05320   2.32189
+    D6       -2.08437  -0.00081   0.00000   0.05160   0.05183  -2.03254
+    D7        3.09092   0.00252   0.00000   0.10463   0.10455  -3.08772
+    D8        0.05067  -0.00283   0.00000  -0.11948  -0.11940  -0.06873
+    D9       -0.03424   0.00105   0.00000   0.01925   0.01928  -0.01496
+   D10        2.06626   0.00096   0.00000   0.01799   0.01803   2.08429
+   D11       -2.13473   0.00101   0.00000   0.01864   0.01866  -2.11607
+   D12       -2.10547  -0.00036   0.00000  -0.00722  -0.00751  -2.11298
+   D13       -0.00497  -0.00045   0.00000  -0.00848  -0.00876  -0.01373
+   D14        2.07722  -0.00040   0.00000  -0.00783  -0.00813   2.06909
+   D15        2.13972  -0.00058   0.00000  -0.01069  -0.01043   2.12929
+   D16       -2.04297  -0.00067   0.00000  -0.01195  -0.01168  -2.05464
+   D17        0.03923  -0.00062   0.00000  -0.01130  -0.01105   0.02818
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004548     0.000450     NO
+ RMS     Force            0.001567     0.000300     NO
+ Maximum Displacement     0.287465     0.001800     NO
+ RMS     Displacement     0.059065     0.001200     NO
+ Predicted change in Energy=-2.321347D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054789   -0.103081    0.012434
+      2          6           0       -1.458210   -0.081204    0.042835
+      3          6           0       -2.164822    1.284467   -0.022463
+      4          8           0        0.682793   -1.081356   -0.237780
+      5          8           0        0.636951    1.085282    0.140151
+      6          1           0       -1.759366   -0.699914   -0.796257
+      7          1           0       -1.732833   -0.648124    0.924571
+      8          1           0       -1.460623    2.102512   -0.070174
+      9          1           0       -2.800190    1.341425   -0.898083
+     10          1           0       -2.793125    1.445757    0.846218
+     11          1           0        1.577135    0.955936    0.058549
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513462   0.000000
+     3  C    2.617858   1.539032   0.000000
+     4  O    1.189124   2.379693   3.708421   0.000000
+     5  O    1.329448   2.399970   2.813548   2.199830   0.000000
+     6  H    2.073969   1.085160   2.168160   2.534074   3.131472
+     7  H    2.079582   1.083640   2.195084   2.715511   3.039060
+     8  H    2.677301   2.186639   1.080449   3.841788   2.340686
+     9  H    3.326642   2.170279   1.083350   4.293837   3.599650
+    10  H    3.347344   2.181521   1.084153   4.432083   3.520497
+    11  H    1.855043   3.207682   3.757225   2.244598   0.952542
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.721812   0.000000
+     8  H    2.910332   2.937620   0.000000
+     9  H    2.293632   2.901659   1.749036   0.000000
+    10  H    2.893145   2.348339   1.745470   1.747433   0.000000
+    11  H    3.821619   3.778743   3.249489   4.497191   4.467608
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.660309   -0.099119   -0.055327
+      2          6           0        0.712123   -0.734689   -0.110559
+      3          6           0        1.939603    0.172916    0.084806
+      4          8           0       -1.658024   -0.726621    0.102228
+      5          8           0       -0.664349    1.230298   -0.047220
+      6          1           0        0.689707   -1.504970    0.653466
+      7          1           0        0.739043   -1.271187   -1.051687
+      8          1           0        1.659652    1.206215    0.230722
+      9          1           0        2.510510   -0.142064    0.949965
+     10          1           0        2.600889    0.132652   -0.773370
+     11          1           0       -1.569319    1.515285    0.037321
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9380783           3.8869982           2.9092942
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4796049341 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.83D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999964   -0.008070    0.002297   -0.001293 Ang=  -0.97 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522805.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.837124360     A.U. after   13 cycles
+            NFock= 13  Conv=0.34D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001056146    0.004427660   -0.024028680
+      2        6          -0.000090279   -0.002201400    0.000849398
+      3        6           0.000345037    0.000336437    0.003246169
+      4        8           0.000965229   -0.002123655    0.009219355
+      5        8           0.000488206   -0.000781132    0.007457481
+      6        1           0.001982732   -0.000530473    0.001783170
+      7        1          -0.002678918    0.001156610    0.001871682
+      8        1          -0.000063020   -0.000010985   -0.000203091
+      9        1          -0.000008899    0.000042248   -0.000109286
+     10        1           0.000171824   -0.000306235   -0.000083402
+     11        1          -0.000055764   -0.000009076   -0.000002796
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.024028680 RMS     0.004864671
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006071777 RMS     0.002137147
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.27D-05 DEPred=-2.32D-03 R= 5.49D-03
+ Trust test= 5.49D-03 RLast= 4.95D-01 DXMaxT set to 4.15D-01
+ ITU= -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01691   0.02088   0.02131   0.04422   0.05876
+     Eigenvalues ---    0.06565   0.06699   0.10656   0.11235   0.15789
+     Eigenvalues ---    0.15997   0.16538   0.16681   0.21897   0.26077
+     Eigenvalues ---    0.29475   0.40096   0.41151   0.45945   0.47689
+     Eigenvalues ---    0.47691   0.47810   0.47845   0.48986   0.55699
+     Eigenvalues ---    1.121351000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.28561201D-03 EMin= 1.69106222D-02
+ Quartic linear search produced a step of -0.49858.
+ Iteration  1 RMS(Cart)=  0.03566017 RMS(Int)=  0.00194750
+ Iteration  2 RMS(Cart)=  0.00258394 RMS(Int)=  0.00016478
+ Iteration  3 RMS(Cart)=  0.00000202 RMS(Int)=  0.00016477
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016477
+ Iteration  1 RMS(Cart)=  0.00000107 RMS(Int)=  0.00000097
+ Iteration  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000108
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86003   0.00047  -0.00002   0.00059   0.00057   2.86060
+    R2        2.24712   0.00032   0.00001   0.00014   0.00016   2.24728
+    R3        2.51229   0.00020  -0.00010   0.00034   0.00024   2.51253
+    R4        2.90835  -0.00027  -0.00040   0.00062   0.00022   2.90857
+    R5        2.05065  -0.00163  -0.00065  -0.00046  -0.00112   2.04954
+    R6        2.04778   0.00160   0.00078   0.00022   0.00100   2.04879
+    R7        2.04175  -0.00004  -0.00000  -0.00001  -0.00002   2.04174
+    R8        2.04724   0.00010   0.00042  -0.00068  -0.00025   2.04698
+    R9        2.04875  -0.00021  -0.00034   0.00042   0.00008   2.04883
+   R10        1.80004  -0.00005   0.00000  -0.00003  -0.00003   1.80002
+    A1        2.14609   0.00092   0.00058   0.00197   0.00297   2.14906
+    A2        2.00745   0.00017   0.00058   0.00076   0.00177   2.00922
+    A3        2.12273  -0.00011  -0.00007   0.00150   0.00186   2.12458
+    A4        2.06118  -0.00082   0.00000  -0.00192  -0.00225   2.05892
+    A5        1.82726  -0.00141   0.00366  -0.00372  -0.00033   1.82693
+    A6        1.83603   0.00263  -0.00351   0.00719   0.00330   1.83932
+    A7        1.92379   0.00287  -0.02260   0.06724   0.04468   1.96846
+    A8        1.96319  -0.00312   0.02124  -0.06633  -0.04509   1.91810
+    A9        1.83439  -0.00000   0.00056  -0.00048   0.00038   1.83477
+   A10        1.95463   0.00014   0.00048  -0.00029   0.00019   1.95482
+   A11        1.92860   0.00005   0.00339  -0.00621  -0.00282   1.92578
+   A12        1.94346  -0.00041  -0.00402   0.00631   0.00228   1.94574
+   A13        1.88258  -0.00011  -0.00160   0.00249   0.00090   1.88347
+   A14        1.87597   0.00019   0.00169  -0.00246  -0.00077   1.87521
+   A15        1.87539   0.00015   0.00007   0.00019   0.00025   1.87564
+   A16        1.87822  -0.00003  -0.00033   0.00030  -0.00003   1.87819
+    D1       -2.84262  -0.00607  -0.11337  -0.03792  -0.15130  -2.99392
+    D2       -0.69526  -0.00399  -0.13989   0.04601  -0.09392  -0.78918
+    D3        1.23349  -0.00354  -0.13921   0.04679  -0.09237   1.14112
+    D4        0.17454   0.00273  -0.00000   0.00000  -0.00001   0.17453
+    D5        2.32189   0.00481  -0.02653   0.08393   0.05737   2.37927
+    D6       -2.03254   0.00527  -0.02584   0.08470   0.05892  -1.97362
+    D7       -3.08772  -0.00437  -0.05212  -0.02570  -0.07783   3.11764
+    D8       -0.06873   0.00438   0.05953   0.01169   0.07122   0.00249
+    D9       -0.01496  -0.00006  -0.00961   0.03471   0.02506   0.01010
+   D10        2.08429  -0.00008  -0.00899   0.03342   0.02440   2.10869
+   D11       -2.11607  -0.00012  -0.00930   0.03366   0.02432  -2.09175
+   D12       -2.11298   0.00006   0.00374  -0.01481  -0.01123  -2.12421
+   D13       -0.01373   0.00004   0.00437  -0.01610  -0.01189  -0.02562
+   D14        2.06909   0.00000   0.00405  -0.01586  -0.01197   2.05713
+   D15        2.12929   0.00014   0.00520  -0.01666  -0.01126   2.11803
+   D16       -2.05464   0.00012   0.00582  -0.01794  -0.01193  -2.06657
+   D17        0.02818   0.00008   0.00551  -0.01771  -0.01201   0.01618
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.007192     0.000450     NO
+ RMS     Force            0.002064     0.000300     NO
+ Maximum Displacement     0.123181     0.001800     NO
+ RMS     Displacement     0.035558     0.001200     NO
+ Predicted change in Energy=-1.577589D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054434   -0.097000   -0.038985
+      2          6           0       -1.458612   -0.080884    0.004816
+      3          6           0       -2.166880    1.285433   -0.017895
+      4          8           0        0.690252   -1.093040   -0.172596
+      5          8           0        0.636226    1.088504    0.115505
+      6          1           0       -1.764021   -0.725927   -0.811844
+      7          1           0       -1.726033   -0.620214    0.906501
+      8          1           0       -1.464596    2.104536   -0.074644
+      9          1           0       -2.827394    1.352933   -0.873769
+     10          1           0       -2.769546    1.435075    0.870856
+     11          1           0        1.578672    0.952285    0.092055
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513766   0.000000
+     3  C    2.616448   1.539149   0.000000
+     4  O    1.189207   2.381923   3.720789   0.000000
+     5  O    1.329575   2.401680   2.813180   2.201149   0.000000
+     6  H    2.073557   1.084569   2.199595   2.562591   3.148543
+     7  H    2.082729   1.084171   2.163410   2.688206   3.020870
+     8  H    2.674973   2.186872   1.080441   3.857131   2.341353
+     9  H    3.332282   2.168250   1.083216   4.341459   3.611821
+    10  H    3.339151   2.183278   1.084195   4.410257   3.505703
+    11  H    1.855120   3.209384   3.761946   2.245592   0.952528
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722013   0.000000
+     8  H    2.940177   2.907792   0.000000
+     9  H    2.335863   2.876746   1.749493   0.000000
+    10  H    2.917617   2.305299   1.745005   1.747516   0.000000
+    11  H    3.847990   3.749286   3.258367   4.528438   4.443717
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.657984   -0.097416    0.000165
+      2          6           0        0.710543   -0.740163   -0.073971
+      3          6           0        1.944032    0.171057    0.057036
+      4          8           0       -1.667731   -0.723058    0.056706
+      5          8           0       -0.659935    1.231710   -0.034326
+      6          1           0        0.686533   -1.524727    0.674476
+      7          1           0        0.733858   -1.258138   -1.026118
+      8          1           0        1.669282    1.205828    0.202339
+      9          1           0        2.549909   -0.134543    0.901358
+     10          1           0        2.569615    0.122005   -0.827112
+     11          1           0       -1.567423    1.519489   -0.003358
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9866738           3.8787233           2.8975410
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4144539395 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.78D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.000242   -0.000807    0.001254 Ang=  -0.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522747.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838390653     A.U. after   12 cycles
+            NFock= 12  Conv=0.67D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000345284   -0.000340839    0.002353201
+      2        6           0.000670987    0.000206889    0.001554271
+      3        6          -0.000135775   -0.000251238   -0.002878366
+      4        8          -0.000408248    0.000308873   -0.000870052
+      5        8          -0.000462048   -0.000141395   -0.000119515
+      6        1          -0.001569076    0.002127805    0.000220399
+      7        1           0.001636218   -0.001766910    0.000584922
+      8        1          -0.000031957   -0.000019383   -0.000427239
+      9        1          -0.000501433    0.001013835   -0.000226965
+     10        1           0.000513518   -0.001088327   -0.000151606
+     11        1          -0.000057470   -0.000049310   -0.000039051
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002878366 RMS     0.001022292
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002889284 RMS     0.000966392
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.27D-03 DEPred=-1.58D-03 R= 8.03D-01
+ TightC=F SS=  1.41D+00  RLast= 2.55D-01 DXNew= 6.9853D-01 7.6399D-01
+ Trust test= 8.03D-01 RLast= 2.55D-01 DXMaxT set to 6.99D-01
+ ITU=  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01692   0.02085   0.02244   0.04567   0.05879
+     Eigenvalues ---    0.06568   0.06707   0.10682   0.14198   0.15789
+     Eigenvalues ---    0.16537   0.16681   0.17257   0.21943   0.26136
+     Eigenvalues ---    0.29498   0.40117   0.41216   0.45945   0.47689
+     Eigenvalues ---    0.47703   0.47839   0.47859   0.48993   0.55708
+     Eigenvalues ---    1.121551000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.29769694D-04 EMin= 1.69235520D-02
+ Quartic linear search produced a step of -0.15962.
+ Iteration  1 RMS(Cart)=  0.00705596 RMS(Int)=  0.00014877
+ Iteration  2 RMS(Cart)=  0.00005523 RMS(Int)=  0.00014020
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014020
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000021
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86060  -0.00062  -0.00009  -0.00104  -0.00113   2.85947
+    R2        2.24728  -0.00038  -0.00003  -0.00026  -0.00029   2.24699
+    R3        2.51253  -0.00042  -0.00004  -0.00051  -0.00055   2.51198
+    R4        2.90857  -0.00018  -0.00004  -0.00028  -0.00031   2.90826
+    R5        2.04954  -0.00099   0.00018  -0.00179  -0.00161   2.04793
+    R6        2.04879   0.00096  -0.00016   0.00182   0.00166   2.05044
+    R7        2.04174  -0.00001   0.00000  -0.00006  -0.00005   2.04168
+    R8        2.04698   0.00055   0.00004   0.00085   0.00089   2.04787
+    R9        2.04883  -0.00056  -0.00001  -0.00087  -0.00088   2.04795
+   R10        1.80002  -0.00005   0.00000   0.00002   0.00002   1.80004
+    A1        2.14906  -0.00005  -0.00047  -0.00001   0.00004   2.14910
+    A2        2.00922  -0.00038  -0.00028  -0.00090  -0.00065   2.00857
+    A3        2.12458   0.00044  -0.00030   0.00058   0.00082   2.12540
+    A4        2.05892   0.00029   0.00036   0.00082   0.00123   2.06015
+    A5        1.82693   0.00194   0.00005   0.00883   0.00893   1.83585
+    A6        1.83932  -0.00207  -0.00053  -0.00839  -0.00886   1.83046
+    A7        1.96846  -0.00289  -0.00713  -0.01272  -0.01982   1.94864
+    A8        1.91810   0.00257   0.00720   0.01043   0.01765   1.93575
+    A9        1.83477   0.00013  -0.00006   0.00109   0.00104   1.83581
+   A10        1.95482   0.00004  -0.00003   0.00045   0.00041   1.95523
+   A11        1.92578   0.00168   0.00045   0.00788   0.00834   1.93412
+   A12        1.94574  -0.00176  -0.00036  -0.00863  -0.00899   1.93675
+   A13        1.88347  -0.00074  -0.00014  -0.00250  -0.00266   1.88082
+   A14        1.87521   0.00076   0.00012   0.00264   0.00275   1.87796
+   A15        1.87564   0.00003  -0.00004   0.00017   0.00015   1.87579
+   A16        1.87819  -0.00011   0.00001  -0.00030  -0.00029   1.87790
+    D1       -2.99392   0.00180   0.02415  -0.01361   0.01054  -2.98338
+    D2       -0.78918  -0.00021   0.01499  -0.02254  -0.00754  -0.79672
+    D3        1.14112  -0.00010   0.01475  -0.02108  -0.00634   1.13478
+    D4        0.17453   0.00127   0.00000   0.00000   0.00000   0.17453
+    D5        2.37927  -0.00074  -0.00916  -0.00893  -0.01808   2.36119
+    D6       -1.97362  -0.00062  -0.00940  -0.00747  -0.01688  -1.99050
+    D7        3.11764   0.00028   0.01242  -0.00548   0.00694   3.12458
+    D8        0.00249  -0.00023  -0.01137   0.00793  -0.00343  -0.00094
+    D9        0.01010   0.00016  -0.00400   0.00094  -0.00306   0.00704
+   D10        2.10869   0.00039  -0.00389   0.00346  -0.00043   2.10826
+   D11       -2.09175   0.00039  -0.00388   0.00329  -0.00060  -2.09235
+   D12       -2.12421  -0.00023   0.00179  -0.00078   0.00102  -2.12318
+   D13       -0.02562   0.00001   0.00190   0.00174   0.00365  -0.02197
+   D14        2.05713   0.00000   0.00191   0.00157   0.00348   2.06061
+   D15        2.11803  -0.00029   0.00180  -0.00110   0.00069   2.11872
+   D16       -2.06657  -0.00005   0.00190   0.00142   0.00332  -2.06325
+   D17        0.01618  -0.00005   0.00192   0.00125   0.00315   0.01933
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002422     0.000450     NO
+ RMS     Force            0.000930     0.000300     NO
+ Maximum Displacement     0.024800     0.001800     NO
+ RMS     Displacement     0.007057     0.001200     NO
+ Predicted change in Energy=-1.121812D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054663   -0.097685   -0.032138
+      2          6           0       -1.457822   -0.080399    0.009837
+      3          6           0       -2.166816    1.285189   -0.021353
+      4          8           0        0.689697   -1.093496   -0.169773
+      5          8           0        0.636109    1.088434    0.116319
+      6          1           0       -1.771890   -0.712803   -0.812275
+      7          1           0       -1.717923   -0.631370    0.907671
+      8          1           0       -1.465210    2.104779   -0.078899
+      9          1           0       -2.828776    1.356000   -0.876438
+     10          1           0       -2.768043    1.430406    0.868536
+     11          1           0        1.578511    0.952645    0.088514
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.513166   0.000000
+     3  C    2.616758   1.538985   0.000000
+     4  O    1.189055   2.381274   3.720192   0.000000
+     5  O    1.329285   2.400428   2.813192   2.201259   0.000000
+     6  H    2.079249   1.083717   2.184833   2.572381   3.147253
+     7  H    2.076083   1.085047   2.176646   2.677887   3.020832
+     8  H    2.676387   2.186991   1.080412   3.857570   2.342351
+     9  H    3.337703   2.174452   1.083687   4.345004   3.614220
+    10  H    3.333758   2.176367   1.083727   4.405012   3.503002
+    11  H    1.854688   3.208223   3.761666   2.245751   0.952541
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722718   0.000000
+     8  H    2.927570   2.919537   0.000000
+     9  H    2.324021   2.892521   1.748157   0.000000
+    10  H    2.900137   2.314131   1.746364   1.747616   0.000000
+    11  H    3.848419   3.747880   3.258785   4.529681   4.441759
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658304   -0.097390   -0.003554
+      2          6           0        0.710099   -0.739117   -0.076560
+      3          6           0        1.943942    0.170806    0.058142
+      4          8           0       -1.667175   -0.723432    0.060503
+      5          8           0       -0.659938    1.231509   -0.035504
+      6          1           0        0.700718   -1.514647    0.680346
+      7          1           0        0.719963   -1.267170   -1.024395
+      8          1           0        1.670198    1.206012    0.202030
+      9          1           0        2.554145   -0.130121    0.901630
+     10          1           0        2.564702    0.116220   -0.828504
+     11          1           0       -1.567241    1.519298    0.000738
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9882600           3.8791997           2.8986585
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4376415701 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000790   -0.000423   -0.000049 Ang=   0.10 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522747.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838504701     A.U. after   11 cycles
+            NFock= 11  Conv=0.46D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000058231    0.000025638   -0.000670709
+      2        6           0.000118405    0.000030995    0.000039052
+      3        6           0.000019681   -0.000099784   -0.000111765
+      4        8          -0.000092934    0.000030617   -0.000002714
+      5        8          -0.000150143   -0.000121259    0.000405090
+      6        1           0.000039286    0.000269343    0.000227412
+      7        1           0.000024015   -0.000159598    0.000259654
+      8        1           0.000009128    0.000017019   -0.000061363
+      9        1          -0.000035295   -0.000087884   -0.000045053
+     10        1           0.000045359    0.000087314   -0.000078982
+     11        1          -0.000035732    0.000007599    0.000039377
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000670709 RMS     0.000170328
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000456174 RMS     0.000150950
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -1.14D-04 DEPred=-1.12D-04 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 4.45D-02 DXNew= 1.1748D+00 1.3343D-01
+ Trust test= 1.02D+00 RLast= 4.45D-02 DXMaxT set to 6.99D-01
+ ITU=  1  1 -1  0
+     Eigenvalues ---    0.01694   0.02078   0.02249   0.04572   0.05880
+     Eigenvalues ---    0.06609   0.06698   0.10681   0.13517   0.15788
+     Eigenvalues ---    0.16526   0.16677   0.18036   0.21886   0.26144
+     Eigenvalues ---    0.29490   0.40111   0.40953   0.45945   0.47108
+     Eigenvalues ---    0.47690   0.47731   0.47842   0.48992   0.55664
+     Eigenvalues ---    1.121271000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
+ RFO step:  Lambda=-2.35174313D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99602    0.00398
+ Iteration  1 RMS(Cart)=  0.00140924 RMS(Int)=  0.00000132
+ Iteration  2 RMS(Cart)=  0.00000134 RMS(Int)=  0.00000019
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000019
+ Iteration  1 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000009
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85947  -0.00021   0.00000  -0.00055  -0.00055   2.85892
+    R2        2.24699  -0.00007   0.00000  -0.00009  -0.00009   2.24690
+    R3        2.51198  -0.00013   0.00000  -0.00028  -0.00028   2.51171
+    R4        2.90826  -0.00009   0.00000  -0.00020  -0.00020   2.90806
+    R5        2.04793  -0.00034   0.00001  -0.00074  -0.00074   2.04719
+    R6        2.05044   0.00029  -0.00001   0.00066   0.00066   2.05110
+    R7        2.04168   0.00002   0.00000   0.00003   0.00003   2.04171
+    R8        2.04787   0.00005  -0.00000   0.00013   0.00013   2.04800
+    R9        2.04795  -0.00008   0.00000  -0.00018  -0.00017   2.04777
+   R10        1.80004  -0.00004  -0.00000  -0.00002  -0.00002   1.80003
+    A1        2.14910   0.00004  -0.00000   0.00017   0.00017   2.14927
+    A2        2.00857  -0.00022   0.00000  -0.00067  -0.00067   2.00790
+    A3        2.12540   0.00018  -0.00000   0.00049   0.00049   2.12589
+    A4        2.06015  -0.00001  -0.00000   0.00011   0.00010   2.06025
+    A5        1.83585   0.00012  -0.00004   0.00121   0.00118   1.83703
+    A6        1.83046  -0.00012   0.00004  -0.00134  -0.00130   1.82916
+    A7        1.94864  -0.00025   0.00008  -0.00062  -0.00054   1.94810
+    A8        1.93575   0.00024  -0.00007   0.00032   0.00025   1.93600
+    A9        1.83581   0.00002  -0.00000   0.00035   0.00034   1.83616
+   A10        1.95523   0.00000  -0.00000   0.00010   0.00010   1.95533
+   A11        1.93412  -0.00015  -0.00003  -0.00102  -0.00105   1.93306
+   A12        1.93675   0.00016   0.00004   0.00102   0.00106   1.93781
+   A13        1.88082   0.00004   0.00001  -0.00007  -0.00006   1.88076
+   A14        1.87796  -0.00005  -0.00001   0.00000  -0.00001   1.87794
+   A15        1.87579  -0.00000  -0.00000  -0.00004  -0.00004   1.87575
+   A16        1.87790   0.00001   0.00000   0.00030   0.00030   1.87820
+    D1       -2.98338   0.00019  -0.00004  -0.00035  -0.00039  -2.98377
+    D2       -0.79672  -0.00005   0.00003  -0.00008  -0.00004  -0.79677
+    D3        1.13478  -0.00002   0.00003   0.00026   0.00028   1.13506
+    D4        0.17453   0.00046  -0.00000   0.00000   0.00000   0.17453
+    D5        2.36119   0.00022   0.00007   0.00028   0.00035   2.36154
+    D6       -1.99050   0.00024   0.00007   0.00061   0.00068  -1.98983
+    D7        3.12458  -0.00017  -0.00003  -0.00212  -0.00215   3.12243
+    D8       -0.00094   0.00010   0.00001  -0.00177  -0.00175  -0.00270
+    D9        0.00704   0.00003   0.00001   0.00278   0.00279   0.00983
+   D10        2.10826  -0.00002   0.00000   0.00205   0.00205   2.11031
+   D11       -2.09235  -0.00002   0.00000   0.00200   0.00200  -2.09035
+   D12       -2.12318   0.00009  -0.00000   0.00155   0.00154  -2.12164
+   D13       -0.02197   0.00004  -0.00001   0.00082   0.00081  -0.02116
+   D14        2.06061   0.00004  -0.00001   0.00077   0.00076   2.06137
+   D15        2.11872   0.00006  -0.00000   0.00130   0.00129   2.12001
+   D16       -2.06325   0.00001  -0.00001   0.00057   0.00056  -2.06270
+   D17        0.01933   0.00001  -0.00001   0.00052   0.00051   0.01983
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000341     0.000450     YES
+ RMS     Force            0.000108     0.000300     YES
+ Maximum Displacement     0.004547     0.001800     NO
+ RMS     Displacement     0.001409     0.001200     NO
+ Predicted change in Energy=-1.176264D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054554   -0.097912   -0.032650
+      2          6           0       -1.457642   -0.080419    0.009169
+      3          6           0       -2.166511    1.285130   -0.021245
+      4          8           0        0.689604   -1.093635   -0.170429
+      5          8           0        0.635308    1.088276    0.116658
+      6          1           0       -1.772825   -0.712113   -0.812549
+      7          1           0       -1.716615   -0.631686    0.907567
+      8          1           0       -1.465026    2.104685   -0.081001
+      9          1           0       -2.829677    1.354673   -0.875584
+     10          1           0       -2.766506    1.431692    0.869144
+     11          1           0        1.577836    0.953009    0.090920
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512875   0.000000
+     3  C    2.616498   1.538878   0.000000
+     4  O    1.189007   2.381077   3.719970   0.000000
+     5  O    1.329139   2.399551   2.812110   2.201387   0.000000
+     6  H    2.079614   1.083327   2.184063   2.573215   3.147051
+     7  H    2.075081   1.085395   2.176989   2.676819   3.019164
+     8  H    2.676358   2.186976   1.080427   3.857419   2.341700
+     9  H    3.337563   2.173650   1.083753   4.344743   3.614088
+    10  H    3.333362   2.176962   1.083636   4.404848   3.500930
+    11  H    1.854749   3.207614   3.760721   2.246333   0.952533
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722912   0.000000
+     8  H    2.926475   2.920324   0.000000
+     9  H    2.322179   2.892085   1.748186   0.000000
+    10  H    2.900240   2.315443   1.746295   1.747569   0.000000
+    11  H    3.849132   3.745875   3.258055   4.530081   4.439379
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658404   -0.097310   -0.003309
+      2          6           0        0.709604   -0.739168   -0.076534
+      3          6           0        1.943648    0.170330    0.057974
+      4          8           0       -1.667472   -0.722969    0.060499
+      5          8           0       -0.658909    1.231444   -0.035278
+      6          1           0        0.701271   -1.514989    0.679529
+      7          1           0        0.718156   -1.266349   -1.025264
+      8          1           0        1.670315    1.205260    0.204708
+      9          1           0        2.554285   -0.132936    0.900394
+     10          1           0        2.563883    0.117873   -0.829057
+     11          1           0       -1.565957    1.520230   -0.000869
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9909601           3.8802516           2.8994696
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4560170976 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000164   -0.000036    0.000171 Ang=  -0.03 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522747.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838506178     A.U. after    9 cycles
+            NFock=  9  Conv=0.59D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000020926    0.000065651   -0.000787353
+      2        6           0.000011844    0.000003866    0.000598483
+      3        6          -0.000005346   -0.000037375   -0.000336506
+      4        8           0.000004648   -0.000006912    0.000005774
+      5        8           0.000035526   -0.000050092    0.000478689
+      6        1           0.000052291    0.000061608    0.000048082
+      7        1          -0.000052825   -0.000052233    0.000048030
+      8        1          -0.000001968    0.000004510   -0.000060918
+      9        1          -0.000045862   -0.000015084    0.000012182
+     10        1           0.000046894    0.000022627    0.000001380
+     11        1          -0.000024277    0.000003434   -0.000007844
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000787353 RMS     0.000202780
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000446865 RMS     0.000107238
+ Search for a local minimum.
+ Step number   5 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+ DE= -1.48D-06 DEPred=-1.18D-06 R= 1.26D+00
+ TightC=F SS=  1.41D+00  RLast= 6.20D-03 DXNew= 1.1748D+00 1.8587D-02
+ Trust test= 1.26D+00 RLast= 6.20D-03 DXMaxT set to 6.99D-01
+ ITU=  1  1  1 -1  0
+     Eigenvalues ---    0.01342   0.01808   0.02241   0.04541   0.05901
+     Eigenvalues ---    0.06631   0.06699   0.10682   0.14523   0.15781
+     Eigenvalues ---    0.16542   0.16746   0.18292   0.21986   0.26138
+     Eigenvalues ---    0.29538   0.40128   0.42588   0.44735   0.45948
+     Eigenvalues ---    0.47691   0.47730   0.47911   0.48960   0.55922
+     Eigenvalues ---    1.123361000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4    3
+ RFO step:  Lambda=-8.89906146D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.96979   -0.94499   -0.02480
+ Iteration  1 RMS(Cart)=  0.00134387 RMS(Int)=  0.00000153
+ Iteration  2 RMS(Cart)=  0.00000147 RMS(Int)=  0.00000068
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000068
+ Iteration  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000003
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85892   0.00000  -0.00056   0.00041  -0.00016   2.85876
+    R2        2.24690   0.00001  -0.00010   0.00007  -0.00003   2.24687
+    R3        2.51171   0.00002  -0.00028   0.00023  -0.00005   2.51166
+    R4        2.90806  -0.00001  -0.00020   0.00011  -0.00010   2.90796
+    R5        2.04719  -0.00009  -0.00075   0.00029  -0.00047   2.04672
+    R6        2.05110   0.00008   0.00068  -0.00026   0.00042   2.05152
+    R7        2.04171   0.00001   0.00003  -0.00000   0.00002   2.04173
+    R8        2.04800   0.00002   0.00014  -0.00005   0.00009   2.04809
+    R9        2.04777  -0.00002  -0.00019   0.00007  -0.00012   2.04766
+   R10        1.80003  -0.00002  -0.00001  -0.00005  -0.00007   1.79996
+    A1        2.14927   0.00001   0.00017  -0.00008   0.00009   2.14936
+    A2        2.00790  -0.00002  -0.00066   0.00040  -0.00026   2.00764
+    A3        2.12589   0.00000   0.00049  -0.00032   0.00017   2.12606
+    A4        2.06025   0.00000   0.00013  -0.00008   0.00005   2.06030
+    A5        1.83703   0.00002   0.00136  -0.00070   0.00066   1.83769
+    A6        1.82916  -0.00001  -0.00148   0.00083  -0.00066   1.82850
+    A7        1.94810  -0.00016  -0.00101   0.00099  -0.00002   1.94809
+    A8        1.93600   0.00016   0.00068  -0.00080  -0.00012   1.93588
+    A9        1.83616  -0.00000   0.00036  -0.00028   0.00009   1.83624
+   A10        1.95533   0.00000   0.00010  -0.00003   0.00007   1.95540
+   A11        1.93306  -0.00000  -0.00082   0.00054  -0.00028   1.93279
+   A12        1.93781   0.00001   0.00081  -0.00047   0.00033   1.93814
+   A13        1.88076  -0.00001  -0.00012  -0.00002  -0.00014   1.88062
+   A14        1.87794  -0.00000   0.00006  -0.00001   0.00005   1.87799
+   A15        1.87575  -0.00000  -0.00004  -0.00001  -0.00004   1.87570
+   A16        1.87820  -0.00000   0.00028  -0.00020   0.00008   1.87828
+    D1       -2.98377   0.00018  -0.00012  -0.00008  -0.00020  -2.98397
+    D2       -0.79677  -0.00002  -0.00023   0.00060   0.00037  -0.79640
+    D3        1.13506  -0.00002   0.00011   0.00034   0.00046   1.13552
+    D4        0.17453   0.00045   0.00000   0.00000   0.00000   0.17453
+    D5        2.36154   0.00025  -0.00011   0.00068   0.00057   2.36211
+    D6       -1.98983   0.00025   0.00024   0.00043   0.00066  -1.98916
+    D7        3.12243  -0.00013  -0.00191   0.00177  -0.00014   3.12230
+    D8       -0.00270   0.00014  -0.00179   0.00185   0.00007  -0.00263
+    D9        0.00983  -0.00004   0.00263   0.00063   0.00325   0.01309
+   D10        2.11031  -0.00005   0.00198   0.00095   0.00293   2.11324
+   D11       -2.09035  -0.00005   0.00193   0.00099   0.00291  -2.08743
+   D12       -2.12164   0.00008   0.00152   0.00079   0.00231  -2.11933
+   D13       -0.02116   0.00007   0.00087   0.00112   0.00199  -0.01917
+   D14        2.06137   0.00007   0.00082   0.00116   0.00197   2.06334
+   D15        2.12001   0.00008   0.00127   0.00102   0.00229   2.12230
+   D16       -2.06270   0.00007   0.00062   0.00135   0.00197  -2.06072
+   D17        0.01983   0.00007   0.00057   0.00138   0.00195   0.02179
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000088     0.000450     YES
+ RMS     Force            0.000025     0.000300     YES
+ Maximum Displacement     0.004725     0.001800     NO
+ RMS     Displacement     0.001344     0.001200     NO
+ Predicted change in Energy=-4.444939D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054549   -0.098010   -0.032707
+      2          6           0       -1.457581   -0.080441    0.008471
+      3          6           0       -2.166388    1.285096   -0.021337
+      4          8           0        0.689675   -1.093642   -0.170666
+      5          8           0        0.634996    1.088167    0.117666
+      6          1           0       -1.773059   -0.711774   -0.813083
+      7          1           0       -1.716323   -0.631915    0.907079
+      8          1           0       -1.465036    2.104602   -0.083501
+      9          1           0       -2.831356    1.353831   -0.874402
+     10          1           0       -2.764517    1.432622    0.870071
+     11          1           0        1.577539    0.953164    0.092410
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512793   0.000000
+     3  C    2.616424   1.538826   0.000000
+     4  O    1.188992   2.381045   3.719918   0.000000
+     5  O    1.329115   2.399259   2.811735   2.201458   0.000000
+     6  H    2.079867   1.083078   2.183818   2.573632   3.147191
+     7  H    2.074667   1.085619   2.177027   2.676482   3.018370
+     8  H    2.676419   2.186990   1.080439   3.857349   2.341738
+     9  H    3.338374   2.173443   1.083802   4.345460   3.615296
+    10  H    3.332413   2.177107   1.083573   4.404155   3.498778
+    11  H    1.854756   3.207388   3.760333   2.246537   0.952498
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722949   0.000000
+     8  H    2.925601   2.921116   0.000000
+     9  H    2.321740   2.891394   1.748145   0.000000
+    10  H    2.900764   2.315683   1.746284   1.747530   0.000000
+    11  H    3.849473   3.745089   3.257916   4.531403   4.437126
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658456   -0.097295   -0.003200
+      2          6           0        0.709440   -0.739198   -0.076445
+      3          6           0        1.943545    0.170150    0.057928
+      4          8           0       -1.667607   -0.722800    0.060500
+      5          8           0       -0.658539    1.231433   -0.035280
+      6          1           0        0.701569   -1.515353    0.678923
+      7          1           0        0.717502   -1.265762   -1.025778
+      8          1           0        1.670391    1.204685    0.207840
+      9          1           0        2.555570   -0.135181    0.898658
+     10          1           0        2.562404    0.120039   -0.830122
+     11          1           0       -1.565443    1.520570   -0.000983
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9918147           3.8805584           2.8997104
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4613613734 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000155   -0.000041    0.000059 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522775.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838506926     A.U. after    8 cycles
+            NFock=  8  Conv=0.56D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000052519    0.000093028   -0.000838558
+      2        6          -0.000009174   -0.000003639    0.000958458
+      3        6          -0.000017148    0.000000761   -0.000457778
+      4        8           0.000032190   -0.000009237    0.000001277
+      5        8           0.000054691   -0.000042184    0.000480108
+      6        1           0.000054493   -0.000042816   -0.000086309
+      7        1          -0.000075590    0.000006910   -0.000087930
+      8        1          -0.000003466   -0.000004874   -0.000057822
+      9        1          -0.000044172   -0.000011606    0.000045955
+     10        1           0.000044785    0.000016537    0.000048593
+     11        1           0.000015911   -0.000002880   -0.000005995
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000958458 RMS     0.000253332
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000454498 RMS     0.000110772
+ Search for a local minimum.
+ Step number   6 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6
+ DE= -7.48D-07 DEPred=-4.44D-07 R= 1.68D+00
+ Trust test= 1.68D+00 RLast= 7.53D-03 DXMaxT set to 6.99D-01
+ ITU=  0  1  1  1 -1  0
+     Eigenvalues ---    0.00187   0.01776   0.02341   0.04917   0.05904
+     Eigenvalues ---    0.06699   0.06901   0.10702   0.15603   0.16127
+     Eigenvalues ---    0.16675   0.17086   0.18759   0.22491   0.26279
+     Eigenvalues ---    0.29538   0.40131   0.43243   0.45945   0.47690
+     Eigenvalues ---    0.47728   0.47893   0.48932   0.54975   0.84314
+     Eigenvalues ---    1.131321000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5    4    3
+ RFO step:  Lambda=-4.85895088D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    3.00000   -1.54686   -0.43942   -0.01372
+ Iteration  1 RMS(Cart)=  0.00664242 RMS(Int)=  0.00003397
+ Iteration  2 RMS(Cart)=  0.00003606 RMS(Int)=  0.00000105
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000105
+ Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85876   0.00006  -0.00058  -0.00008  -0.00066   2.85810
+    R2        2.24687   0.00002  -0.00010  -0.00001  -0.00011   2.24676
+    R3        2.51166   0.00004  -0.00022   0.00002  -0.00020   2.51146
+    R4        2.90796   0.00002  -0.00029  -0.00010  -0.00039   2.90757
+    R5        2.04672   0.00007  -0.00130  -0.00049  -0.00178   2.04494
+    R6        2.05152  -0.00006   0.00117   0.00046   0.00163   2.05315
+    R7        2.04173  -0.00000   0.00006   0.00003   0.00009   2.04182
+    R8        2.04809  -0.00001   0.00025   0.00010   0.00036   2.04844
+    R9        2.04766   0.00002  -0.00033  -0.00012  -0.00045   2.04721
+   R10        1.79996   0.00002  -0.00014  -0.00004  -0.00018   1.79978
+    A1        2.14936  -0.00000   0.00025   0.00013   0.00038   2.14974
+    A2        2.00764   0.00006  -0.00084  -0.00022  -0.00106   2.00658
+    A3        2.12606  -0.00006   0.00058   0.00008   0.00066   2.12672
+    A4        2.06030  -0.00000   0.00016  -0.00002   0.00014   2.06045
+    A5        1.83769  -0.00003   0.00197   0.00053   0.00250   1.84019
+    A6        1.82850   0.00003  -0.00203  -0.00047  -0.00250   1.82601
+    A7        1.94809  -0.00013  -0.00055   0.00050  -0.00005   1.94804
+    A8        1.93588   0.00014   0.00012  -0.00056  -0.00044   1.93544
+    A9        1.83624  -0.00001   0.00034   0.00001   0.00036   1.83660
+   A10        1.95540  -0.00000   0.00019   0.00006   0.00025   1.95565
+   A11        1.93279   0.00002  -0.00091  -0.00034  -0.00126   1.93153
+   A12        1.93814  -0.00002   0.00102   0.00043   0.00145   1.93959
+   A13        1.88062  -0.00001  -0.00034  -0.00015  -0.00049   1.88012
+   A14        1.87799   0.00001   0.00013   0.00003   0.00015   1.87814
+   A15        1.87570   0.00000  -0.00010  -0.00003  -0.00014   1.87557
+   A16        1.87828  -0.00000   0.00030   0.00005   0.00035   1.87863
+    D1       -2.98397   0.00018  -0.00044  -0.00032  -0.00076  -2.98473
+    D2       -0.79640  -0.00002   0.00061   0.00078   0.00140  -0.79500
+    D3        1.13552  -0.00003   0.00096   0.00082   0.00178   1.13729
+    D4        0.17453   0.00045   0.00000   0.00000   0.00000   0.17453
+    D5        2.36211   0.00025   0.00105   0.00110   0.00216   2.36426
+    D6       -1.98916   0.00024   0.00140   0.00114   0.00253  -1.98663
+    D7        3.12230  -0.00013  -0.00115  -0.00043  -0.00157   3.12072
+    D8       -0.00263   0.00014  -0.00071  -0.00011  -0.00082  -0.00346
+    D9        0.01309  -0.00007   0.00773   0.00794   0.01567   0.02875
+   D10        2.11324  -0.00006   0.00679   0.00755   0.01434   2.12759
+   D11       -2.08743  -0.00006   0.00673   0.00757   0.01429  -2.07314
+   D12       -2.11933   0.00008   0.00534   0.00678   0.01212  -2.10720
+   D13       -0.01917   0.00009   0.00440   0.00640   0.01080  -0.00837
+   D14        2.06334   0.00009   0.00434   0.00641   0.01075   2.07409
+   D15        2.12230   0.00009   0.00518   0.00681   0.01199   2.13429
+   D16       -2.06072   0.00010   0.00424   0.00642   0.01067  -2.05006
+   D17        0.02179   0.00010   0.00418   0.00644   0.01061   0.03240
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000075     0.000450     YES
+ RMS     Force            0.000032     0.000300     YES
+ Maximum Displacement     0.023346     0.001800     NO
+ RMS     Displacement     0.006642     0.001200     NO
+ Predicted change in Energy=-2.137764D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054503   -0.098361   -0.032930
+      2          6           0       -1.457351   -0.080543    0.005378
+      3          6           0       -2.165866    1.284969   -0.021782
+      4          8           0        0.690021   -1.093544   -0.171805
+      5          8           0        0.633634    1.087735    0.122139
+      6          1           0       -1.773697   -0.710166   -0.815910
+      7          1           0       -1.715468   -0.633160    0.904504
+      8          1           0       -1.465182    2.104119   -0.095855
+      9          1           0       -2.839757    1.349583   -0.868381
+     10          1           0       -2.754633    1.437354    0.874740
+     11          1           0        1.576295    0.953713    0.099902
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512444   0.000000
+     3  C    2.616059   1.538621   0.000000
+     4  O    1.188932   2.380918   3.719667   0.000000
+     5  O    1.329008   2.398066   2.810127   2.201717   0.000000
+     6  H    2.080788   1.082135   2.182889   2.575220   3.147638
+     7  H    2.073063   1.086479   2.177173   2.675215   3.015270
+     8  H    2.676625   2.187021   1.080487   3.856905   2.342133
+     9  H    3.342344   2.172501   1.083990   4.348956   3.621345
+    10  H    3.327691   2.177784   1.083336   4.400721   3.488408
+    11  H    1.854820   3.206498   3.758765   2.247347   0.952401
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.723121   0.000000
+     8  H    2.921278   2.925074   0.000000
+     9  H    2.319871   2.887631   1.748022   0.000000
+    10  H    2.903855   2.316846   1.746229   1.747403   0.000000
+    11  H    3.850929   3.741825   3.257659   4.538260   4.426197
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.658636   -0.097242   -0.002760
+      2          6           0        0.708772   -0.739343   -0.076158
+      3          6           0        1.943092    0.169437    0.057748
+      4          8           0       -1.668157   -0.722080    0.060522
+      5          8           0       -0.657001    1.231369   -0.035176
+      6          1           0        0.702647   -1.516806    0.676523
+      7          1           0        0.714941   -1.263479   -1.027830
+      8          1           0        1.670665    1.201866    0.223060
+      9          1           0        2.561897   -0.145890    0.890024
+     10          1           0        2.555138    0.130933   -0.835300
+     11          1           0       -1.563393    1.521946   -0.002227
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9954069           3.8819079           2.9007597
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.4838765939 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000731   -0.000191    0.000240 Ang=  -0.09 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522817.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838509670     A.U. after    9 cycles
+            NFock=  9  Conv=0.71D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000156424    0.000197363   -0.001033397
+      2        6          -0.000097173   -0.000037828    0.002328103
+      3        6          -0.000069237    0.000140882   -0.000937359
+      4        8           0.000137812   -0.000029452   -0.000004101
+      5        8           0.000175574   -0.000003145    0.000527162
+      6        1           0.000061950   -0.000436216   -0.000602117
+      7        1          -0.000170868    0.000227850   -0.000613081
+      8        1          -0.000012590   -0.000039771   -0.000060873
+      9        1          -0.000047685    0.000010899    0.000186634
+     10        1           0.000051327   -0.000009850    0.000235866
+     11        1           0.000127313   -0.000020731   -0.000026837
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002328103 RMS     0.000520087
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000692673 RMS     0.000219145
+ Search for a local minimum.
+ Step number   7 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6    7
+ DE= -2.74D-06 DEPred=-2.14D-06 R= 1.28D+00
+ TightC=F SS=  1.41D+00  RLast= 3.81D-02 DXNew= 1.1748D+00 1.1424D-01
+ Trust test= 1.28D+00 RLast= 3.81D-02 DXMaxT set to 6.99D-01
+ ITU=  1  0  1  1  1 -1  0
+     Eigenvalues ---    0.00056   0.01785   0.02417   0.05019   0.05902
+     Eigenvalues ---    0.06699   0.07054   0.10701   0.15519   0.16098
+     Eigenvalues ---    0.16686   0.16900   0.19365   0.22592   0.26357
+     Eigenvalues ---    0.29545   0.40132   0.43159   0.45946   0.47690
+     Eigenvalues ---    0.47734   0.47896   0.48967   0.55312   1.11205
+     Eigenvalues ---    1.549991000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     7    6    5    4    3
+ RFO step:  Lambda=-1.12453027D-05.
+ DIIS inversion failure, remove point   5.
+ DIIS inversion failure, remove point   4.
+ DIIS inversion failure, remove point   3.
+ RFO-DIIS uses    2 points instead of    5
+ DidBck=F Rises=F RFO-DIIS coefs:    3.00000   -2.00000    0.00000    0.00000    0.00000
+ Iteration  1 RMS(Cart)=  0.02291603 RMS(Int)=  0.00040884
+ Iteration  2 RMS(Cart)=  0.00043289 RMS(Int)=  0.00000749
+ Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000749
+ Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85810   0.00030  -0.00132  -0.00054  -0.00186   2.85625
+    R2        2.24676   0.00010  -0.00023  -0.00008  -0.00031   2.24645
+    R3        2.51146   0.00017  -0.00041  -0.00013  -0.00054   2.51093
+    R4        2.90757   0.00014  -0.00077  -0.00035  -0.00113   2.90645
+    R5        2.04494   0.00069  -0.00357  -0.00148  -0.00505   2.03989
+    R6        2.05315  -0.00058   0.00325   0.00138   0.00463   2.05778
+    R7        2.04182  -0.00003   0.00018   0.00010   0.00028   2.04211
+    R8        2.04844  -0.00012   0.00071   0.00028   0.00099   2.04943
+    R9        2.04721   0.00017  -0.00090  -0.00035  -0.00125   2.04596
+   R10        1.79978   0.00013  -0.00037  -0.00015  -0.00052   1.79926
+    A1        2.14974  -0.00005   0.00076   0.00040   0.00116   2.15090
+    A2        2.00658   0.00033  -0.00211  -0.00095  -0.00306   2.00352
+    A3        2.12672  -0.00028   0.00133   0.00054   0.00187   2.12860
+    A4        2.06045  -0.00002   0.00028  -0.00001   0.00025   2.06069
+    A5        1.84019  -0.00019   0.00500   0.00180   0.00680   1.84698
+    A6        1.82601   0.00020  -0.00499  -0.00175  -0.00675   1.81926
+    A7        1.94804  -0.00003  -0.00010   0.00072   0.00061   1.94865
+    A8        1.93544   0.00007  -0.00089  -0.00101  -0.00191   1.93353
+    A9        1.83660  -0.00004   0.00072   0.00024   0.00098   1.83758
+   A10        1.95565  -0.00002   0.00050   0.00019   0.00068   1.95633
+   A11        1.93153   0.00015  -0.00251  -0.00177  -0.00428   1.92725
+   A12        1.93959  -0.00018   0.00290   0.00198   0.00488   1.94447
+   A13        1.88012  -0.00002  -0.00098  -0.00028  -0.00127   1.87886
+   A14        1.87814   0.00005   0.00030  -0.00005   0.00024   1.87839
+   A15        1.87557   0.00002  -0.00027  -0.00010  -0.00037   1.87520
+   A16        1.87863  -0.00001   0.00070   0.00033   0.00103   1.87966
+    D1       -2.98473   0.00020  -0.00152  -0.00041  -0.00193  -2.98666
+    D2       -0.79500  -0.00001   0.00280   0.00208   0.00489  -0.79011
+    D3        1.13729  -0.00005   0.00355   0.00235   0.00589   1.14318
+    D4        0.17453   0.00049   0.00000   0.00000   0.00000   0.17453
+    D5        2.36426   0.00028   0.00431   0.00249   0.00682   2.37109
+    D6       -1.98663   0.00024   0.00507   0.00276   0.00782  -1.97881
+    D7        3.12072  -0.00012  -0.00315  -0.00128  -0.00442   3.11630
+    D8       -0.00346   0.00016  -0.00165  -0.00087  -0.00251  -0.00597
+    D9        0.02875  -0.00019   0.03133   0.02250   0.05383   0.08258
+   D10        2.12759  -0.00011   0.02868   0.02105   0.04974   2.17732
+   D11       -2.07314  -0.00011   0.02858   0.02105   0.04963  -2.02351
+   D12       -2.10720   0.00012   0.02425   0.01936   0.04361  -2.06359
+   D13       -0.00837   0.00019   0.02160   0.01792   0.03952   0.03115
+   D14        2.07409   0.00019   0.02150   0.01792   0.03941   2.11350
+   D15        2.13429   0.00014   0.02398   0.01925   0.04323   2.17752
+   D16       -2.05006   0.00021   0.02133   0.01780   0.03914  -2.01092
+   D17        0.03240   0.00021   0.02123   0.01781   0.03903   0.07143
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000693     0.000450     NO
+ RMS     Force            0.000190     0.000300     YES
+ Maximum Displacement     0.080302     0.001800     NO
+ RMS     Displacement     0.022914     0.001200     NO
+ Predicted change in Energy=-5.725739D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054391   -0.099322   -0.033204
+      2          6           0       -1.456689   -0.080837   -0.004744
+      3          6           0       -2.164211    1.284665   -0.023221
+      4          8           0        0.691292   -1.092927   -0.175596
+      5          8           0        0.629443    1.086283    0.137571
+      6          1           0       -1.774228   -0.705037   -0.826197
+      7          1           0       -1.714402   -0.637394    0.895032
+      8          1           0       -1.466889    2.102138   -0.138349
+      9          1           0       -2.868537    1.334847   -0.846370
+     10          1           0       -2.720076    1.454164    0.890273
+     11          1           0        1.572406    0.955121    0.124804
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511461   0.000000
+     3  C    2.614902   1.538026   0.000000
+     4  O    1.188768   2.380618   3.718879   0.000000
+     5  O    1.328724   2.394655   2.805301   2.202466   0.000000
+     6  H    2.083164   1.079463   2.180773   2.579250   3.148859
+     7  H    2.068761   1.088930   2.177114   2.672288   3.006397
+     8  H    2.678016   2.187083   1.080636   3.855849   2.345784
+     9  H    3.355829   2.169288   1.084512   4.360781   3.642223
+    10  H    3.311162   2.180236   1.082676   4.388756   3.452705
+    11  H    1.855043   3.203967   3.754040   2.249689   0.952126
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.723596   0.000000
+     8  H    2.906513   2.938396   0.000000
+     9  H    2.314962   2.873020   1.747754   0.000000
+    10  H    2.915998   2.320779   1.745970   1.747056   0.000000
+    11  H    3.854929   3.732621   3.259173   4.561725   4.388665
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.659140   -0.097109   -0.001600
+      2          6           0        0.706862   -0.739845   -0.075397
+      3          6           0        1.941681    0.167421    0.057324
+      4          8           0       -1.669783   -0.719923    0.060629
+      5          8           0       -0.652471    1.231182   -0.034893
+      6          1           0        0.705046   -1.521405    0.669184
+      7          1           0        0.708261   -1.256536   -1.033936
+      8          1           0        1.672354    1.190986    0.275390
+      9          1           0        2.583388   -0.181670    0.858893
+     10          1           0        2.529911    0.169775   -0.851613
+     11          1           0       -1.557343    1.525974   -0.005765
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0055681           3.8859485           2.9038612
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.5477205276 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999996   -0.002493   -0.000619    0.000695 Ang=  -0.30 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522803.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.838522848     A.U. after   10 cycles
+            NFock= 10  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000424540    0.000503690   -0.001549946
+      2        6          -0.000299349   -0.000117581    0.006340656
+      3        6          -0.000271889    0.000481715   -0.002425833
+      4        8           0.000425639   -0.000081619   -0.000010913
+      5        8           0.000480930    0.000104930    0.000679474
+      6        1           0.000024455   -0.001477938   -0.002120056
+      7        1          -0.000419427    0.000800829   -0.002103478
+      8        1          -0.000027723   -0.000138467   -0.000118949
+      9        1          -0.000079398    0.000121466    0.000600536
+     10        1           0.000148773   -0.000125628    0.000793636
+     11        1           0.000442530   -0.000071396   -0.000085126
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006340656 RMS     0.001386508
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002460750 RMS     0.000652525
+ Search for a local minimum.
+ Step number   8 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6    7    8
+ DE= -1.32D-05 DEPred=-5.73D-06 R= 2.30D+00
+ TightC=F SS=  1.41D+00  RLast= 1.35D-01 DXNew= 1.1748D+00 4.0453D-01
+ Trust test= 2.30D+00 RLast= 1.35D-01 DXMaxT set to 6.99D-01
+ ITU=  1  1  0  1  1  1 -1  0
+     Eigenvalues ---   -1.27411   0.00014   0.01791   0.02453   0.05120
+     Eigenvalues ---    0.05902   0.06700   0.07242   0.10693   0.15660
+     Eigenvalues ---    0.16332   0.16675   0.17449   0.19766   0.23226
+     Eigenvalues ---    0.26468   0.29575   0.40133   0.43078   0.45944
+     Eigenvalues ---    0.47687   0.47740   0.47898   0.49003   0.55469
+     Eigenvalues ---    1.120051000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ Use linear search instead of GDIIS.
+ RFO step:  Lambda=-1.27412197D+00 EMin=-1.27410844D+00
+ I=     1 Eig=   -1.27D+00 Dot1=  2.49D-03
+ I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
+ Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.49D-03.
+ RFO eigenvector is Hessian eigenvector with negative curvature.
+ Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -4.65D-04.
+ Skip linear search -- no minimum in search direction.
+ Iteration  1 RMS(Cart)=  0.12002089 RMS(Int)=  0.02510861
+ Iteration  2 RMS(Cart)=  0.02287516 RMS(Int)=  0.00132219
+ Iteration  3 RMS(Cart)=  0.00028061 RMS(Int)=  0.00130102
+ Iteration  4 RMS(Cart)=  0.00000063 RMS(Int)=  0.00130102
+ Iteration  1 RMS(Cart)=  0.00010695 RMS(Int)=  0.00010261
+ Iteration  2 RMS(Cart)=  0.00006079 RMS(Int)=  0.00011451
+ Iteration  3 RMS(Cart)=  0.00003456 RMS(Int)=  0.00012993
+ Iteration  4 RMS(Cart)=  0.00001964 RMS(Int)=  0.00014061
+ Iteration  5 RMS(Cart)=  0.00001117 RMS(Int)=  0.00014715
+ Iteration  6 RMS(Cart)=  0.00000635 RMS(Int)=  0.00015100
+ Iteration  7 RMS(Cart)=  0.00000361 RMS(Int)=  0.00015322
+ Iteration  8 RMS(Cart)=  0.00000205 RMS(Int)=  0.00015450
+ Iteration  9 RMS(Cart)=  0.00000117 RMS(Int)=  0.00015523
+ Iteration 10 RMS(Cart)=  0.00000066 RMS(Int)=  0.00015565
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85625   0.00094   0.00000   0.12708   0.12708   2.98333
+    R2        2.24645   0.00030   0.00000   0.03041   0.03041   2.27685
+    R3        2.51093   0.00051   0.00000   0.06159   0.06159   2.57251
+    R4        2.90645   0.00042   0.00000   0.05893   0.05893   2.96538
+    R5        2.03989   0.00246   0.00000   0.33981   0.33981   2.37970
+    R6        2.05778  -0.00205   0.00000  -0.28531  -0.28531   1.77247
+    R7        2.04211  -0.00011   0.00000  -0.01308  -0.01308   2.02902
+    R8        2.04943  -0.00040   0.00000  -0.05715  -0.05715   1.99228
+    R9        2.04596   0.00057   0.00000   0.08063   0.08063   2.12659
+   R10        1.79926   0.00045   0.00000   0.05510   0.05510   1.85436
+    A1        2.15090  -0.00018   0.00000  -0.02917  -0.02918   2.12172
+    A2        2.00352   0.00108   0.00000   0.15227   0.15225   2.15577
+    A3        2.12860  -0.00090   0.00000  -0.12295  -0.12296   2.00563
+    A4        2.06069  -0.00009   0.00000  -0.02318  -0.02332   2.03737
+    A5        1.84698  -0.00055   0.00000  -0.10092  -0.09921   1.74777
+    A6        1.81926   0.00064   0.00000   0.11762   0.11862   1.93788
+    A7        1.94865   0.00018   0.00000   0.07632   0.07452   2.02317
+    A8        1.93353  -0.00003   0.00000  -0.04749  -0.04743   1.88610
+    A9        1.83758  -0.00014   0.00000  -0.02274  -0.01940   1.81818
+   A10        1.95633  -0.00007   0.00000  -0.01440  -0.01628   1.94005
+   A11        1.92725   0.00060   0.00000   0.09198   0.09279   2.02004
+   A12        1.94447  -0.00072   0.00000  -0.11189  -0.11175   1.83273
+   A13        1.87886  -0.00007   0.00000  -0.00561  -0.00654   1.87231
+   A14        1.87839   0.00022   0.00000   0.03067   0.02762   1.90600
+   A15        1.87520   0.00007   0.00000   0.01200   0.01491   1.89011
+   A16        1.87966  -0.00004   0.00000  -0.01271  -0.01271   1.86695
+    D1       -2.98666   0.00031   0.00000   0.00732   0.00692  -2.97975
+    D2       -0.79011   0.00000   0.00000   0.00632   0.00882  -0.78129
+    D3        1.14318  -0.00010   0.00000  -0.01010  -0.01177   1.13141
+    D4        0.17453   0.00062   0.00000   0.00000  -0.00000   0.17453
+    D5        2.37109   0.00032   0.00000  -0.00100   0.00190   2.37299
+    D6       -1.97881   0.00021   0.00000  -0.01742  -0.01869  -1.99750
+    D7        3.11630  -0.00008   0.00000   0.01580   0.01534   3.13164
+    D8       -0.00597   0.00022   0.00000   0.00747   0.00793   0.00196
+    D9        0.08258  -0.00048   0.00000  -0.06979  -0.06968   0.01291
+   D10        2.17732  -0.00021   0.00000  -0.02357  -0.02307   2.15425
+   D11       -2.02351  -0.00020   0.00000  -0.02034  -0.02248  -2.04599
+   D12       -2.06359   0.00021   0.00000   0.02213   0.02327  -2.04032
+   D13        0.03115   0.00048   0.00000   0.06836   0.06987   0.10102
+   D14        2.11350   0.00049   0.00000   0.07159   0.07047   2.18397
+   D15        2.17752   0.00029   0.00000   0.03286   0.03349   2.21102
+   D16       -2.01092   0.00056   0.00000   0.07909   0.08010  -1.93083
+   D17        0.07143   0.00057   0.00000   0.08232   0.08069   0.15212
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002461     0.000450     NO
+ RMS     Force            0.000644     0.000300     NO
+ Maximum Displacement     0.332557     0.001800     NO
+ RMS     Displacement     0.128239     0.001200     NO
+ Predicted change in Energy=-2.317545D-01
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.074397   -0.040437    0.005876
+      2          6           0       -1.503421   -0.077221    0.044084
+      3          6           0       -2.243746    1.304284   -0.032016
+      4          8           0        0.726204   -1.047455   -0.107034
+      5          8           0        0.802324    1.105192    0.109955
+      6          1           0       -1.729559   -0.875796   -0.902983
+      7          1           0       -1.811239   -0.530623    0.805286
+      8          1           0       -1.544330    2.114681   -0.115288
+      9          1           0       -2.938800    1.408595   -0.817831
+     10          1           0       -2.797718    1.392156    0.943581
+     11          1           0        1.748387    0.848323    0.066369
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.578709   0.000000
+     3  C    2.680204   1.569213   0.000000
+     4  O    1.204859   2.436271   3.789051   0.000000
+     5  O    1.361314   2.592084   3.055869   2.164894   0.000000
+     6  H    2.185888   1.259284   2.403273   2.587232   3.370577
+     7  H    2.105934   0.937952   2.062771   2.745552   3.160710
+     8  H    2.698053   2.198068   1.073713   3.892877   2.564486
+     9  H    3.443478   2.238495   1.054270   4.468743   3.866374
+    10  H    3.343748   2.154847   1.125342   4.412881   3.706424
+    11  H    1.896259   3.381033   4.019292   2.160764   0.981283
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744706   0.000000
+     8  H    3.098019   2.813597   0.000000
+     9  H    2.586109   2.768840   1.713671   0.000000
+    10  H    3.113578   2.165490   1.792826   1.767129   0.000000
+    11  H    4.001042   3.888242   3.532513   4.802649   4.661794
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633128   -0.111339   -0.014751
+      2          6           0        0.818747   -0.726557   -0.091473
+      3          6           0        2.018152    0.273005    0.065786
+      4          8           0       -1.612450   -0.810980    0.041090
+      5          8           0       -0.883813    1.226682   -0.020440
+      6          1           0        0.727727   -1.620302    0.790985
+      7          1           0        0.940451   -1.203611   -0.889823
+      8          1           0        1.668669    1.276092    0.222429
+      9          1           0        2.698242    0.053774    0.840965
+     10          1           0        2.570278    0.222030   -0.913476
+     11          1           0       -1.857893    1.335748    0.026341
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5819980           3.6053007           2.7101477
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       175.1921176549 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  4.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999335    0.001497    0.001301   -0.036402 Ang=   4.18 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522245.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.788141495     A.U. after   14 cycles
+            NFock= 14  Conv=0.30D-08     -V/T= 2.0026
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.035371528   -0.021617609    0.005227902
+      2        6           0.060811524    0.055985310   -0.194527404
+      3        6           0.008950850   -0.019150575    0.041567108
+      4        8          -0.029072365    0.009902551    0.001333642
+      5        8          -0.015877950   -0.006802871   -0.000956004
+      6        1           0.009413045    0.053832678    0.054435752
+      7        1          -0.039139229   -0.080788222    0.131186167
+      8        1           0.004010723    0.004673086    0.002388208
+      9        1          -0.013878619   -0.005186291   -0.017180942
+     10        1           0.010983672    0.006105252   -0.024047805
+     11        1          -0.031573178    0.003046690    0.000573376
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.194527404 RMS     0.050259143
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.158362582 RMS     0.031001231
+ Search for a local minimum.
+ Step number   9 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+                                                      6    7    9    8
+ ITU=  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00022   0.01789   0.02480   0.05050   0.05851
+     Eigenvalues ---    0.06540   0.07513   0.10580   0.14047   0.15748
+     Eigenvalues ---    0.16499   0.16734   0.19566   0.22056   0.25978
+     Eigenvalues ---    0.28898   0.32307   0.41371   0.43186   0.46292
+     Eigenvalues ---    0.47740   0.47865   0.48871   0.55431   0.59961
+     Eigenvalues ---    1.125921000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.19389410D-04 EMin= 2.22543990D-04
+ Quartic linear search produced a step of -0.97615.
+ Iteration  1 RMS(Cart)=  0.15860829 RMS(Int)=  0.03799596
+ Iteration  2 RMS(Cart)=  0.03879206 RMS(Int)=  0.00131611
+ Iteration  3 RMS(Cart)=  0.00115502 RMS(Int)=  0.00076549
+ Iteration  4 RMS(Cart)=  0.00000245 RMS(Int)=  0.00076549
+ Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00076549
+ Iteration  1 RMS(Cart)=  0.00001232 RMS(Int)=  0.00001111
+ Iteration  2 RMS(Cart)=  0.00000705 RMS(Int)=  0.00001240
+ Iteration  3 RMS(Cart)=  0.00000404 RMS(Int)=  0.00001408
+ Iteration  4 RMS(Cart)=  0.00000231 RMS(Int)=  0.00001525
+ Iteration  5 RMS(Cart)=  0.00000132 RMS(Int)=  0.00001598
+ Iteration  6 RMS(Cart)=  0.00000076 RMS(Int)=  0.00001640
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.98333  -0.04164  -0.12405   0.00299  -0.12106   2.86226
+    R2        2.27685  -0.02413  -0.02968   0.00153  -0.02815   2.24870
+    R3        2.57251  -0.02856  -0.06012   0.00376  -0.05636   2.51615
+    R4        2.96538  -0.01682  -0.05753  -0.00015  -0.05768   2.90770
+    R5        2.37970  -0.07677  -0.33171   0.00634  -0.32536   2.05434
+    R6        1.77247   0.15836   0.27850   0.00173   0.28023   2.05271
+    R7        2.02902   0.00595   0.01277   0.00046   0.01324   2.04226
+    R8        1.99228   0.02144   0.05579   0.00008   0.05586   2.04815
+    R9        2.12659  -0.02578  -0.07871   0.00119  -0.07752   2.04907
+   R10        1.85436  -0.03126  -0.05378   0.00196  -0.05183   1.80253
+    A1        2.12172   0.00040   0.02849   0.00336   0.03181   2.15353
+    A2        2.15577  -0.04416  -0.14862  -0.00213  -0.15079   2.00498
+    A3        2.00563   0.04376   0.12003  -0.00132   0.11867   2.12430
+    A4        2.03737  -0.00144   0.02277  -0.00039   0.02128   2.05865
+    A5        1.74777   0.00727   0.09685   0.02424   0.12104   1.86881
+    A6        1.93788  -0.00989  -0.11580  -0.02312  -0.13863   1.79925
+    A7        2.02317  -0.00850  -0.07275   0.01509  -0.05939   1.96378
+    A8        1.88610   0.01051   0.04630  -0.01669   0.02815   1.91425
+    A9        1.81818   0.00107   0.01894   0.00238   0.02241   1.84059
+   A10        1.94005   0.00054   0.01589   0.00345   0.01806   1.95811
+   A11        2.02004  -0.01218  -0.09058  -0.02018  -0.11045   1.90960
+   A12        1.83273   0.01384   0.10908   0.02306   0.13191   1.96464
+   A13        1.87231   0.00522   0.00639  -0.00670  -0.00106   1.87125
+   A14        1.90600  -0.00592  -0.02696   0.00353  -0.02503   1.88098
+   A15        1.89011  -0.00168  -0.01456  -0.00173  -0.01497   1.87513
+   A16        1.86695  -0.00999   0.01241   0.00412   0.01653   1.88348
+    D1       -2.97975   0.00372  -0.00675  -0.00943  -0.01615  -2.99589
+    D2       -0.78129  -0.00240  -0.00861   0.02764   0.02048  -0.76081
+    D3        1.13141  -0.00100   0.01149   0.03419   0.04436   1.17577
+    D4        0.17453   0.00294   0.00000   0.00000  -0.00000   0.17453
+    D5        2.37299  -0.00317  -0.00186   0.03707   0.03663   2.40961
+    D6       -1.99750  -0.00178   0.01824   0.04361   0.06051  -1.93699
+    D7        3.13164   0.00052  -0.01497  -0.02013  -0.03527   3.09637
+    D8        0.00196   0.00003  -0.00774  -0.01130  -0.01888  -0.01692
+    D9        0.01291   0.00362   0.06801   0.28778   0.35598   0.36889
+   D10        2.15425   0.00175   0.02252   0.26604   0.28910   2.44335
+   D11       -2.04599   0.00234   0.02194   0.26844   0.28962  -1.75637
+   D12       -2.04032   0.00172  -0.02271   0.24214   0.21993  -1.82039
+   D13        0.10102  -0.00015  -0.06821   0.22041   0.15305   0.25407
+   D14        2.18397   0.00044  -0.06879   0.22280   0.15357   2.33753
+   D15        2.21102  -0.00189  -0.03269   0.24175   0.20898   2.41999
+   D16       -1.93083  -0.00376  -0.07819   0.22002   0.14209  -1.78873
+   D17        0.15212  -0.00317  -0.07876   0.22242   0.14261   0.29473
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.158363     0.000450     NO
+ RMS     Force            0.031361     0.000300     NO
+ Maximum Displacement     0.500004     0.001800     NO
+ RMS     Displacement     0.182572     0.001200     NO
+ Predicted change in Energy=-6.003777D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.057186   -0.098447   -0.030728
+      2          6           0       -1.457184   -0.080800   -0.053595
+      3          6           0       -2.162974    1.286263   -0.029781
+      4          8           0        0.703059   -1.085081   -0.190127
+      5          8           0        0.627376    1.078838    0.217762
+      6          1           0       -1.770950   -0.696742   -0.892625
+      7          1           0       -1.723236   -0.645350    0.835465
+      8          1           0       -1.515414    2.085786   -0.360506
+      9          1           0       -3.013751    1.264154   -0.700885
+     10          1           0       -2.533127    1.546326    0.955667
+     11          1           0        1.571515    0.946753    0.249354
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.514645   0.000000
+     3  C    2.616587   1.538690   0.000000
+     4  O    1.189961   2.386183   3.723321   0.000000
+     5  O    1.331490   2.400789   2.808977   2.203326   0.000000
+     6  H    2.107820   1.087108   2.197838   2.600967   3.183962
+     7  H    2.054092   1.086245   2.161747   2.670600   2.979893
+     8  H    2.711586   2.188991   1.080717   3.873635   2.437189
+     9  H    3.425849   2.156568   1.083832   4.426562   3.759795
+    10  H    3.223038   2.196316   1.084322   4.325511   3.278998
+    11  H    1.861204   3.212578   3.760264   2.252933   0.953856
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.729512   0.000000
+     8  H    2.844453   2.988753   0.000000
+     9  H    2.329470   2.769839   1.742398   0.000000
+    10  H    3.004738   2.339619   1.749019   1.747794   0.000000
+    11  H    3.895801   3.705901   3.346410   4.693438   4.207903
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.659176   -0.099117    0.002817
+      2          6           0        0.710358   -0.741544   -0.073441
+      3          6           0        1.942957    0.170319    0.056060
+      4          8           0       -1.672068   -0.721144    0.058848
+      5          8           0       -0.656205    1.231919   -0.031778
+      6          1           0        0.719942   -1.558777    0.643388
+      7          1           0        0.706217   -1.214285   -1.051412
+      8          1           0        1.708916    1.106323    0.542958
+      9          1           0        2.695806   -0.325012    0.658189
+     10          1           0        2.393390    0.399810   -0.903209
+     11          1           0       -1.562923    1.527794   -0.019082
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9808212           3.8742020           2.8950961
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.2526211260 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Lowest energy guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999904   -0.013503   -0.003024   -0.000914 Ang=  -1.59 deg.
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999251   -0.014519   -0.004447    0.035602 Ang=  -4.44 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522703.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.839205192     A.U. after   12 cycles
+            NFock= 12  Conv=0.42D-08     -V/T= 2.0018
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002211873    0.000107128   -0.003120023
+      2        6           0.000897799   -0.000069277    0.007625627
+      3        6          -0.000750508   -0.000509585   -0.005953170
+      4        8          -0.001804798    0.001642654    0.000165177
+      5        8          -0.001141421   -0.001108101    0.000823507
+      6        1           0.003047751    0.003239522    0.001206018
+      7        1          -0.002551750   -0.001878715   -0.001251478
+      8        1           0.000799206    0.000013642   -0.000315142
+      9        1          -0.001476564    0.000335399    0.001090648
+     10        1           0.002514978   -0.001383359    0.000277987
+     11        1          -0.001746568   -0.000389310   -0.000549152
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007625627 RMS     0.002255898
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003645934 RMS     0.001551991
+ Search for a local minimum.
+ Step number  10 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    8   10
+ DE= -6.82D-04 DEPred=-6.00D-04 R= 1.14D+00
+ TightC=F SS=  1.41D+00  RLast= 7.41D-01 DXNew= 1.1748D+00 2.2240D+00
+ Trust test= 1.14D+00 RLast= 7.41D-01 DXMaxT set to 1.17D+00
+ ITU=  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---   -0.00984   0.01115   0.01808   0.03647   0.05821
+     Eigenvalues ---    0.05960   0.06517   0.07792   0.10670   0.13655
+     Eigenvalues ---    0.15690   0.16585   0.17032   0.18638   0.21815
+     Eigenvalues ---    0.26309   0.29692   0.41165   0.42969   0.46248
+     Eigenvalues ---    0.47725   0.47866   0.48650   0.54861   0.57566
+     Eigenvalues ---    1.111621000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.24844319D-02 EMin=-9.83552104D-03
+ Skip linear search -- no minimum in search direction.
+ Iteration  1 RMS(Cart)=  0.17396048 RMS(Int)=  0.04791203
+ Iteration  2 RMS(Cart)=  0.03949596 RMS(Int)=  0.00322296
+ Iteration  3 RMS(Cart)=  0.00155059 RMS(Int)=  0.00278137
+ Iteration  4 RMS(Cart)=  0.00000403 RMS(Int)=  0.00278137
+ Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00278137
+ Iteration  1 RMS(Cart)=  0.00010542 RMS(Int)=  0.00008541
+ Iteration  2 RMS(Cart)=  0.00006041 RMS(Int)=  0.00009529
+ Iteration  3 RMS(Cart)=  0.00003461 RMS(Int)=  0.00010822
+ Iteration  4 RMS(Cart)=  0.00001983 RMS(Int)=  0.00011725
+ Iteration  5 RMS(Cart)=  0.00001137 RMS(Int)=  0.00012283
+ Iteration  6 RMS(Cart)=  0.00000651 RMS(Int)=  0.00012615
+ Iteration  7 RMS(Cart)=  0.00000373 RMS(Int)=  0.00012808
+ Iteration  8 RMS(Cart)=  0.00000214 RMS(Int)=  0.00012920
+ Iteration  9 RMS(Cart)=  0.00000123 RMS(Int)=  0.00012984
+ Iteration 10 RMS(Cart)=  0.00000070 RMS(Int)=  0.00013021
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.86226  -0.00252   0.00000  -0.14322  -0.14322   2.71905
+    R2        2.24870  -0.00236   0.00000  -0.02937  -0.02937   2.21933
+    R3        2.51615  -0.00251   0.00000  -0.08257  -0.08257   2.43358
+    R4        2.90770  -0.00195   0.00000  -0.10117  -0.10117   2.80654
+    R5        2.05434  -0.00365   0.00000  -0.30539  -0.30539   1.74895
+    R6        2.05271   0.00058   0.00000   0.06902   0.06902   2.12173
+    R7        2.04226   0.00059   0.00000   0.01584   0.01584   2.05810
+    R8        2.04815   0.00048   0.00000   0.03041   0.03041   2.07856
+    R9        2.04907  -0.00094   0.00000  -0.06650  -0.06650   1.98257
+   R10        1.80253  -0.00169   0.00000  -0.04564  -0.04564   1.75688
+    A1        2.15353   0.00032   0.00000   0.05463   0.05389   2.20742
+    A2        2.00498  -0.00203   0.00000  -0.14420  -0.14495   1.86003
+    A3        2.12430   0.00170   0.00000   0.09137   0.09061   2.21491
+    A4        2.05865  -0.00192   0.00000  -0.06092  -0.06726   1.99139
+    A5        1.86881  -0.00052   0.00000  -0.01667  -0.02850   1.84031
+    A6        1.79925   0.00204   0.00000   0.09204   0.09089   1.89014
+    A7        1.96378  -0.00005   0.00000  -0.10275  -0.10833   1.85545
+    A8        1.91425   0.00118   0.00000   0.10995   0.11164   2.02589
+    A9        1.84059  -0.00045   0.00000   0.00045   0.00469   1.84528
+   A10        1.95811  -0.00052   0.00000  -0.00072  -0.00274   1.95538
+   A11        1.90960   0.00223   0.00000   0.03279   0.03227   1.94186
+   A12        1.96464  -0.00350   0.00000  -0.11508  -0.11646   1.84817
+   A13        1.87125   0.00017   0.00000   0.05654   0.05539   1.92664
+   A14        1.88098   0.00119   0.00000   0.00958   0.00652   1.88749
+   A15        1.87513   0.00061   0.00000   0.02572   0.02605   1.90118
+   A16        1.88348  -0.00128   0.00000  -0.01160  -0.01160   1.87188
+    D1       -2.99589   0.00152   0.00000   0.07093   0.07009  -2.92581
+    D2       -0.76081  -0.00057   0.00000  -0.13615  -0.13558  -0.89639
+    D3        1.17577  -0.00041   0.00000  -0.10330  -0.10343   1.07234
+    D4        0.17453   0.00173   0.00000   0.00000   0.00000   0.17453
+    D5        2.40961  -0.00037   0.00000  -0.20709  -0.20567   2.20395
+    D6       -1.93699  -0.00020   0.00000  -0.17423  -0.17352  -2.11051
+    D7        3.09637   0.00020   0.00000   0.08537   0.08575  -3.10107
+    D8       -0.01692   0.00043   0.00000   0.01633   0.01596  -0.00096
+    D9        0.36889  -0.00183   0.00000   0.09326   0.09632   0.46521
+   D10        2.44335  -0.00047   0.00000   0.18506   0.18795   2.63130
+   D11       -1.75637  -0.00043   0.00000   0.16608   0.16765  -1.58872
+   D12       -1.82039   0.00066   0.00000   0.26846   0.26500  -1.55539
+   D13        0.25407   0.00202   0.00000   0.36026   0.35663   0.61070
+   D14        2.33753   0.00206   0.00000   0.34128   0.33633   2.67387
+   D15        2.41999   0.00048   0.00000   0.25966   0.26172   2.68171
+   D16       -1.78873   0.00184   0.00000   0.35146   0.35335  -1.43538
+   D17        0.29473   0.00188   0.00000   0.33248   0.33305   0.62778
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003646     0.000450     NO
+ RMS     Force            0.001517     0.000300     NO
+ Maximum Displacement     0.630443     0.001800     NO
+ RMS     Displacement     0.195950     0.001200     NO
+ Predicted change in Energy=-1.083308D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.009835   -0.125811    0.013554
+      2          6           0       -1.447887   -0.108639   -0.031450
+      3          6           0       -2.037421    1.254178   -0.060859
+      4          8           0        0.683017   -1.058141   -0.159600
+      5          8           0        0.365388    1.086964    0.229899
+      6          1           0       -1.674041   -0.507058   -0.835608
+      7          1           0       -1.833795   -0.796136    0.767945
+      8          1           0       -1.357838    1.983985   -0.498682
+      9          1           0       -3.000639    1.260691   -0.591897
+     10          1           0       -2.199511    1.518764    0.941338
+     11          1           0        1.295061    1.092903    0.225361
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.438858   0.000000
+     3  C    2.453775   1.485155   0.000000
+     4  O    1.174421   2.336392   3.571743   0.000000
+     5  O    1.287797   2.187632   2.426106   2.203196   0.000000
+     6  H    1.906832   0.925502   1.958120   2.513245   2.799193
+     7  H    2.084532   1.122769   2.220849   2.695056   2.944820
+     8  H    2.555530   2.146040   1.089101   3.678939   2.074846
+     9  H    3.351697   2.144809   1.099925   4.374150   3.469247
+    10  H    2.891382   2.039533   1.049131   4.020133   2.696536
+    11  H    1.798021   3.005564   3.348636   2.269314   0.929702
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.637214   0.000000
+     8  H    2.533534   3.091917   0.000000
+     9  H    2.223554   2.727863   1.797398   0.000000
+    10  H    2.745471   2.350017   1.731618   1.749062   0.000000
+    11  H    3.535689   3.694943   2.890698   4.375969   3.592494
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.653421   -0.077300   -0.022000
+      2          6           0        0.596890   -0.787348   -0.075560
+      3          6           0        1.793419    0.079439    0.075053
+      4          8           0       -1.721991   -0.552315    0.086554
+      5          8           0       -0.365574    1.177162   -0.065474
+      6          1           0        0.591143   -1.352131    0.657612
+      7          1           0        0.583284   -1.457654   -0.976179
+      8          1           0        1.574811    0.982603    0.643072
+      9          1           0        2.628358   -0.469612    0.534676
+     10          1           0        2.066874    0.363146   -0.897269
+     11          1           0       -1.165279    1.646121    0.004493
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          11.0286602           4.3494588           3.2489436
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       187.3460408380 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  2.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.998942    0.012178   -0.000870    0.044339 Ang=   5.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523405.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.793230518     A.U. after   14 cycles
+            NFock= 14  Conv=0.43D-08     -V/T= 1.9984
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.017548982   -0.003806712    0.002374121
+      2        6          -0.005919232    0.023672349    0.132879603
+      3        6          -0.022323464    0.017417725   -0.008093949
+      4        8           0.027957099   -0.019935899   -0.001484655
+      5        8           0.040105385    0.029869386    0.011730728
+      6        1          -0.043633704   -0.089733592   -0.154127493
+      7        1           0.004507751    0.019154271   -0.013722512
+      8        1          -0.013743432   -0.005092816   -0.001257151
+      9        1           0.008776831    0.000399052    0.006057449
+     10        1          -0.009250490    0.021064133    0.023271952
+     11        1           0.031072238    0.006992103    0.002371906
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.154127493 RMS     0.042631314
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.183211288 RMS     0.038114190
+ Search for a local minimum.
+ Step number  11 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   11   10
+ DE=  4.60D-02 DEPred=-1.08D-02 R=-4.24D+00
+ Trust test=-4.24D+00 RLast= 1.02D+00 DXMaxT set to 5.87D-01
+ ITU= -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00776   0.01767   0.02160   0.04325   0.06084
+     Eigenvalues ---    0.06449   0.07158   0.10364   0.13124   0.15668
+     Eigenvalues ---    0.16599   0.16746   0.18287   0.21461   0.26293
+     Eigenvalues ---    0.29639   0.40972   0.42814   0.46245   0.47358
+     Eigenvalues ---    0.47842   0.48566   0.51916   0.56822   0.65891
+     Eigenvalues ---    1.121991000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59101304D-03 EMin= 7.75751571D-03
+ Quartic linear search produced a step of -0.91947.
+ Iteration  1 RMS(Cart)=  0.14974245 RMS(Int)=  0.01543250
+ Iteration  2 RMS(Cart)=  0.01436989 RMS(Int)=  0.00127497
+ Iteration  3 RMS(Cart)=  0.00018283 RMS(Int)=  0.00125944
+ Iteration  4 RMS(Cart)=  0.00000096 RMS(Int)=  0.00125944
+ Iteration  1 RMS(Cart)=  0.00007523 RMS(Int)=  0.00006668
+ Iteration  2 RMS(Cart)=  0.00004305 RMS(Int)=  0.00007439
+ Iteration  3 RMS(Cart)=  0.00002463 RMS(Int)=  0.00008447
+ Iteration  4 RMS(Cart)=  0.00001409 RMS(Int)=  0.00009150
+ Iteration  5 RMS(Cart)=  0.00000806 RMS(Int)=  0.00009584
+ Iteration  6 RMS(Cart)=  0.00000461 RMS(Int)=  0.00009841
+ Iteration  7 RMS(Cart)=  0.00000264 RMS(Int)=  0.00009991
+ Iteration  8 RMS(Cart)=  0.00000151 RMS(Int)=  0.00010077
+ Iteration  9 RMS(Cart)=  0.00000086 RMS(Int)=  0.00010127
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.71905   0.08185   0.13168   0.00144   0.13312   2.85217
+    R2        2.21933   0.03254   0.02700  -0.00110   0.02590   2.24523
+    R3        2.43358   0.05782   0.07592  -0.00164   0.07428   2.50786
+    R4        2.80654   0.04511   0.09302  -0.00372   0.08930   2.89584
+    R5        1.74895   0.18321   0.28080   0.02092   0.30172   2.05066
+    R6        2.12173  -0.02305  -0.06346  -0.00463  -0.06809   2.05363
+    R7        2.05810  -0.01148  -0.01457   0.00140  -0.01317   2.04493
+    R8        2.07856  -0.01061  -0.02796  -0.00058  -0.02854   2.05001
+    R9        1.98257   0.02897   0.06114   0.00232   0.06347   2.04604
+   R10        1.75688   0.03110   0.04197  -0.00175   0.04022   1.79710
+    A1        2.20742  -0.02587  -0.04955  -0.00171  -0.05092   2.15650
+    A2        1.86003   0.07618   0.13328   0.00106   0.13468   1.99471
+    A3        2.21491  -0.05006  -0.08331   0.00002  -0.08295   2.13196
+    A4        1.99139   0.04436   0.06184  -0.01465   0.05064   2.04203
+    A5        1.84031  -0.01172   0.02621  -0.03124  -0.00045   1.83986
+    A6        1.89014  -0.01603  -0.08357   0.04038  -0.04279   1.84735
+    A7        1.85545  -0.00127   0.09960  -0.01073   0.09259   1.94804
+    A8        2.02589  -0.02093  -0.10265   0.00946  -0.09356   1.93233
+    A9        1.84528   0.00377  -0.00431   0.00122  -0.00500   1.84028
+   A10        1.95538   0.00486   0.00252  -0.00844  -0.00464   1.95073
+   A11        1.94186  -0.00490  -0.02967   0.01836  -0.01134   1.93052
+   A12        1.84817   0.02181   0.10708  -0.03204   0.07576   1.92393
+   A13        1.92664  -0.00472  -0.05093   0.01119  -0.03922   1.88742
+   A14        1.88749  -0.00861  -0.00599  -0.00063  -0.00470   1.88280
+   A15        1.90118  -0.00798  -0.02395   0.00984  -0.01472   1.88646
+   A16        1.87188   0.01253   0.01067  -0.00984   0.00083   1.87271
+    D1       -2.92581  -0.00790  -0.06444   0.01604  -0.04793  -2.97374
+    D2       -0.89639   0.00657   0.12466  -0.02460   0.09916  -0.79723
+    D3        1.07234  -0.00172   0.09510  -0.02033   0.07523   1.14756
+    D4        0.17453  -0.00249  -0.00000   0.00000   0.00001   0.17454
+    D5        2.20395   0.01199   0.18910  -0.04064   0.14710   2.35104
+    D6       -2.11051   0.00369   0.15954  -0.03636   0.12317  -1.98735
+    D7       -3.10107  -0.00418  -0.07884   0.02331  -0.05557   3.12655
+    D8       -0.00096   0.00203  -0.01468   0.00713  -0.00750  -0.00847
+    D9        0.46521   0.00900  -0.08856   0.08182  -0.00777   0.45744
+   D10        2.63130   0.00274  -0.17281   0.10402  -0.06976   2.56154
+   D11       -1.58872   0.00355  -0.15415   0.10652  -0.04761  -1.63634
+   D12       -1.55539   0.00014  -0.24366   0.13476  -0.10809  -1.66348
+   D13        0.61070  -0.00612  -0.32791   0.15695  -0.17008   0.44063
+   D14        2.67387  -0.00532  -0.30925   0.15946  -0.14793   2.52593
+   D15        2.68171   0.00845  -0.24064   0.13525  -0.10628   2.57542
+   D16       -1.43538   0.00219  -0.32489   0.15744  -0.16827  -1.60366
+   D17        0.62778   0.00299  -0.30623   0.15995  -0.14613   0.48165
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.183211     0.000450     NO
+ RMS     Force            0.038561     0.000300     NO
+ Maximum Displacement     0.456578     0.001800     NO
+ RMS     Displacement     0.152799     0.001200     NO
+ Predicted change in Energy=-7.643411D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.048447   -0.095696   -0.004900
+      2          6           0       -1.460202   -0.087713   -0.048671
+      3          6           0       -2.149125    1.281096   -0.042739
+      4          8           0        0.705126   -1.072020   -0.169833
+      5          8           0        0.593616    1.088458    0.243637
+      6          1           0       -1.726341   -0.665354   -0.927921
+      7          1           0       -1.784811   -0.685090    0.799127
+      8          1           0       -1.511674    2.052996   -0.453634
+      9          1           0       -3.062847    1.251270   -0.626741
+     10          1           0       -2.406361    1.566443    0.969528
+     11          1           0        1.536672    0.967311    0.262148
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509304   0.000000
+     3  C    2.593513   1.532412   0.000000
+     4  O    1.188125   2.381635   3.701359   0.000000
+     5  O    1.327102   2.384741   2.764372   2.202512   0.000000
+     6  H    2.079988   1.085164   2.179670   2.579168   3.135380
+     7  H    2.086787   1.086735   2.169643   2.699701   3.018436
+     8  H    2.692994   2.179284   1.082131   3.841936   2.418423
+     9  H    3.446904   2.166912   1.084820   4.450176   3.762152
+    10  H    3.120624   2.160597   1.082718   4.235680   3.123339
+    11  H    1.848272   3.192324   3.711673   2.244314   0.950985
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.728151   0.000000
+     8  H    2.767753   3.023430   0.000000
+     9  H    2.355930   2.723227   1.754670   0.000000
+    10  H    3.007268   2.341957   1.750025   1.754532   0.000000
+    11  H    3.837852   3.748469   3.314132   4.693222   4.050537
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.656222   -0.097454   -0.007094
+      2          6           0        0.702610   -0.750471   -0.078827
+      3          6           0        1.922993    0.165548    0.062104
+      4          8           0       -1.674343   -0.705790    0.063601
+      5          8           0       -0.626707    1.228972   -0.037448
+      6          1           0        0.692201   -1.522609    0.683586
+      7          1           0        0.727366   -1.280587   -1.027172
+      8          1           0        1.691744    1.057779    0.629074
+      9          1           0        2.733546   -0.352614    0.563450
+     10          1           0        2.274374    0.474070   -0.914433
+     11          1           0       -1.527119    1.532763   -0.000832
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0287641           3.9364362           2.9352764
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0126592388 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.65D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Lowest energy guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999995   -0.000301   -0.000889    0.003031 Ang=  -0.36 deg.
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999063   -0.012733   -0.000101   -0.041358 Ang=  -4.96 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522874.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.840542857     A.U. after   12 cycles
+            NFock= 12  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.002608942   -0.000396711   -0.000015352
+      2        6          -0.002121161   -0.002122102   -0.002475694
+      3        6           0.000536582   -0.000132555    0.000798984
+      4        8           0.001524131   -0.000921839    0.000292473
+      5        8           0.001134808    0.000447328    0.001202268
+      6        1           0.000744843    0.000782468    0.000378129
+      7        1           0.000088832   -0.000150050   -0.001064350
+      8        1          -0.001439803   -0.000387165   -0.000934155
+      9        1          -0.000042944   -0.000710575    0.001565136
+     10        1           0.000034704    0.002760728    0.000076797
+     11        1           0.002148949    0.000830474    0.000175762
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002760728 RMS     0.001239794
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003374234 RMS     0.001273107
+ Search for a local minimum.
+ Step number  12 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   10   12
+ DE= -1.34D-03 DEPred=-7.64D-03 R= 1.75D-01
+ Trust test= 1.75D-01 RLast= 4.91D-01 DXMaxT set to 5.87D-01
+ ITU=  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00198   0.01764   0.02259   0.04800   0.05936
+     Eigenvalues ---    0.06761   0.06966   0.10620   0.14080   0.16046
+     Eigenvalues ---    0.16614   0.16795   0.20936   0.21640   0.26337
+     Eigenvalues ---    0.29682   0.40970   0.43250   0.46252   0.47748
+     Eigenvalues ---    0.47876   0.48764   0.52152   0.58188   0.72274
+     Eigenvalues ---    1.142151000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.33969251D-03 EMin= 1.98454227D-03
+ Quartic linear search produced a step of  0.42384.
+ Iteration  1 RMS(Cart)=  0.09007022 RMS(Int)=  0.01290152
+ Iteration  2 RMS(Cart)=  0.01153699 RMS(Int)=  0.00020834
+ Iteration  3 RMS(Cart)=  0.00011663 RMS(Int)=  0.00017324
+ Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00017324
+ Iteration  1 RMS(Cart)=  0.00001778 RMS(Int)=  0.00001552
+ Iteration  2 RMS(Cart)=  0.00001017 RMS(Int)=  0.00001731
+ Iteration  3 RMS(Cart)=  0.00000581 RMS(Int)=  0.00001966
+ Iteration  4 RMS(Cart)=  0.00000332 RMS(Int)=  0.00002129
+ Iteration  5 RMS(Cart)=  0.00000190 RMS(Int)=  0.00002230
+ Iteration  6 RMS(Cart)=  0.00000109 RMS(Int)=  0.00002290
+ Iteration  7 RMS(Cart)=  0.00000062 RMS(Int)=  0.00002324
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85217   0.00225  -0.00428  -0.00355  -0.00783   2.84434
+    R2        2.24523   0.00156  -0.00147  -0.00128  -0.00275   2.24248
+    R3        2.50786   0.00275  -0.00351  -0.00035  -0.00387   2.50399
+    R4        2.89584   0.00178  -0.00503  -0.00507  -0.01010   2.88574
+    R5        2.05066  -0.00091  -0.00156  -0.01709  -0.01865   2.03201
+    R6        2.05363  -0.00077   0.00039   0.00230   0.00269   2.05632
+    R7        2.04493  -0.00077   0.00113   0.00041   0.00154   2.04647
+    R8        2.05001  -0.00079   0.00079   0.00030   0.00109   2.05110
+    R9        2.04604   0.00079  -0.00128  -0.00227  -0.00355   2.04249
+   R10        1.79710   0.00203  -0.00230  -0.00017  -0.00247   1.79464
+    A1        2.15650  -0.00013   0.00126   0.00355   0.00476   2.16125
+    A2        1.99471   0.00208  -0.00435  -0.00500  -0.00941   1.98530
+    A3        2.13196  -0.00195   0.00325   0.00146   0.00465   2.13661
+    A4        2.04203   0.00150  -0.00704  -0.00727  -0.01470   2.02733
+    A5        1.83986   0.00009  -0.01227   0.00466  -0.00809   1.83177
+    A6        1.84735  -0.00140   0.02039  -0.00217   0.01828   1.86562
+    A7        1.94804  -0.00070  -0.00667   0.00431  -0.00297   1.94507
+    A8        1.93233   0.00025   0.00766  -0.00010   0.00761   1.93994
+    A9        1.84028   0.00011  -0.00013   0.00121   0.00134   1.84162
+   A10        1.95073   0.00046  -0.00313  -0.00277  -0.00610   1.94463
+   A11        1.93052  -0.00130   0.00887  -0.00119   0.00772   1.93825
+   A12        1.92393   0.00337  -0.01725   0.00767  -0.00971   1.91422
+   A13        1.88742  -0.00004   0.00685   0.00095   0.00777   1.89519
+   A14        1.88280  -0.00154   0.00077  -0.00409  -0.00368   1.87912
+   A15        1.88646  -0.00106   0.00480  -0.00072   0.00421   1.89066
+   A16        1.87271   0.00198  -0.00457   0.00651   0.00194   1.87465
+    D1       -2.97374  -0.00010   0.00939   0.00326   0.01256  -2.96118
+    D2       -0.79723   0.00008  -0.01544   0.00771  -0.00749  -0.80473
+    D3        1.14756  -0.00033  -0.01195   0.01010  -0.00196   1.14560
+    D4        0.17454   0.00064   0.00000   0.00000  -0.00001   0.17453
+    D5        2.35104   0.00082  -0.02483   0.00445  -0.02006   2.33098
+    D6       -1.98735   0.00041  -0.02134   0.00685  -0.01452  -2.00187
+    D7        3.12655  -0.00030   0.01279   0.00438   0.01714  -3.13949
+    D8       -0.00847   0.00042   0.00358   0.00116   0.00478  -0.00369
+    D9        0.45744   0.00173   0.03753   0.16019   0.19787   0.65530
+   D10        2.56154   0.00109   0.05009   0.15873   0.20892   2.77046
+   D11       -1.63634   0.00111   0.05088   0.16199   0.21280  -1.42354
+   D12       -1.66348   0.00104   0.06651   0.15585   0.22236  -1.44112
+   D13        0.44063   0.00040   0.07907   0.15439   0.23342   0.67404
+   D14        2.52593   0.00041   0.07985   0.15765   0.23729   2.76322
+   D15        2.57542   0.00118   0.06588   0.15170   0.21769   2.79312
+   D16       -1.60366   0.00054   0.07844   0.15024   0.22875  -1.37490
+   D17        0.48165   0.00055   0.07923   0.15350   0.23263   0.71428
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003374     0.000450     NO
+ RMS     Force            0.001279     0.000300     NO
+ Maximum Displacement     0.354078     0.001800     NO
+ RMS     Displacement     0.098454     0.001200     NO
+ Predicted change in Energy=-1.030117D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039466   -0.097211    0.013000
+      2          6           0       -1.463341   -0.094557   -0.071106
+      3          6           0       -2.136155    1.276190   -0.053362
+      4          8           0        0.709467   -1.060197   -0.165708
+      5          8           0        0.559917    1.086791    0.301164
+      6          1           0       -1.691676   -0.632903   -0.973494
+      7          1           0       -1.826600   -0.720776    0.741286
+      8          1           0       -1.559888    2.006798   -0.607348
+      9          1           0       -3.133184    1.226707   -0.479471
+     10          1           0       -2.218990    1.627785    0.965328
+     11          1           0        1.503485    0.983074    0.329711
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.505161   0.000000
+     3  C    2.573705   1.527069   0.000000
+     4  O    1.186668   2.379602   3.683598   0.000000
+     5  O    1.325055   2.372286   2.725869   2.202248   0.000000
+     6  H    2.063246   1.075294   2.165373   2.569161   3.106730
+     7  H    2.097960   1.088159   2.171443   2.714679   3.025966
+     8  H    2.714704   2.170845   1.082946   3.840766   2.483018
+     9  H    3.472894   2.168150   1.085395   4.482672   3.777295
+    10  H    2.997193   2.147478   1.080838   4.132839   2.907940
+    11  H    1.846802   3.181823   3.671463   2.247413   0.949681
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722323   0.000000
+     8  H    2.668230   3.054441   0.000000
+     9  H    2.404195   2.643880   1.760725   0.000000
+    10  H    3.024533   2.391632   1.746819   1.756148   0.000000
+    11  H    3.810351   3.763239   3.363086   4.713049   3.830990
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.653772   -0.097523   -0.012298
+      2          6           0        0.695945   -0.760128   -0.081038
+      3          6           0        1.905831    0.159967    0.065734
+      4          8           0       -1.678024   -0.691429    0.067485
+      5          8           0       -0.600576    1.226134   -0.041847
+      6          1           0        0.676501   -1.509925    0.689471
+      7          1           0        0.731447   -1.308639   -1.020167
+      8          1           0        1.721519    0.943062    0.790692
+      9          1           0        2.784452   -0.397501    0.374500
+     10          1           0        2.119691    0.633920   -0.881812
+     11          1           0       -1.492832    1.547545    0.007820
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0701702           3.9877387           2.9677169
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.6087400607 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.54D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999973   -0.006474   -0.002079    0.002884 Ang=  -0.85 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522960.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.841909822     A.U. after   12 cycles
+            NFock= 12  Conv=0.54D-08     -V/T= 2.0014
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.003923346    0.000449450    0.000566736
+      2        6          -0.003146682   -0.000645845    0.000540532
+      3        6           0.001089885    0.000418416    0.002014044
+      4        8           0.003550169   -0.003088756    0.000266542
+      5        8           0.001971278    0.002109318    0.001737318
+      6        1          -0.002015198   -0.003257067   -0.005774679
+      7        1           0.000951235    0.001123699   -0.001049518
+      8        1          -0.002162967   -0.000478877   -0.001202307
+      9        1           0.000843280   -0.001222427    0.001204123
+     10        1          -0.000854084    0.003766776    0.001166106
+     11        1           0.003696431    0.000825313    0.000531102
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005774679 RMS     0.002186137
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006904688 RMS     0.002490800
+ Search for a local minimum.
+ Step number  13 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   11   12   13
+ DE= -1.37D-03 DEPred=-1.03D-03 R= 1.33D+00
+ TightC=F SS=  1.41D+00  RLast= 6.67D-01 DXNew= 9.8787D-01 2.0012D+00
+ Trust test= 1.33D+00 RLast= 6.67D-01 DXMaxT set to 9.88D-01
+ ITU=  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00067   0.01773   0.02281   0.04860   0.05959
+     Eigenvalues ---    0.06754   0.07155   0.10593   0.13927   0.15910
+     Eigenvalues ---    0.16590   0.16760   0.19968   0.21661   0.26361
+     Eigenvalues ---    0.29746   0.40904   0.43577   0.46314   0.47662
+     Eigenvalues ---    0.47844   0.48743   0.51112   0.57378   0.66788
+     Eigenvalues ---    1.147701000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.25505262D-03 EMin= 6.70075174D-04
+ Quartic linear search produced a step of  0.73371.
+ Iteration  1 RMS(Cart)=  0.09305987 RMS(Int)=  0.03507813
+ Iteration  2 RMS(Cart)=  0.03602952 RMS(Int)=  0.00104386
+ Iteration  3 RMS(Cart)=  0.00108130 RMS(Int)=  0.00003179
+ Iteration  4 RMS(Cart)=  0.00000077 RMS(Int)=  0.00003178
+ Iteration  1 RMS(Cart)=  0.00000590 RMS(Int)=  0.00000508
+ Iteration  2 RMS(Cart)=  0.00000337 RMS(Int)=  0.00000567
+ Iteration  3 RMS(Cart)=  0.00000192 RMS(Int)=  0.00000644
+ Iteration  4 RMS(Cart)=  0.00000110 RMS(Int)=  0.00000697
+ Iteration  5 RMS(Cart)=  0.00000063 RMS(Int)=  0.00000730
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84434   0.00546  -0.00575   0.00834   0.00260   2.84694
+    R2        2.24248   0.00447  -0.00202   0.00259   0.00057   2.24305
+    R3        2.50399   0.00534  -0.00284   0.00638   0.00354   2.50753
+    R4        2.88574   0.00274  -0.00741   0.00147  -0.00594   2.87980
+    R5        2.03201   0.00690  -0.01368   0.00972  -0.00397   2.02805
+    R6        2.05632  -0.00175   0.00197  -0.00338  -0.00140   2.05492
+    R7        2.04647  -0.00086   0.00113   0.00021   0.00134   2.04781
+    R8        2.05110  -0.00119   0.00080  -0.00187  -0.00107   2.05003
+    R9        2.04249   0.00239  -0.00261   0.00439   0.00178   2.04427
+   R10        1.79464   0.00360  -0.00181   0.00423   0.00242   1.79706
+    A1        2.16125  -0.00060   0.00349   0.00097   0.00444   2.16569
+    A2        1.98530   0.00411  -0.00690   0.00432  -0.00260   1.98271
+    A3        2.13661  -0.00350   0.00341  -0.00524  -0.00184   2.13477
+    A4        2.02733   0.00283  -0.01079  -0.00382  -0.01468   2.01265
+    A5        1.83177   0.00064  -0.00593   0.01393   0.00789   1.83966
+    A6        1.86562  -0.00237   0.01341  -0.01044   0.00295   1.86858
+    A7        1.94507  -0.00124  -0.00218   0.00535   0.00305   1.94812
+    A8        1.93994  -0.00048   0.00559  -0.00665  -0.00103   1.93891
+    A9        1.84162   0.00045   0.00098   0.00271   0.00371   1.84532
+   A10        1.94463   0.00087  -0.00448  -0.00067  -0.00519   1.93945
+   A11        1.93825  -0.00287   0.00567  -0.01102  -0.00535   1.93289
+   A12        1.91422   0.00492  -0.00712   0.01782   0.01068   1.92491
+   A13        1.89519  -0.00008   0.00570  -0.00438   0.00129   1.89648
+   A14        1.87912  -0.00178  -0.00270  -0.00025  -0.00301   1.87611
+   A15        1.89066  -0.00113   0.00309  -0.00140   0.00171   1.89237
+   A16        1.87465   0.00231   0.00142   0.00487   0.00629   1.88094
+    D1       -2.96118  -0.00074   0.00921  -0.00938  -0.00019  -2.96137
+    D2       -0.80473  -0.00002  -0.00550   0.00572   0.00024  -0.80448
+    D3        1.14560  -0.00020  -0.00144   0.01054   0.00910   1.15471
+    D4        0.17453   0.00040  -0.00000   0.00000   0.00000   0.17453
+    D5        2.33098   0.00113  -0.01472   0.01510   0.00043   2.33142
+    D6       -2.00187   0.00095  -0.01066   0.01992   0.00929  -1.99258
+    D7       -3.13949  -0.00069   0.01258  -0.00862   0.00394  -3.13555
+    D8       -0.00369   0.00045   0.00350   0.00063   0.00415   0.00046
+    D9        0.65530   0.00298   0.14518   0.13344   0.27862   0.93393
+   D10        2.77046   0.00149   0.15329   0.11978   0.27308   3.04354
+   D11       -1.42354   0.00147   0.15613   0.12262   0.27873  -1.14481
+   D12       -1.44112   0.00102   0.16315   0.11338   0.27652  -1.16459
+   D13        0.67404  -0.00047   0.17126   0.09972   0.27098   0.94502
+   D14        2.76322  -0.00050   0.17410   0.10256   0.27663   3.03985
+   D15        2.79312   0.00156   0.15972   0.11084   0.27059   3.06371
+   D16       -1.37490   0.00007   0.16784   0.09718   0.26505  -1.10986
+   D17        0.71428   0.00004   0.17068   0.10002   0.27069   0.98497
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.006905     0.000450     NO
+ RMS     Force            0.002518     0.000300     NO
+ Maximum Displacement     0.419647     0.001800     NO
+ RMS     Displacement     0.126990     0.001200     NO
+ Predicted change in Energy=-1.670208D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.033729   -0.098748    0.027789
+      2          6           0       -1.466401   -0.099361   -0.110976
+      3          6           0       -2.125820    1.273675   -0.063123
+      4          8           0        0.719682   -1.048748   -0.161595
+      5          8           0        0.534176    1.078611    0.380088
+      6          1           0       -1.666772   -0.602148   -1.037693
+      7          1           0       -1.858580   -0.749168    0.667754
+      8          1           0       -1.681074    1.945933   -0.787401
+      9          1           0       -3.188457    1.196969   -0.267507
+     10          1           0       -1.996923    1.717837    0.914813
+     11          1           0        1.478938    0.986848    0.437850
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506534   0.000000
+     3  C    2.560364   1.523927   0.000000
+     4  O    1.186971   2.383875   3.674267   0.000000
+     5  O    1.326927   2.372987   2.703713   2.203064   0.000000
+     6  H    2.068905   1.073196   2.163152   2.581117   3.111145
+     7  H    2.100818   1.087416   2.167371   2.724886   3.024699
+     8  H    2.790305   2.164917   1.083655   3.888879   2.650021
+     9  H    3.485479   2.161122   1.084828   4.508660   3.780394
+    10  H    2.865368   2.153115   1.081782   4.024002   2.664770
+    11  H    1.853456   3.186861   3.650688   2.253765   0.950964
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.722486   0.000000
+     8  H    2.560384   3.067989   0.000000
+     9  H    2.479019   2.535890   1.761658   0.000000
+    10  H    3.050182   2.483202   1.746231   1.757537   0.000000
+    11  H    3.820685   3.769036   3.522323   4.725066   3.583775
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651400   -0.099663   -0.012571
+      2          6           0        0.696279   -0.769508   -0.081239
+      3          6           0        1.894497    0.160503    0.066093
+      4          8           0       -1.681383   -0.684075    0.068028
+      5          8           0       -0.588249    1.225396   -0.043637
+      6          1           0        0.681240   -1.519609    0.686141
+      7          1           0        0.735366   -1.311898   -1.022918
+      8          1           0        1.816608    0.758059    0.966743
+      9          1           0        2.818574   -0.406467    0.104547
+     10          1           0        1.945976    0.841726   -0.772678
+     11          1           0       -1.476963    1.559633    0.009334
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0565808           4.0133221           2.9808493
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.7214978179 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.51D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999936   -0.010849   -0.003032    0.000782 Ang=  -1.29 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522974.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843365490     A.U. after   13 cycles
+            NFock= 13  Conv=0.85D-08     -V/T= 2.0015
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001931488    0.000347272   -0.000112623
+      2        6          -0.001336802    0.001408286    0.004075706
+      3        6           0.000547026    0.000972294    0.001382157
+      4        8           0.002557242   -0.002573539    0.000184486
+      5        8           0.001756988    0.001520646    0.001352661
+      6        1          -0.002543936   -0.003691938   -0.007202288
+      7        1           0.001168543    0.000886070   -0.000054393
+      8        1          -0.001616538   -0.000127988   -0.000640126
+      9        1           0.000582174   -0.000690772   -0.000035603
+     10        1          -0.001114324    0.001788098    0.000606119
+     11        1           0.001931117    0.000161571    0.000443903
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007202288 RMS     0.002019378
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008423885 RMS     0.002169055
+ Search for a local minimum.
+ Step number  14 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points   13   14
+ DE= -1.46D-03 DEPred=-1.67D-03 R= 8.72D-01
+ TightC=F SS=  1.41D+00  RLast= 8.21D-01 DXNew= 1.6614D+00 2.4628D+00
+ Trust test= 8.72D-01 RLast= 8.21D-01 DXMaxT set to 1.66D+00
+ ITU=  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00221   0.01772   0.02246   0.04493   0.05981
+     Eigenvalues ---    0.06643   0.06796   0.10518   0.13266   0.15635
+     Eigenvalues ---    0.16583   0.16656   0.18176   0.21920   0.26355
+     Eigenvalues ---    0.29746   0.39930   0.41577   0.44312   0.46418
+     Eigenvalues ---    0.47872   0.48529   0.48895   0.54933   0.59506
+     Eigenvalues ---    1.116081000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.57168028D-04 EMin= 2.21242138D-03
+ Quartic linear search produced a step of  0.21902.
+ Iteration  1 RMS(Cart)=  0.03529855 RMS(Int)=  0.00077704
+ Iteration  2 RMS(Cart)=  0.00080509 RMS(Int)=  0.00007047
+ Iteration  3 RMS(Cart)=  0.00000050 RMS(Int)=  0.00007047
+ Iteration  1 RMS(Cart)=  0.00000947 RMS(Int)=  0.00000826
+ Iteration  2 RMS(Cart)=  0.00000541 RMS(Int)=  0.00000922
+ Iteration  3 RMS(Cart)=  0.00000309 RMS(Int)=  0.00001047
+ Iteration  4 RMS(Cart)=  0.00000177 RMS(Int)=  0.00001133
+ Iteration  5 RMS(Cart)=  0.00000101 RMS(Int)=  0.00001187
+ Iteration  6 RMS(Cart)=  0.00000058 RMS(Int)=  0.00001219
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84694   0.00447   0.00057   0.01058   0.01114   2.85808
+    R2        2.24305   0.00351   0.00013   0.00268   0.00281   2.24586
+    R3        2.50753   0.00336   0.00077   0.00641   0.00718   2.51471
+    R4        2.87980   0.00248  -0.00130   0.00784   0.00654   2.88634
+    R5        2.02805   0.00842  -0.00087   0.01477   0.01391   2.04195
+    R6        2.05492  -0.00099  -0.00031  -0.00347  -0.00378   2.05114
+    R7        2.04781  -0.00032   0.00029  -0.00050  -0.00021   2.04760
+    R8        2.05003  -0.00051  -0.00023  -0.00168  -0.00191   2.04812
+    R9        2.04427   0.00115   0.00039   0.00278   0.00317   2.04744
+   R10        1.79706   0.00193   0.00053   0.00330   0.00384   1.80090
+    A1        2.16569  -0.00095   0.00097  -0.00337  -0.00244   2.16326
+    A2        1.98271   0.00351  -0.00057   0.00891   0.00831   1.99101
+    A3        2.13477  -0.00256  -0.00040  -0.00546  -0.00590   2.12887
+    A4        2.01265   0.00433  -0.00322   0.01691   0.01361   2.02626
+    A5        1.83966  -0.00014   0.00173   0.01038   0.01201   1.85168
+    A6        1.86858  -0.00258   0.00065  -0.02259  -0.02190   1.84668
+    A7        1.94812  -0.00180   0.00067  -0.00161  -0.00114   1.94698
+    A8        1.93891  -0.00082  -0.00023  -0.00549  -0.00566   1.93325
+    A9        1.84532   0.00076   0.00081   0.00124   0.00211   1.84743
+   A10        1.93945   0.00087  -0.00114   0.00488   0.00359   1.94303
+   A11        1.93289  -0.00204  -0.00117  -0.01368  -0.01483   1.91806
+   A12        1.92491   0.00296   0.00234   0.02252   0.02480   1.94971
+   A13        1.89648  -0.00035   0.00028  -0.00995  -0.00974   1.88675
+   A14        1.87611  -0.00084  -0.00066   0.00209   0.00121   1.87732
+   A15        1.89237  -0.00064   0.00037  -0.00607  -0.00559   1.88678
+   A16        1.88094   0.00076   0.00138   0.00179   0.00317   1.88411
+    D1       -2.96137  -0.00045  -0.00004  -0.01612  -0.01621  -2.97758
+    D2       -0.80448  -0.00007   0.00005   0.00052   0.00065  -0.80383
+    D3        1.15471  -0.00036   0.00199  -0.00304  -0.00107   1.15364
+    D4        0.17453   0.00050   0.00000   0.00000   0.00000   0.17453
+    D5        2.33142   0.00088   0.00009   0.01664   0.01686   2.34828
+    D6       -1.99258   0.00058   0.00204   0.01308   0.01514  -1.97744
+    D7       -3.13555  -0.00066   0.00086  -0.01631  -0.01545   3.13218
+    D8        0.00046   0.00027   0.00091  -0.00050   0.00042   0.00088
+    D9        0.93393   0.00194   0.06102   0.01451   0.07557   1.00950
+   D10        3.04354   0.00070   0.05981  -0.00405   0.05579   3.09934
+   D11       -1.14481   0.00051   0.06105  -0.00580   0.05515  -1.08966
+   D12       -1.16459   0.00035   0.06056  -0.01044   0.05017  -1.11442
+   D13        0.94502  -0.00089   0.05935  -0.02900   0.03040   0.97542
+   D14        3.03985  -0.00107   0.06059  -0.03075   0.02975   3.06961
+   D15        3.06371   0.00108   0.05926  -0.00738   0.05193   3.11563
+   D16       -1.10986  -0.00015   0.05805  -0.02595   0.03215  -1.07771
+   D17        0.98497  -0.00034   0.05929  -0.02770   0.03151   1.01648
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.008424     0.000450     NO
+ RMS     Force            0.002192     0.000300     NO
+ Maximum Displacement     0.120194     0.001800     NO
+ RMS     Displacement     0.035408     0.001200     NO
+ Predicted change in Energy=-4.013401D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042888   -0.099569    0.025060
+      2          6           0       -1.462035   -0.090627   -0.125192
+      3          6           0       -2.135252    1.279009   -0.063700
+      4          8           0        0.722568   -1.056874   -0.159421
+      5          8           0        0.558001    1.068774    0.399852
+      6          1           0       -1.673014   -0.595175   -1.057135
+      7          1           0       -1.841094   -0.741227    0.656578
+      8          1           0       -1.744678    1.944612   -0.824288
+      9          1           0       -3.201889    1.173270   -0.224210
+     10          1           0       -1.985076    1.756627    0.897140
+     11          1           0        1.502082    0.962880    0.475317
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.512431   0.000000
+     3  C    2.579273   1.527385   0.000000
+     4  O    1.188458   2.388995   3.692242   0.000000
+     5  O    1.330727   2.387556   2.740929   2.204144   0.000000
+     6  H    2.088322   1.080555   2.170978   2.599591   3.141491
+     7  H    2.088044   1.085417   2.164875   2.708847   3.016234
+     8  H    2.845252   2.170442   1.083545   3.941861   2.750989
+     9  H    3.494400   2.152750   1.083817   4.514323   3.812761
+    10  H    2.884202   2.175105   1.083459   4.045176   2.680984
+    11  H    1.860316   3.202573   3.690620   2.256090   0.952994
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.728118   0.000000
+     8  H    2.551445   3.068548   0.000000
+     9  H    2.481657   2.508555   1.754573   0.000000
+    10  H    3.073686   2.513538   1.748269   1.754528   0.000000
+    11  H    3.854501   3.756815   3.632385   4.760351   3.601144
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654136   -0.101143   -0.006117
+      2          6           0        0.704942   -0.760778   -0.078472
+      3          6           0        1.910290    0.166859    0.061286
+      4          8           0       -1.679040   -0.698798    0.063259
+      5          8           0       -0.614649    1.228586   -0.039263
+      6          1           0        0.705552   -1.529585    0.680826
+      7          1           0        0.729705   -1.283352   -1.029489
+      8          1           0        1.881045    0.712792    0.996793
+      9          1           0        2.826109   -0.412266    0.037821
+     10          1           0        1.951290    0.894297   -0.740609
+     11          1           0       -1.510766    1.550187    0.002504
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0060707           3.9602192           2.9463244
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0312141361 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.56D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999985   -0.004281   -0.001266   -0.003327 Ang=  -0.64 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522900.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843766696     A.U. after   12 cycles
+            NFock= 12  Conv=0.34D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000480780    0.000847756   -0.000355459
+      2        6           0.001602537    0.002189549    0.003035181
+      3        6           0.000583730    0.000257173   -0.000226250
+      4        8          -0.000182423   -0.000235055   -0.000067361
+      5        8          -0.000273455   -0.000498189    0.000155681
+      6        1          -0.000599004   -0.000797024   -0.002318872
+      7        1          -0.000490838   -0.000250116    0.000475614
+      8        1          -0.000257349   -0.000068232   -0.000447385
+      9        1          -0.000517556   -0.000358144   -0.000118080
+     10        1           0.000280899   -0.000771985   -0.000073363
+     11        1          -0.000627321   -0.000315733   -0.000059706
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003035181 RMS     0.000909681
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002489066 RMS     0.000571028
+ Search for a local minimum.
+ Step number  15 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points   14   15
+ DE= -4.01D-04 DEPred=-4.01D-04 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 1.56D-01 DXNew= 2.7941D+00 4.6799D-01
+ Trust test= 1.00D+00 RLast= 1.56D-01 DXMaxT set to 1.66D+00
+ ITU=  1  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00214   0.01767   0.02255   0.04508   0.05962
+     Eigenvalues ---    0.06521   0.06762   0.10585   0.13525   0.16020
+     Eigenvalues ---    0.16555   0.16810   0.18705   0.21624   0.26366
+     Eigenvalues ---    0.29723   0.39470   0.41303   0.44269   0.46410
+     Eigenvalues ---    0.47829   0.47975   0.48842   0.55954   0.58169
+     Eigenvalues ---    1.117651000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.22261200D-05 EMin= 2.14301259D-03
+ Quartic linear search produced a step of  0.05947.
+ Iteration  1 RMS(Cart)=  0.02154620 RMS(Int)=  0.00037221
+ Iteration  2 RMS(Cart)=  0.00038390 RMS(Int)=  0.00000469
+ Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000469
+ Iteration  1 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000074
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85808  -0.00063   0.00066  -0.00250  -0.00184   2.85625
+    R2        2.24586   0.00010   0.00017  -0.00003   0.00014   2.24600
+    R3        2.51471  -0.00104   0.00043  -0.00256  -0.00213   2.51258
+    R4        2.88634  -0.00092   0.00039  -0.00301  -0.00262   2.88372
+    R5        2.04195   0.00249   0.00083   0.00491   0.00574   2.04769
+    R6        2.05114   0.00066  -0.00022   0.00082   0.00059   2.05174
+    R7        2.04760   0.00018  -0.00001   0.00077   0.00076   2.04836
+    R8        2.04812   0.00056  -0.00011   0.00128   0.00116   2.04928
+    R9        2.04744  -0.00037   0.00019  -0.00088  -0.00069   2.04675
+   R10        1.80090  -0.00059   0.00023  -0.00131  -0.00109   1.79981
+    A1        2.16326  -0.00024  -0.00014  -0.00035  -0.00050   2.16276
+    A2        1.99101  -0.00018   0.00049  -0.00160  -0.00111   1.98990
+    A3        2.12887   0.00041  -0.00035   0.00196   0.00160   2.13047
+    A4        2.02626   0.00081   0.00081   0.00242   0.00322   2.02948
+    A5        1.85168  -0.00004   0.00071   0.00040   0.00111   1.85279
+    A6        1.84668  -0.00014  -0.00130   0.00275   0.00145   1.84813
+    A7        1.94698  -0.00066  -0.00007  -0.00424  -0.00433   1.94265
+    A8        1.93325  -0.00022  -0.00034  -0.00260  -0.00293   1.93032
+    A9        1.84743   0.00024   0.00013   0.00167   0.00179   1.84923
+   A10        1.94303   0.00024   0.00021   0.00163   0.00184   1.94488
+   A11        1.91806  -0.00034  -0.00088  -0.00276  -0.00365   1.91442
+   A12        1.94971  -0.00094   0.00147  -0.00731  -0.00584   1.94386
+   A13        1.88675   0.00002  -0.00058   0.00045  -0.00013   1.88662
+   A14        1.87732   0.00055   0.00007   0.00511   0.00517   1.88250
+   A15        1.88678   0.00053  -0.00033   0.00329   0.00295   1.88973
+   A16        1.88411  -0.00067   0.00019  -0.00440  -0.00421   1.87990
+    D1       -2.97758   0.00017  -0.00096  -0.00010  -0.00107  -2.97865
+    D2       -0.80383  -0.00017   0.00004  -0.00368  -0.00364  -0.80747
+    D3        1.15364   0.00003  -0.00006  -0.00046  -0.00053   1.15311
+    D4        0.17453   0.00044   0.00000   0.00000  -0.00000   0.17453
+    D5        2.34828   0.00010   0.00100  -0.00358  -0.00257   2.34571
+    D6       -1.97744   0.00030   0.00090  -0.00036   0.00054  -1.97690
+    D7        3.13218  -0.00021  -0.00092  -0.00431  -0.00523   3.12696
+    D8        0.00088   0.00006   0.00002  -0.00419  -0.00417  -0.00329
+    D9        1.00950   0.00010   0.00449   0.04234   0.04684   1.05633
+   D10        3.09934   0.00006   0.00332   0.04214   0.04546  -3.13839
+   D11       -1.08966  -0.00011   0.00328   0.03970   0.04298  -1.04668
+   D12       -1.11442   0.00008   0.00298   0.04343   0.04642  -1.06801
+   D13        0.97542   0.00004   0.00181   0.04323   0.04504   1.02046
+   D14        3.06961  -0.00013   0.00177   0.04079   0.04256   3.11217
+   D15        3.11563   0.00034   0.00309   0.04571   0.04879  -3.11876
+   D16       -1.07771   0.00029   0.00191   0.04551   0.04741  -1.03029
+   D17        1.01648   0.00012   0.00187   0.04306   0.04494   1.06141
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002489     0.000450     NO
+ RMS     Force            0.000568     0.000300     NO
+ Maximum Displacement     0.068358     0.001800     NO
+ RMS     Displacement     0.021552     0.001200     NO
+ Predicted change in Energy=-4.169133D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043950   -0.098465    0.027718
+      2          6           0       -1.459190   -0.086917   -0.130233
+      3          6           0       -2.134799    1.279889   -0.066471
+      4          8           0        0.722848   -1.056389   -0.156901
+      5          8           0        0.556752    1.067036    0.410439
+      6          1           0       -1.667532   -0.585662   -1.069390
+      7          1           0       -1.844746   -0.740210    0.646534
+      8          1           0       -1.776022    1.936058   -0.851109
+      9          1           0       -3.206137    1.163895   -0.188037
+     10          1           0       -1.951553    1.766890    0.883446
+     11          1           0        1.498928    0.955576    0.494004
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511460   0.000000
+     3  C    2.579860   1.525999   0.000000
+     4  O    1.188530   2.387860   3.692224   0.000000
+     5  O    1.329600   2.384944   2.741751   2.204177   0.000000
+     6  H    2.090496   1.083590   2.168978   2.601563   3.141456
+     7  H    2.088526   1.085732   2.161784   2.708877   3.014809
+     8  H    2.867738   2.170823   1.083945   3.959926   2.790796
+     9  H    3.493303   2.149348   1.084434   4.513042   3.811415
+    10  H    2.862490   2.169462   1.083093   4.025623   2.646720
+    11  H    1.856176   3.197957   3.690974   2.252550   0.952419
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731960   0.000000
+     8  H    2.533474   3.067584   0.000000
+     9  H    2.490991   2.485058   1.755315   0.000000
+    10  H    3.070624   2.520533   1.751602   1.756604   0.000000
+    11  H    3.853061   3.752215   3.673687   4.758804   3.565911
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654474   -0.100438   -0.005558
+      2          6           0        0.704646   -0.757706   -0.078377
+      3          6           0        1.910638    0.166867    0.060978
+      4          8           0       -1.678350   -0.700129    0.062661
+      5          8           0       -0.615419    1.228187   -0.038194
+      6          1           0        0.708537   -1.527544    0.684185
+      7          1           0        0.731670   -1.280013   -1.029839
+      8          1           0        1.909204    0.678444    1.016605
+      9          1           0        2.824903   -0.412015   -0.009807
+     10          1           0        1.923647    0.918908   -0.718353
+     11          1           0       -1.512673    1.545423   -0.000785
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0199113           3.9599308           2.9476511
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0842017603 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001844   -0.000660   -0.000247 Ang=  -0.23 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522915.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843798147     A.U. after   11 cycles
+            NFock= 11  Conv=0.35D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000522547    0.000196857   -0.000720758
+      2        6           0.000359579    0.000432807    0.000482792
+      3        6           0.000245484    0.000142923   -0.000012988
+      4        8           0.000104353   -0.000009364    0.000037300
+      5        8           0.000185693   -0.000328946    0.000338577
+      6        1          -0.000071642   -0.000359726   -0.000221881
+      7        1          -0.000127934   -0.000324383    0.000228764
+      8        1          -0.000037120   -0.000022269    0.000081881
+      9        1          -0.000116606    0.000084799   -0.000051980
+     10        1          -0.000251212   -0.000000112   -0.000199521
+     11        1           0.000231952    0.000187413    0.000037812
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000720758 RMS     0.000264838
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000407974 RMS     0.000184436
+ Search for a local minimum.
+ Step number  16 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points   14   15   16
+ DE= -3.15D-05 DEPred=-4.17D-05 R= 7.54D-01
+ TightC=F SS=  1.41D+00  RLast= 1.38D-01 DXNew= 2.7941D+00 4.1374D-01
+ Trust test= 7.54D-01 RLast= 1.38D-01 DXMaxT set to 1.66D+00
+ ITU=  1  1  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+     Eigenvalues ---    0.00285   0.01775   0.02254   0.04466   0.05897
+     Eigenvalues ---    0.06391   0.06798   0.10708   0.13551   0.16421
+     Eigenvalues ---    0.16522   0.16799   0.18875   0.21104   0.26234
+     Eigenvalues ---    0.29455   0.37048   0.41102   0.44720   0.46483
+     Eigenvalues ---    0.47324   0.47907   0.49190   0.56268   0.56588
+     Eigenvalues ---    1.117501000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    16   15
+ RFO step:  Lambda=-9.51991939D-06.
+ DidBck=T Rises=F RFO-DIIS coefs:    0.68992    0.31008
+ Iteration  1 RMS(Cart)=  0.00685735 RMS(Int)=  0.00003628
+ Iteration  2 RMS(Cart)=  0.00003750 RMS(Int)=  0.00000153
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000153
+ Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000037
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85625  -0.00003   0.00057  -0.00090  -0.00033   2.85592
+    R2        2.24600   0.00006  -0.00004   0.00020   0.00015   2.24615
+    R3        2.51258   0.00015   0.00066  -0.00052   0.00014   2.51272
+    R4        2.88372   0.00025   0.00081  -0.00012   0.00070   2.88442
+    R5        2.04769   0.00037  -0.00178   0.00277   0.00100   2.04868
+    R6        2.05174   0.00040  -0.00018   0.00071   0.00053   2.05226
+    R7        2.04836  -0.00009  -0.00023  -0.00000  -0.00024   2.04812
+    R8        2.04928   0.00011  -0.00036   0.00055   0.00019   2.04947
+    R9        2.04675  -0.00022   0.00021  -0.00054  -0.00033   2.04642
+   R10        1.79981   0.00021   0.00034  -0.00007   0.00026   1.80008
+    A1        2.16276  -0.00010   0.00016  -0.00062  -0.00046   2.16229
+    A2        1.98990   0.00041   0.00035   0.00068   0.00102   1.99092
+    A3        2.13047  -0.00031  -0.00050  -0.00007  -0.00056   2.12990
+    A4        2.02948   0.00028  -0.00100   0.00260   0.00160   2.03109
+    A5        1.85279  -0.00018  -0.00034  -0.00032  -0.00067   1.85212
+    A6        1.84813  -0.00008  -0.00045  -0.00026  -0.00071   1.84742
+    A7        1.94265  -0.00007   0.00134  -0.00080   0.00055   1.94320
+    A8        1.93032   0.00008   0.00091  -0.00077   0.00014   1.93046
+    A9        1.84923  -0.00006  -0.00056  -0.00068  -0.00123   1.84800
+   A10        1.94488  -0.00002  -0.00057   0.00072   0.00015   1.94502
+   A11        1.91442   0.00006   0.00113  -0.00117  -0.00003   1.91438
+   A12        1.94386   0.00026   0.00181  -0.00037   0.00144   1.94530
+   A13        1.88662  -0.00007   0.00004  -0.00077  -0.00073   1.88589
+   A14        1.88250  -0.00009  -0.00160   0.00165   0.00004   1.88254
+   A15        1.88973  -0.00017  -0.00091  -0.00005  -0.00096   1.88877
+   A16        1.87990   0.00038   0.00131   0.00028   0.00159   1.88149
+    D1       -2.97865   0.00012   0.00033  -0.00075  -0.00042  -2.97907
+    D2       -0.80747   0.00007   0.00113  -0.00026   0.00087  -0.80660
+    D3        1.15311  -0.00011   0.00016  -0.00127  -0.00111   1.15200
+    D4        0.17453   0.00032   0.00000   0.00000   0.00000   0.17453
+    D5        2.34571   0.00028   0.00080   0.00049   0.00129   2.34700
+    D6       -1.97690   0.00009  -0.00017  -0.00052  -0.00069  -1.97758
+    D7        3.12696  -0.00006   0.00162  -0.00053   0.00109   3.12805
+    D8       -0.00329   0.00013   0.00129   0.00021   0.00150  -0.00179
+    D9        1.05633  -0.00009  -0.01452   0.00102  -0.01350   1.04283
+   D10       -3.13839  -0.00014  -0.01410  -0.00025  -0.01435   3.13045
+   D11       -1.04668  -0.00014  -0.01333  -0.00132  -0.01465  -1.06133
+   D12       -1.06801   0.00000  -0.01439   0.00012  -0.01427  -1.08228
+   D13        1.02046  -0.00005  -0.01397  -0.00115  -0.01511   1.00535
+   D14        3.11217  -0.00006  -0.01320  -0.00222  -0.01542   3.09675
+   D15       -3.11876   0.00007  -0.01513   0.00196  -0.01317  -3.13193
+   D16       -1.03029   0.00002  -0.01470   0.00068  -0.01402  -1.04431
+   D17        1.06141   0.00001  -0.01393  -0.00038  -0.01432   1.04710
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000409     0.000450     YES
+ RMS     Force            0.000171     0.000300     YES
+ Maximum Displacement     0.024697     0.001800     NO
+ RMS     Displacement     0.006857     0.001200     NO
+ Predicted change in Energy=-4.770211D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.044359   -0.098531    0.027009
+      2          6           0       -1.458878   -0.086290   -0.128279
+      3          6           0       -2.135873    1.280296   -0.065659
+      4          8           0        0.721896   -1.057610   -0.157136
+      5          8           0        0.559829    1.066737    0.407100
+      6          1           0       -1.668656   -0.587812   -1.066244
+      7          1           0       -1.842791   -0.739062    0.650126
+      8          1           0       -1.769320    1.940042   -0.843500
+      9          1           0       -3.205825    1.164455   -0.199810
+     10          1           0       -1.964622    1.763897    0.888029
+     11          1           0        1.502383    0.955578    0.488364
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511286   0.000000
+     3  C    2.581310   1.526368   0.000000
+     4  O    1.188612   2.387482   3.693374   0.000000
+     5  O    1.329673   2.385641   2.745163   2.203969   0.000000
+     6  H    2.090220   1.084117   2.170090   2.600370   3.142359
+     7  H    2.088035   1.086010   2.162418   2.707538   3.015387
+     8  H    2.864088   2.171160   1.083819   3.957672   2.784169
+     9  H    3.494320   2.149721   1.084533   4.512913   3.815500
+    10  H    2.871584   2.170679   1.082920   4.033689   2.662739
+    11  H    1.857372   3.199189   3.694495   2.253610   0.952559
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731799   0.000000
+     8  H    2.539645   3.068211   0.000000
+     9  H    2.486772   2.490709   1.754827   0.000000
+    10  H    3.072021   2.517190   1.751389   1.755935   0.000000
+    11  H    3.854134   3.753421   3.667025   4.762818   3.582351
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654493   -0.100449   -0.005447
+      2          6           0        0.704979   -0.756591   -0.078233
+      3          6           0        1.912045    0.167245    0.060756
+      4          8           0       -1.677715   -0.701450    0.062467
+      5          8           0       -0.617829    1.228315   -0.038161
+      6          1           0        0.708348   -1.527412    0.684088
+      7          1           0        0.731392   -1.279469   -1.029715
+      8          1           0        1.904253    0.689112    1.010628
+      9          1           0        2.825683   -0.414384    0.004308
+     10          1           0        1.934718    0.910570   -0.726435
+     11          1           0       -1.515232    1.545433    0.000226
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0171911           3.9563113           2.9453430
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0439672224 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000498    0.000153   -0.000244 Ang=   0.07 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522915.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843802829     A.U. after    9 cycles
+            NFock=  9  Conv=0.90D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000029211    0.000167548   -0.000567859
+      2        6           0.000057675    0.000174986    0.000420208
+      3        6           0.000173520   -0.000044414   -0.000262554
+      4        8          -0.000032638    0.000025979   -0.000009251
+      5        8          -0.000046694   -0.000109770    0.000310107
+      6        1          -0.000002545   -0.000037805    0.000024636
+      7        1          -0.000122038   -0.000163959    0.000117524
+      8        1           0.000010526   -0.000003980    0.000013999
+      9        1          -0.000060093   -0.000002902    0.000005268
+     10        1          -0.000006434   -0.000014990   -0.000050991
+     11        1          -0.000000490    0.000009307   -0.000001089
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000567859 RMS     0.000159517
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000325435 RMS     0.000090161
+ Search for a local minimum.
+ Step number  17 out of a maximum of   53 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points   14   15   16   17
+ DE= -4.68D-06 DEPred=-4.77D-06 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 4.32D-02 DXNew= 2.7941D+00 1.2974D-01
+ Trust test= 9.82D-01 RLast= 4.32D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  1  1  1  0 -1  1  0  1  1  0  1  1  1 -1  0
+     Eigenvalues ---    0.00294   0.01773   0.02251   0.04521   0.05723
+     Eigenvalues ---    0.06502   0.06800   0.10690   0.13487   0.16298
+     Eigenvalues ---    0.16550   0.16768   0.18746   0.21739   0.26087
+     Eigenvalues ---    0.29121   0.39090   0.41114   0.45016   0.46203
+     Eigenvalues ---    0.46940   0.47920   0.49382   0.54164   0.56105
+     Eigenvalues ---    1.118061000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    17   16   15
+ RFO step:  Lambda=-2.97332721D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.96404    0.03078    0.00518
+ Iteration  1 RMS(Cart)=  0.00039039 RMS(Int)=  0.00000008
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000004
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85592  -0.00008   0.00002  -0.00023  -0.00020   2.85571
+    R2        2.24615  -0.00004  -0.00001   0.00001  -0.00000   2.24615
+    R3        2.51272  -0.00002   0.00001  -0.00005  -0.00004   2.51268
+    R4        2.88442  -0.00012  -0.00001  -0.00026  -0.00028   2.88414
+    R5        2.04868  -0.00000  -0.00007   0.00006  -0.00001   2.04868
+    R6        2.05226   0.00023  -0.00002   0.00043   0.00041   2.05267
+    R7        2.04812  -0.00001   0.00000  -0.00002  -0.00002   2.04810
+    R8        2.04947   0.00006  -0.00001   0.00014   0.00013   2.04960
+    R9        2.04642  -0.00005   0.00002  -0.00014  -0.00013   2.04630
+   R10        1.80008  -0.00000  -0.00000   0.00000  -0.00000   1.80007
+    A1        2.16229  -0.00001   0.00002  -0.00003  -0.00001   2.16228
+    A2        1.99092  -0.00001  -0.00003   0.00003  -0.00000   1.99092
+    A3        2.12990   0.00002   0.00001   0.00000   0.00001   2.12992
+    A4        2.03109  -0.00010  -0.00007  -0.00025  -0.00033   2.03076
+    A5        1.85212   0.00002   0.00002  -0.00007  -0.00005   1.85206
+    A6        1.84742   0.00006   0.00002   0.00044   0.00046   1.84787
+    A7        1.94320  -0.00008   0.00000   0.00022   0.00022   1.94342
+    A8        1.93046   0.00014   0.00001   0.00013   0.00014   1.93060
+    A9        1.84800  -0.00004   0.00003  -0.00050  -0.00046   1.84753
+   A10        1.94502  -0.00001  -0.00001  -0.00008  -0.00009   1.94493
+   A11        1.91438   0.00001   0.00002   0.00009   0.00011   1.91450
+   A12        1.94530   0.00001  -0.00002   0.00007   0.00005   1.94535
+   A13        1.88589   0.00001   0.00003   0.00005   0.00008   1.88597
+   A14        1.88254  -0.00001  -0.00003  -0.00005  -0.00008   1.88246
+   A15        1.88877  -0.00001   0.00002  -0.00009  -0.00007   1.88870
+   A16        1.88149   0.00002  -0.00004   0.00020   0.00017   1.88165
+    D1       -2.97907   0.00014   0.00002   0.00028   0.00030  -2.97877
+    D2       -0.80660  -0.00001  -0.00001   0.00033   0.00032  -0.80628
+    D3        1.15200  -0.00002   0.00004  -0.00007  -0.00003   1.15198
+    D4        0.17453   0.00033  -0.00000   0.00000   0.00000   0.17453
+    D5        2.34700   0.00018  -0.00003   0.00006   0.00002   2.34702
+    D6       -1.97758   0.00016   0.00002  -0.00035  -0.00033  -1.97791
+    D7        3.12805  -0.00009  -0.00001   0.00035   0.00034   3.12839
+    D8       -0.00179   0.00009  -0.00003   0.00008   0.00005  -0.00174
+    D9        1.04283  -0.00008   0.00024  -0.00024   0.00000   1.04283
+   D10        3.13045  -0.00007   0.00028  -0.00016   0.00012   3.13057
+   D11       -1.06133  -0.00007   0.00030  -0.00017   0.00014  -1.06119
+   D12       -1.08228   0.00003   0.00027  -0.00013   0.00014  -1.08213
+   D13        1.00535   0.00004   0.00031  -0.00005   0.00026   1.00561
+   D14        3.09675   0.00004   0.00033  -0.00006   0.00028   3.09703
+   D15       -3.13193   0.00004   0.00022   0.00027   0.00049  -3.13144
+   D16       -1.04431   0.00005   0.00026   0.00035   0.00061  -1.04370
+   D17        1.04710   0.00005   0.00028   0.00034   0.00062   1.04772
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000226     0.000450     YES
+ RMS     Force            0.000049     0.000300     YES
+ Maximum Displacement     0.001030     0.001800     YES
+ RMS     Displacement     0.000390     0.001200     YES
+ Predicted change in Energy=-1.492038D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5113         -DE/DX =   -0.0001              !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3297         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5264         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0841         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0002              !
+ ! R7    R(3,8)                  1.0838         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0829         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.8903         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              114.0715         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0345         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.3727         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.1184         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              105.8493         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.3371         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              110.6069         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              105.8823         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4416         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.686          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4577         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0533         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8615         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2187         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8012         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -170.688          -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)            -46.2148         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             66.005          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)              9.9999         -DE/DX =    0.0003              !
+ ! D5    D(5,1,2,6)            134.4731         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)           -113.3072         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           179.2241         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.1023         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             59.7497         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            179.3616         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -60.8097         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -62.0098         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             57.6021         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           177.4308         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.4464         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.8344         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.9942         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02299818 RMS(Int)=  0.02012289
+ Iteration  2 RMS(Cart)=  0.00054305 RMS(Int)=  0.02011896
+ Iteration  3 RMS(Cart)=  0.00000137 RMS(Int)=  0.02011896
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011896
+ Iteration  1 RMS(Cart)=  0.01316525 RMS(Int)=  0.01149594
+ Iteration  2 RMS(Cart)=  0.00753516 RMS(Int)=  0.01282619
+ Iteration  3 RMS(Cart)=  0.00430996 RMS(Int)=  0.01456238
+ Iteration  4 RMS(Cart)=  0.00246441 RMS(Int)=  0.01577121
+ Iteration  5 RMS(Cart)=  0.00140889 RMS(Int)=  0.01651630
+ Iteration  6 RMS(Cart)=  0.00080538 RMS(Int)=  0.01695733
+ Iteration  7 RMS(Cart)=  0.00046036 RMS(Int)=  0.01721393
+ Iteration  8 RMS(Cart)=  0.00026314 RMS(Int)=  0.01736201
+ Iteration  9 RMS(Cart)=  0.00015041 RMS(Int)=  0.01744709
+ Iteration 10 RMS(Cart)=  0.00008597 RMS(Int)=  0.01749586
+ Iteration 11 RMS(Cart)=  0.00004914 RMS(Int)=  0.01752379
+ Iteration 12 RMS(Cart)=  0.00002809 RMS(Int)=  0.01753976
+ Iteration 13 RMS(Cart)=  0.00001605 RMS(Int)=  0.01754890
+ Iteration 14 RMS(Cart)=  0.00000918 RMS(Int)=  0.01755412
+ Iteration 15 RMS(Cart)=  0.00000524 RMS(Int)=  0.01755711
+ Iteration 16 RMS(Cart)=  0.00000300 RMS(Int)=  0.01755882
+ Iteration 17 RMS(Cart)=  0.00000171 RMS(Int)=  0.01755979
+ Iteration 18 RMS(Cart)=  0.00000098 RMS(Int)=  0.01756035
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.049135   -0.082589   -0.011584
+      2          6           0       -1.459734   -0.084895   -0.097689
+      3          6           0       -2.139148    1.281745   -0.082115
+      4          8           0        0.728004   -1.031172   -0.240298
+      5          8           0        0.559841    1.043303    0.479082
+      6          1           0       -1.709384   -0.564872   -1.037253
+      7          1           0       -1.797784   -0.761988    0.681670
+      8          1           0       -1.787416    1.908308   -0.893634
+      9          1           0       -3.210999    1.158233   -0.192981
+     10          1           0       -1.953096    1.806152    0.846955
+     11          1           0        1.503079    0.929476    0.547847
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511326   0.000000
+     3  C    2.579722   1.526287   0.000000
+     4  O    1.188689   2.387881   3.687163   0.000000
+     5  O    1.330115   2.384152   2.767010   2.202097   0.000000
+     6  H    2.092124   1.084197   2.122964   2.606422   3.167788
+     7  H    2.086455   1.086340   2.208335   2.702238   2.976325
+     8  H    2.848614   2.171120   1.083909   3.923611   2.853454
+     9  H    3.492996   2.149739   1.084625   4.506826   3.831986
+    10  H    2.883290   2.170673   1.082955   4.052262   2.651815
+    11  H    1.857738   3.197487   3.713053   2.250789   0.952566
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.732445   0.000000
+     8  H    2.478575   3.100350   0.000000
+     9  H    2.436541   2.539575   1.755026   0.000000
+    10  H    3.038320   2.578136   1.751439   1.756015   0.000000
+    11  H    3.881434   3.711421   3.723350   4.777414   3.578152
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.650282   -0.101671    0.020020
+      2          6           0        0.710536   -0.738946   -0.141717
+      3          6           0        1.914066    0.169292    0.095290
+      4          8           0       -1.665357   -0.715525    0.096102
+      5          8           0       -0.638266    1.225560   -0.066700
+      6          1           0        0.757638   -1.542490    0.584631
+      7          1           0        0.696646   -1.218828   -1.116219
+      8          1           0        1.894774    0.601255    1.089219
+      9          1           0        2.829543   -0.403720   -0.004558
+     10          1           0        1.943834    0.982230   -0.619578
+     11          1           0       -1.539371    1.529217   -0.010267
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9752672           3.9427660           2.9494983
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9739004385 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999964   -0.007613   -0.000886   -0.003675 Ang=  -0.97 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522901.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842593987     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000783631   -0.005265746    0.015236626
+      2        6           0.001237560    0.002137609   -0.016219272
+      3        6          -0.000765398   -0.000225405    0.008855203
+      4        8           0.000303223    0.001591733   -0.006004096
+      5        8          -0.000113550    0.002051465   -0.004180204
+      6        1           0.002138014   -0.004987270    0.001033389
+      7        1          -0.002017026    0.004616374    0.001711530
+      8        1           0.000639350   -0.001058367   -0.000269992
+      9        1           0.000043761    0.000139772   -0.000063584
+     10        1          -0.000618391    0.001044767   -0.000181803
+     11        1          -0.000063911   -0.000044931    0.000082202
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016219272 RMS     0.004706706
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006290130 RMS     0.002157215
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00294   0.01773   0.02255   0.04556   0.05714
+     Eigenvalues ---    0.06513   0.06800   0.10682   0.13512   0.16302
+     Eigenvalues ---    0.16544   0.16771   0.18726   0.21615   0.26043
+     Eigenvalues ---    0.29089   0.39103   0.41085   0.44992   0.46205
+     Eigenvalues ---    0.46940   0.47919   0.49350   0.54169   0.56094
+     Eigenvalues ---    1.118031000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.51539434D-03 EMin= 2.94317750D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03613614 RMS(Int)=  0.00138721
+ Iteration  2 RMS(Cart)=  0.00158394 RMS(Int)=  0.00047079
+ Iteration  3 RMS(Cart)=  0.00000189 RMS(Int)=  0.00047079
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00047079
+ Iteration  1 RMS(Cart)=  0.00000465 RMS(Int)=  0.00000400
+ Iteration  2 RMS(Cart)=  0.00000266 RMS(Int)=  0.00000447
+ Iteration  3 RMS(Cart)=  0.00000152 RMS(Int)=  0.00000507
+ Iteration  4 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000549
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85599  -0.00037   0.00000  -0.00187  -0.00187   2.85412
+    R2        2.24630   0.00006   0.00000  -0.00020  -0.00020   2.24609
+    R3        2.51355   0.00012   0.00000  -0.00019  -0.00019   2.51336
+    R4        2.88426   0.00031   0.00000   0.00107   0.00107   2.88533
+    R5        2.04883   0.00082   0.00000   0.00016   0.00016   2.04899
+    R6        2.05288  -0.00102   0.00000   0.00072   0.00072   2.05361
+    R7        2.04829  -0.00020   0.00000  -0.00048  -0.00048   2.04781
+    R8        2.04964  -0.00005   0.00000   0.00057   0.00057   2.05021
+    R9        2.04649   0.00024   0.00000  -0.00010  -0.00010   2.04639
+   R10        1.80009  -0.00005   0.00000   0.00043   0.00043   1.80052
+    A1        2.16277   0.00027   0.00000   0.00363   0.00266   2.16543
+    A2        1.98848  -0.00056   0.00000   0.00029  -0.00068   1.98779
+    A3        2.12607   0.00086   0.00000   0.00435   0.00338   2.12945
+    A4        2.02915  -0.00000   0.00000  -0.00123  -0.00222   2.02693
+    A5        1.85453  -0.00251   0.00000  -0.00263  -0.00350   1.85103
+    A6        1.84497   0.00256   0.00000   0.00486   0.00368   1.84866
+    A7        1.87836   0.00590   0.00000   0.06359   0.06384   1.94220
+    A8        1.99571  -0.00572   0.00000  -0.06275  -0.06261   1.93311
+    A9        1.84848  -0.00019   0.00000   0.00139   0.00246   1.85095
+   A10        1.94497  -0.00224   0.00000  -0.01383  -0.01381   1.93116
+   A11        1.91441   0.00019   0.00000   0.00686   0.00684   1.92125
+   A12        1.94536   0.00212   0.00000   0.00589   0.00587   1.95123
+   A13        1.88597   0.00057   0.00000  -0.00099  -0.00097   1.88500
+   A14        1.88246   0.00005   0.00000   0.00257   0.00258   1.88504
+   A15        1.88874  -0.00071   0.00000  -0.00046  -0.00050   1.88823
+   A16        1.88145  -0.00003   0.00000  -0.00012  -0.00012   1.88133
+    D1       -2.90713  -0.00078   0.00000   0.08063   0.08062  -2.82651
+    D2       -0.81790   0.00489   0.00000   0.15899   0.15884  -0.65906
+    D3        1.14122   0.00472   0.00000   0.16153   0.16171   1.30293
+    D4        0.34906  -0.00629   0.00000   0.00000   0.00000   0.34906
+    D5        2.43829  -0.00061   0.00000   0.07835   0.07822   2.51651
+    D6       -1.88577  -0.00078   0.00000   0.08090   0.08108  -1.80469
+    D7        3.07817   0.00258   0.00000   0.03386   0.03387   3.11204
+    D8        0.04847  -0.00275   0.00000  -0.04483  -0.04484   0.00363
+    D9        1.01005   0.00107   0.00000   0.02882   0.02873   1.03878
+   D10        3.09776   0.00049   0.00000   0.02331   0.02320   3.12096
+   D11       -1.09401   0.00108   0.00000   0.03101   0.03093  -1.06308
+   D12       -1.06626  -0.00008   0.00000  -0.01406  -0.01462  -1.08087
+   D13        1.02145  -0.00065   0.00000  -0.01957  -0.02015   1.00131
+   D14        3.11287  -0.00006   0.00000  -0.01187  -0.01241   3.10046
+   D15       -3.11441  -0.00043   0.00000  -0.02150  -0.02085  -3.13526
+   D16       -1.02670  -0.00101   0.00000  -0.02701  -0.02638  -1.05308
+   D17        1.06472  -0.00042   0.00000  -0.01931  -0.01864   1.04607
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004462     0.000450     NO
+ RMS     Force            0.001602     0.000300     NO
+ Maximum Displacement     0.136301     0.001800     NO
+ RMS     Displacement     0.036236     0.001200     NO
+ Predicted change in Energy=-1.367491D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046586   -0.086598   -0.003694
+      2          6           0       -1.459842   -0.087280   -0.112273
+      3          6           0       -2.136837    1.280975   -0.083370
+      4          8           0        0.736826   -1.003647   -0.312425
+      5          8           0        0.548868    1.031013    0.513601
+      6          1           0       -1.694467   -0.623208   -1.025179
+      7          1           0       -1.817158   -0.711108    0.702668
+      8          1           0       -1.783967    1.899235   -0.900406
+      9          1           0       -3.210701    1.167520   -0.188295
+     10          1           0       -1.941406    1.806821    0.842899
+     11          1           0        1.494597    0.927978    0.566475
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510336   0.000000
+     3  C    2.577584   1.526853   0.000000
+     4  O    1.188582   2.388544   3.678302   0.000000
+     5  O    1.330014   2.382691   2.762583   2.203971   0.000000
+     6  H    2.088695   1.084281   2.169933   2.562018   3.183841
+     7  H    2.088661   1.086723   2.165282   2.763844   2.944285
+     8  H    2.845795   2.161585   1.083656   3.889324   2.862752
+     9  H    3.495254   2.155413   1.084927   4.506922   3.826963
+    10  H    2.872954   2.175288   1.082904   4.050485   2.629026
+    11  H    1.857739   3.196898   3.705970   2.253410   0.952793
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734427   0.000000
+     8  H    2.527112   3.063469   0.000000
+     9  H    2.491194   2.503002   1.754445   0.000000
+    10  H    3.075018   2.524890   1.752838   1.755898   0.000000
+    11  H    3.887115   3.697685   3.720761   4.771466   3.557371
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651287   -0.102996   -0.007902
+      2          6           0        0.710724   -0.738618   -0.156314
+      3          6           0        1.909041    0.167187    0.117241
+      4          8           0       -1.661713   -0.715770    0.119661
+      5          8           0       -0.635774    1.225349   -0.072690
+      6          1           0        0.711967   -1.601761    0.499922
+      7          1           0        0.747780   -1.131055   -1.169026
+      8          1           0        1.873653    0.552401    1.129501
+      9          1           0        2.832020   -0.391529    0.003176
+     10          1           0        1.938562    1.010795   -0.561092
+     11          1           0       -1.534955    1.531077    0.003600
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9337813           3.9520803           2.9595608
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0290466588 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.62D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999977   -0.006665    0.001400   -0.000017 Ang=  -0.78 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843950158     A.U. after   11 cycles
+            NFock= 11  Conv=0.79D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000014229   -0.000578957    0.001479944
+      2        6          -0.000612505   -0.000687382   -0.000883543
+      3        6           0.000535225    0.000058276   -0.000524555
+      4        8          -0.000006706    0.000443792   -0.000786634
+      5        8           0.000291226    0.000074079   -0.000085414
+      6        1          -0.000139767    0.000146712    0.000716125
+      7        1          -0.000076359    0.000275581    0.000407048
+      8        1          -0.000434312    0.001177802   -0.000007662
+      9        1           0.000415381   -0.000542028   -0.000106545
+     10        1           0.000296621   -0.000454030   -0.000210766
+     11        1          -0.000283033    0.000086155    0.000002003
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001479944 RMS     0.000519713
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001919424 RMS     0.000451428
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.36D-03 DEPred=-1.37D-03 R= 9.92D-01
+ TightC=F SS=  1.41D+00  RLast= 2.94D-01 DXNew= 2.7941D+00 8.8303D-01
+ Trust test= 9.92D-01 RLast= 2.94D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00294   0.01774   0.02138   0.04460   0.05729
+     Eigenvalues ---    0.06531   0.06818   0.10681   0.13570   0.16345
+     Eigenvalues ---    0.16758   0.17322   0.18824   0.21814   0.26090
+     Eigenvalues ---    0.29121   0.39174   0.41115   0.45017   0.46203
+     Eigenvalues ---    0.46941   0.47943   0.49370   0.54181   0.56104
+     Eigenvalues ---    1.118091000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.32907024D-05 EMin= 2.94238172D-03
+ Quartic linear search produced a step of  0.08552.
+ Iteration  1 RMS(Cart)=  0.00703592 RMS(Int)=  0.00006668
+ Iteration  2 RMS(Cart)=  0.00004701 RMS(Int)=  0.00005171
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005171
+ Iteration  1 RMS(Cart)=  0.00000080 RMS(Int)=  0.00000069
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85412   0.00006  -0.00016   0.00058   0.00042   2.85455
+    R2        2.24609  -0.00014  -0.00002  -0.00020  -0.00022   2.24588
+    R3        2.51336   0.00011  -0.00002  -0.00009  -0.00010   2.51326
+    R4        2.88533  -0.00016   0.00009   0.00002   0.00011   2.88544
+    R5        2.04899  -0.00065   0.00001  -0.00226  -0.00225   2.04674
+    R6        2.05361   0.00017   0.00006   0.00073   0.00079   2.05440
+    R7        2.04781   0.00054  -0.00004   0.00109   0.00105   2.04886
+    R8        2.05021  -0.00034   0.00005  -0.00081  -0.00076   2.04945
+    R9        2.04639  -0.00035  -0.00001  -0.00098  -0.00099   2.04540
+   R10        1.80052  -0.00029   0.00004  -0.00100  -0.00096   1.79955
+    A1        2.16543   0.00010   0.00023   0.00093   0.00104   2.16647
+    A2        1.98779  -0.00015  -0.00006  -0.00048  -0.00066   1.98713
+    A3        2.12945   0.00007   0.00029  -0.00021  -0.00003   2.12942
+    A4        2.02693  -0.00043  -0.00019  -0.00146  -0.00175   2.02518
+    A5        1.85103   0.00037  -0.00030   0.00451   0.00413   1.85515
+    A6        1.84866   0.00014   0.00032  -0.00139  -0.00120   1.84746
+    A7        1.94220   0.00002   0.00546  -0.00003   0.00545   1.94765
+    A8        1.93311  -0.00005  -0.00535  -0.00221  -0.00756   1.92554
+    A9        1.85095   0.00000   0.00021   0.00093   0.00125   1.85219
+   A10        1.93116   0.00192  -0.00118   0.01478   0.01362   1.94478
+   A11        1.92125  -0.00101   0.00059  -0.00716  -0.00659   1.91466
+   A12        1.95123  -0.00081   0.00050  -0.00658  -0.00609   1.94514
+   A13        1.88500  -0.00030  -0.00008  -0.00090  -0.00097   1.88403
+   A14        1.88504  -0.00046   0.00022  -0.00209  -0.00185   1.88319
+   A15        1.88823   0.00066  -0.00004   0.00196   0.00187   1.89010
+   A16        1.88133   0.00010  -0.00001   0.00031   0.00030   1.88163
+    D1       -2.82651   0.00038   0.00690   0.00801   0.01491  -2.81160
+    D2       -0.65906   0.00041   0.01358   0.01054   0.02411  -0.63495
+    D3        1.30293   0.00063   0.01383   0.01292   0.02677   1.32970
+    D4        0.34906  -0.00012   0.00000   0.00000   0.00000   0.34906
+    D5        2.51651  -0.00009   0.00669   0.00253   0.00920   2.52571
+    D6       -1.80469   0.00013   0.00693   0.00491   0.01186  -1.79283
+    D7        3.11204   0.00025   0.00290   0.00416   0.00705   3.11909
+    D8        0.00363  -0.00024  -0.00384  -0.00369  -0.00753  -0.00389
+    D9        1.03878   0.00011   0.00246  -0.00354  -0.00109   1.03768
+   D10        3.12096   0.00031   0.00198   0.00010   0.00205   3.12301
+   D11       -1.06308  -0.00008   0.00265  -0.00660  -0.00395  -1.06703
+   D12       -1.08087  -0.00009  -0.00125  -0.00849  -0.00979  -1.09066
+   D13        1.00131   0.00011  -0.00172  -0.00485  -0.00664   0.99467
+   D14        3.10046  -0.00027  -0.00106  -0.01155  -0.01264   3.08781
+   D15       -3.13526  -0.00007  -0.00178  -0.00822  -0.00993   3.13799
+   D16       -1.05308   0.00013  -0.00226  -0.00458  -0.00679  -1.05987
+   D17        1.04607  -0.00026  -0.00159  -0.01128  -0.01279   1.03328
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001919     0.000450     NO
+ RMS     Force            0.000456     0.000300     NO
+ Maximum Displacement     0.020866     0.001800     NO
+ RMS     Displacement     0.007038     0.001200     NO
+ Predicted change in Energy=-4.512487D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046221   -0.088769   -0.001209
+      2          6           0       -1.460134   -0.088476   -0.113853
+      3          6           0       -2.133911    1.281474   -0.087082
+      4          8           0        0.738625   -1.000253   -0.320942
+      5          8           0        0.547038    1.028994    0.517038
+      6          1           0       -1.697142   -0.631571   -1.020473
+      7          1           0       -1.819515   -0.702184    0.708388
+      8          1           0       -1.785264    1.910277   -0.898605
+      9          1           0       -3.206771    1.163399   -0.193025
+     10          1           0       -1.939357    1.800122    0.842809
+     11          1           0        1.492708    0.928689    0.566954
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510561   0.000000
+     3  C    2.576416   1.526911   0.000000
+     4  O    1.188467   2.389302   3.675926   0.000000
+     5  O    1.329959   2.382331   2.759746   2.203805   0.000000
+     6  H    2.091136   1.083090   2.172954   2.560904   3.187124
+     7  H    2.088247   1.087140   2.160212   2.773526   2.938395
+     8  H    2.855844   2.171764   1.084212   3.895497   2.867114
+     9  H    3.490942   2.150395   1.084525   4.501544   3.822739
+    10  H    2.867542   2.170636   1.082379   4.045739   2.623533
+    11  H    1.857512   3.196466   3.701970   2.253401   0.952283
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734624   0.000000
+     8  H    2.546293   3.067336   0.000000
+     9  H    2.487080   2.493476   1.753953   0.000000
+    10  H    3.073047   2.508777   1.751685   1.756333   0.000000
+    11  H    3.889663   3.694667   3.722429   4.766314   3.551698
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651670   -0.103627   -0.012804
+      2          6           0        0.710809   -0.739419   -0.158453
+      3          6           0        1.906919    0.167375    0.121731
+      4          8           0       -1.661540   -0.714966    0.124607
+      5          8           0       -0.634657    1.224798   -0.074346
+      6          1           0        0.710587   -1.609552    0.486490
+      7          1           0        0.754423   -1.118240   -1.176522
+      8          1           0        1.879254    0.558493    1.132562
+      9          1           0        2.827047   -0.394918    0.006042
+     10          1           0        1.934481    1.007977   -0.559571
+     11          1           0       -1.532566    1.531615    0.006066
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9273296           3.9548726           2.9624400
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0530261826 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000271    0.000026    0.000071 Ang=  -0.03 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843993151     A.U. after   11 cycles
+            NFock= 11  Conv=0.79D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000048195    0.000292278   -0.001401105
+      2        6           0.000179797   -0.000113974    0.000978333
+      3        6          -0.000052193   -0.000090491   -0.000469116
+      4        8           0.000048996   -0.000115661    0.000088566
+      5        8          -0.000271885   -0.000068474    0.000682325
+      6        1           0.000007416    0.000009407   -0.000011324
+      7        1          -0.000167987    0.000109495    0.000042825
+      8        1           0.000090801   -0.000038505   -0.000045891
+      9        1          -0.000032972    0.000010265    0.000043455
+     10        1          -0.000016906    0.000007054    0.000060196
+     11        1           0.000263128   -0.000001394    0.000031736
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001401105 RMS     0.000347437
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000590864 RMS     0.000161249
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.30D-05 DEPred=-4.51D-05 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 5.36D-02 DXNew= 2.7941D+00 1.6089D-01
+ Trust test= 9.53D-01 RLast= 5.36D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01772   0.02128   0.04543   0.05738
+     Eigenvalues ---    0.06519   0.06810   0.10609   0.13487   0.16356
+     Eigenvalues ---    0.16766   0.17781   0.18975   0.21925   0.26138
+     Eigenvalues ---    0.29139   0.39140   0.41119   0.45036   0.46211
+     Eigenvalues ---    0.46978   0.47898   0.49328   0.54167   0.56242
+     Eigenvalues ---    1.118551000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.41854981D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00087   -0.00087
+ Iteration  1 RMS(Cart)=  0.00062938 RMS(Int)=  0.00000037
+ Iteration  2 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000036
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85455  -0.00005   0.00000  -0.00022  -0.00022   2.85432
+    R2        2.24588   0.00009  -0.00000  -0.00000  -0.00001   2.24587
+    R3        2.51326   0.00022  -0.00000   0.00036   0.00036   2.51362
+    R4        2.88544  -0.00010   0.00000  -0.00006  -0.00006   2.88539
+    R5        2.04674   0.00000  -0.00000   0.00004   0.00004   2.04678
+    R6        2.05440   0.00003   0.00000   0.00009   0.00009   2.05449
+    R7        2.04886   0.00004   0.00000   0.00012   0.00012   2.04898
+    R8        2.04945   0.00003  -0.00000   0.00008   0.00008   2.04953
+    R9        2.04540   0.00005  -0.00000   0.00013   0.00013   2.04552
+   R10        1.79955   0.00026  -0.00000   0.00051   0.00050   1.80006
+    A1        2.16647   0.00006   0.00000   0.00024   0.00025   2.16672
+    A2        1.98713  -0.00012  -0.00000  -0.00042  -0.00042   1.98671
+    A3        2.12942   0.00005  -0.00000   0.00015   0.00015   2.12957
+    A4        2.02518   0.00002  -0.00000   0.00008   0.00008   2.02526
+    A5        1.85515  -0.00002   0.00000   0.00011   0.00011   1.85527
+    A6        1.84746   0.00014  -0.00000   0.00089   0.00089   1.84834
+    A7        1.94765  -0.00019   0.00000   0.00016   0.00016   1.94782
+    A8        1.92554   0.00004  -0.00001  -0.00142  -0.00142   1.92412
+    A9        1.85219   0.00003   0.00000   0.00028   0.00028   1.85247
+   A10        1.94478  -0.00014   0.00001  -0.00059  -0.00057   1.94420
+   A11        1.91466   0.00005  -0.00001   0.00041   0.00040   1.91507
+   A12        1.94514   0.00001  -0.00001  -0.00018  -0.00018   1.94496
+   A13        1.88403   0.00006  -0.00000   0.00041   0.00041   1.88444
+   A14        1.88319   0.00006  -0.00000   0.00019   0.00019   1.88338
+   A15        1.89010  -0.00003   0.00000  -0.00023  -0.00023   1.88987
+   A16        1.88163   0.00006   0.00000   0.00025   0.00025   1.88188
+    D1       -2.81160   0.00013   0.00001  -0.00149  -0.00148  -2.81307
+    D2       -0.63495  -0.00012   0.00002  -0.00114  -0.00112  -0.63607
+    D3        1.32970  -0.00003   0.00002  -0.00039  -0.00037   1.32933
+    D4        0.34906   0.00059   0.00000   0.00000   0.00000   0.34906
+    D5        2.52571   0.00034   0.00001   0.00035   0.00036   2.52607
+    D6       -1.79283   0.00043   0.00001   0.00110   0.00111  -1.79172
+    D7        3.11909  -0.00023   0.00001  -0.00098  -0.00098   3.11811
+    D8       -0.00389   0.00022  -0.00001   0.00047   0.00047  -0.00343
+    D9        1.03768  -0.00015  -0.00000  -0.00099  -0.00099   1.03669
+   D10        3.12301  -0.00013   0.00000  -0.00058  -0.00057   3.12244
+   D11       -1.06703  -0.00013  -0.00000  -0.00070  -0.00071  -1.06774
+   D12       -1.09066   0.00002  -0.00001  -0.00133  -0.00134  -1.09200
+   D13        0.99467   0.00004  -0.00001  -0.00092  -0.00092   0.99374
+   D14        3.08781   0.00004  -0.00001  -0.00105  -0.00106   3.08675
+   D15        3.13799   0.00008  -0.00001  -0.00087  -0.00088   3.13711
+   D16       -1.05987   0.00010  -0.00001  -0.00045  -0.00046  -1.06032
+   D17        1.03328   0.00009  -0.00001  -0.00058  -0.00059   1.03269
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000263     0.000450     YES
+ RMS     Force            0.000085     0.000300     YES
+ Maximum Displacement     0.001611     0.001800     YES
+ RMS     Displacement     0.000629     0.001200     YES
+ Predicted change in Energy=-7.111564D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5106         -DE/DX =   -0.0001              !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.33           -DE/DX =    0.0002              !
+ ! R4    R(2,3)                  1.5269         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0831         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0871         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0842         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0824         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0003              !
+ ! A1    A(2,1,4)              124.1296         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.8543         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.0068         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              116.0341         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.2925         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              105.8514         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.5924         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              110.3255         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              106.1229         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4275         -DE/DX =   -0.0001              !
+ ! A11   A(2,3,9)              109.702          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4484         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9468         -DE/DX =    0.0001              !
+ ! A14   A(8,3,10)             107.8989         -DE/DX =    0.0001              !
+ ! A15   A(9,3,10)             108.2948         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8093         -DE/DX =    0.0001              !
+ ! D1    D(4,1,2,3)           -161.0925         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)            -36.3798         -DE/DX =   -0.0001              !
+ ! D3    D(4,1,2,7)             76.186          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             19.9998         -DE/DX =    0.0006              !
+ ! D5    D(5,1,2,6)            144.7125         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)           -102.7217         -DE/DX =    0.0004              !
+ ! D7    D(2,1,5,11)           178.7106         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.2231         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             59.4549         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.9354         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.1361         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -62.4904         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             56.9902         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           176.9186         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.7936         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.7258         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.2026         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02342494 RMS(Int)=  0.02011651
+ Iteration  2 RMS(Cart)=  0.00054363 RMS(Int)=  0.02011250
+ Iteration  3 RMS(Cart)=  0.00000148 RMS(Int)=  0.02011250
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011250
+ Iteration  1 RMS(Cart)=  0.01341717 RMS(Int)=  0.01148404
+ Iteration  2 RMS(Cart)=  0.00767813 RMS(Int)=  0.01281348
+ Iteration  3 RMS(Cart)=  0.00438951 RMS(Int)=  0.01454679
+ Iteration  4 RMS(Cart)=  0.00250824 RMS(Int)=  0.01575243
+ Iteration  5 RMS(Cart)=  0.00143290 RMS(Int)=  0.01649490
+ Iteration  6 RMS(Cart)=  0.00081848 RMS(Int)=  0.01693398
+ Iteration  7 RMS(Cart)=  0.00046749 RMS(Int)=  0.01718924
+ Iteration  8 RMS(Cart)=  0.00026700 RMS(Int)=  0.01733642
+ Iteration  9 RMS(Cart)=  0.00015249 RMS(Int)=  0.01742092
+ Iteration 10 RMS(Cart)=  0.00008709 RMS(Int)=  0.01746932
+ Iteration 11 RMS(Cart)=  0.00004974 RMS(Int)=  0.01749701
+ Iteration 12 RMS(Cart)=  0.00002841 RMS(Int)=  0.01751284
+ Iteration 13 RMS(Cart)=  0.00001622 RMS(Int)=  0.01752188
+ Iteration 14 RMS(Cart)=  0.00000927 RMS(Int)=  0.01752705
+ Iteration 15 RMS(Cart)=  0.00000529 RMS(Int)=  0.01753000
+ Iteration 16 RMS(Cart)=  0.00000302 RMS(Int)=  0.01753169
+ Iteration 17 RMS(Cart)=  0.00000173 RMS(Int)=  0.01753265
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01753320
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.051328   -0.065885   -0.037473
+      2          6           0       -1.458484   -0.082818   -0.082678
+      3          6           0       -2.141804    1.282536   -0.104327
+      4          8           0        0.740161   -0.964356   -0.399262
+      5          8           0        0.555310    0.995947    0.586294
+      6          1           0       -1.732263   -0.605855   -0.990842
+      7          1           0       -1.771193   -0.720776    0.740400
+      8          1           0       -1.808984    1.878187   -0.947117
+      9          1           0       -3.215313    1.153224   -0.189126
+     10          1           0       -1.937439    1.841645    0.799852
+     11          1           0        1.501180    0.889851    0.624279
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510584   0.000000
+     3  C    2.575371   1.526953   0.000000
+     4  O    1.188541   2.389849   3.666229   0.000000
+     5  O    1.330628   2.380467   2.798841   2.201880   0.000000
+     6  H    2.093245   1.083182   2.125948   2.567366   3.207198
+     7  H    2.086996   1.087306   2.205487   2.768584   2.895427
+     8  H    2.840358   2.171554   1.084373   3.857245   2.952895
+     9  H    3.490010   2.150716   1.084589   4.491556   3.852740
+    10  H    2.880101   2.170671   1.082546   4.059687   2.640949
+    11  H    1.858337   3.194603   3.735826   2.250526   0.952559
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.735488   0.000000
+     8  H    2.485612   3.098992   0.000000
+     9  H    2.436503   2.541924   1.754389   0.000000
+    10  H    3.039562   2.568496   1.752067   1.756406   0.000000
+    11  H    3.911637   3.649113   3.795166   4.793360   3.572232
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.645211   -0.105307    0.013320
+      2          6           0        0.719955   -0.707700   -0.221862
+      3          6           0        1.911527    0.169988    0.154176
+      4          8           0       -1.639859   -0.740444    0.154414
+      5          8           0       -0.670474    1.220469   -0.097364
+      6          1           0        0.766324   -1.606799    0.380428
+      7          1           0        0.722733   -1.036736   -1.258183
+      8          1           0        1.873156    0.463408    1.197391
+      9          1           0        2.834129   -0.377333   -0.005757
+     10          1           0        1.943353    1.071528   -0.444255
+     11          1           0       -1.574661    1.503844    0.000173
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8553211           3.9295639           2.9670015
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9038273051 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999932   -0.009710   -0.001240   -0.006407 Ang=  -1.34 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522930.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842857999     A.U. after   12 cycles
+            NFock= 12  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000310747   -0.007270242    0.014120020
+      2        6           0.000560361    0.001850735   -0.015459789
+      3        6          -0.000440489    0.000119671    0.008519900
+      4        8           0.000180419    0.002307364   -0.005811366
+      5        8          -0.000487855    0.002702535   -0.003675050
+      6        1           0.002357504   -0.004747174    0.001096371
+      7        1          -0.001858016    0.004875393    0.001471242
+      8        1           0.000608244   -0.001097465   -0.000260185
+      9        1           0.000081248    0.000178110    0.000002543
+     10        1          -0.000584247    0.001098644   -0.000052925
+     11        1          -0.000106421   -0.000017572    0.000049239
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015459789 RMS     0.004572556
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006209173 RMS     0.002155964
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01772   0.02136   0.04582   0.05729
+     Eigenvalues ---    0.06533   0.06810   0.10602   0.13494   0.16358
+     Eigenvalues ---    0.16771   0.17771   0.18978   0.21797   0.26088
+     Eigenvalues ---    0.29103   0.39153   0.41086   0.45010   0.46212
+     Eigenvalues ---    0.46977   0.47898   0.49299   0.54173   0.56231
+     Eigenvalues ---    1.118531000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.57486815D-03 EMin= 2.93279710D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03821695 RMS(Int)=  0.00153366
+ Iteration  2 RMS(Cart)=  0.00173867 RMS(Int)=  0.00052080
+ Iteration  3 RMS(Cart)=  0.00000210 RMS(Int)=  0.00052080
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00052080
+ Iteration  1 RMS(Cart)=  0.00001258 RMS(Int)=  0.00001050
+ Iteration  2 RMS(Cart)=  0.00000718 RMS(Int)=  0.00001172
+ Iteration  3 RMS(Cart)=  0.00000409 RMS(Int)=  0.00001330
+ Iteration  4 RMS(Cart)=  0.00000234 RMS(Int)=  0.00001440
+ Iteration  5 RMS(Cart)=  0.00000133 RMS(Int)=  0.00001508
+ Iteration  6 RMS(Cart)=  0.00000076 RMS(Int)=  0.00001548
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85459  -0.00061   0.00000  -0.00226  -0.00226   2.85233
+    R2        2.24602   0.00013   0.00000  -0.00054  -0.00054   2.24548
+    R3        2.51452   0.00022   0.00000   0.00142   0.00142   2.51594
+    R4        2.88552   0.00030   0.00000   0.00098   0.00098   2.88650
+    R5        2.04692   0.00078   0.00000  -0.00140  -0.00140   2.04552
+    R6        2.05471  -0.00121   0.00000   0.00099   0.00099   2.05570
+    R7        2.04917  -0.00021   0.00000   0.00103   0.00103   2.05020
+    R8        2.04958  -0.00010   0.00000  -0.00012  -0.00012   2.04945
+    R9        2.04572   0.00041   0.00000  -0.00013  -0.00013   2.04559
+   R10        1.80008  -0.00010   0.00000   0.00125   0.00125   1.80133
+    A1        2.16721   0.00060   0.00000   0.00700   0.00596   2.17318
+    A2        1.98399  -0.00115   0.00000  -0.00305  -0.00408   1.97991
+    A3        2.12518   0.00115   0.00000   0.00524   0.00420   2.12939
+    A4        2.02381  -0.00029   0.00000  -0.00448  -0.00554   2.01827
+    A5        1.85785  -0.00247   0.00000  -0.00133  -0.00212   1.85573
+    A6        1.84562   0.00260   0.00000   0.00831   0.00683   1.85245
+    A7        1.88260   0.00591   0.00000   0.06411   0.06445   1.94704
+    A8        1.98960  -0.00561   0.00000  -0.06891  -0.06877   1.92083
+    A9        1.85320  -0.00009   0.00000   0.00617   0.00734   1.86054
+   A10        1.94426  -0.00225   0.00000  -0.00213  -0.00213   1.94213
+   A11        1.91498   0.00025   0.00000   0.00147   0.00147   1.91645
+   A12        1.94496   0.00207   0.00000  -0.00081  -0.00081   1.94415
+   A13        1.88442   0.00057   0.00000  -0.00020  -0.00020   1.88423
+   A14        1.88337   0.00009   0.00000   0.00145   0.00145   1.88482
+   A15        1.88992  -0.00074   0.00000   0.00029   0.00029   1.89021
+   A16        1.88169  -0.00000   0.00000   0.00198   0.00198   1.88367
+    D1       -2.74149  -0.00072   0.00000   0.08336   0.08335  -2.65814
+    D2       -0.64773   0.00482   0.00000   0.16128   0.16115  -0.48659
+    D3        1.31840   0.00479   0.00000   0.17129   0.17152   1.48992
+    D4        0.52359  -0.00621   0.00000   0.00000   0.00000   0.52360
+    D5        2.61735  -0.00067   0.00000   0.07792   0.07779   2.69514
+    D6       -1.69970  -0.00069   0.00000   0.08793   0.08817  -1.61153
+    D7        3.06805   0.00260   0.00000   0.03730   0.03725   3.10530
+    D8        0.04661  -0.00270   0.00000  -0.04396  -0.04390   0.00271
+    D9        1.00421   0.00104   0.00000   0.02960   0.02938   1.03359
+   D10        3.08992   0.00048   0.00000   0.02897   0.02875   3.11866
+   D11       -1.10025   0.00105   0.00000   0.02978   0.02956  -1.07069
+   D12       -1.07608   0.00003   0.00000  -0.01311  -0.01367  -1.08975
+   D13        1.00962  -0.00052   0.00000  -0.01374  -0.01430   0.99532
+   D14        3.10264   0.00005   0.00000  -0.01293  -0.01349   3.08915
+   D15       -3.12934  -0.00047   0.00000  -0.02270  -0.02192   3.13193
+   D16       -1.04363  -0.00102   0.00000  -0.02333  -0.02255  -1.06618
+   D17        1.04939  -0.00046   0.00000  -0.02252  -0.02174   1.02764
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004418     0.000450     NO
+ RMS     Force            0.001618     0.000300     NO
+ Maximum Displacement     0.130174     0.001800     NO
+ RMS     Displacement     0.038424     0.001200     NO
+ Predicted change in Energy=-1.408996D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047829   -0.074591   -0.030953
+      2          6           0       -1.459966   -0.089390   -0.098690
+      3          6           0       -2.134616    1.280985   -0.108043
+      4          8           0        0.749829   -0.927828   -0.468147
+      5          8           0        0.538483    0.979003    0.618483
+      6          1           0       -1.719439   -0.666445   -0.976965
+      7          1           0       -1.795636   -0.664585    0.761452
+      8          1           0       -1.806067    1.875764   -0.953824
+      9          1           0       -3.209943    1.160667   -0.181441
+     10          1           0       -1.915487    1.835113    0.795661
+     11          1           0        1.487513    0.893007    0.642468
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509388   0.000000
+     3  C    2.570330   1.527472   0.000000
+     4  O    1.188258   2.392210   3.650829   0.000000
+     5  O    1.331378   2.376888   2.786484   2.204866   0.000000
+     6  H    2.090088   1.082444   2.172529   2.534660   3.217322
+     7  H    2.091498   1.087828   2.157817   2.839120   2.858310
+     8  H    2.844733   2.170915   1.084921   3.824737   2.961966
+     9  H    3.487347   2.152188   1.084524   4.485957   3.837131
+    10  H    2.860921   2.170502   1.082477   4.041654   2.605050
+    11  H    1.860761   3.194065   3.719357   2.256786   0.953220
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740087   0.000000
+     8  H    2.543789   3.065234   0.000000
+     9  H    2.488534   2.494165   1.754653   0.000000
+    10  H    3.072203   2.502804   1.753376   1.756480   0.000000
+    11  H    3.916503   3.635838   3.789674   4.776669   3.534324
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.647259   -0.108578   -0.015381
+      2          6           0        0.719779   -0.708734   -0.237356
+      3          6           0        1.901026    0.166070    0.178027
+      4          8           0       -1.635897   -0.738767    0.178045
+      5          8           0       -0.663139    1.219789   -0.103439
+      6          1           0        0.724187   -1.656996    0.284626
+      7          1           0        0.780553   -0.938063   -1.298998
+      8          1           0        1.854725    0.415051    1.232976
+      9          1           0        2.830752   -0.363131   -0.000154
+     10          1           0        1.923658    1.091398   -0.383232
+     11          1           0       -1.562863    1.511022    0.016186
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7925508           3.9477281           2.9856502
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0071633504 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999976   -0.006734    0.001497    0.000417 Ang=  -0.79 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844244184     A.U. after   12 cycles
+            NFock= 12  Conv=0.84D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000212333   -0.000256832    0.001650108
+      2        6          -0.000182097   -0.000327139   -0.000205635
+      3        6           0.000316232    0.000435836   -0.000308210
+      4        8          -0.000033925    0.000511038   -0.000829876
+      5        8           0.000699068   -0.000216507   -0.000126838
+      6        1          -0.000274719   -0.000184649    0.000176033
+      7        1           0.000281036    0.000190138   -0.000149996
+      8        1          -0.000185262   -0.000026714    0.000155995
+      9        1           0.000097193   -0.000053064   -0.000095283
+     10        1          -0.000043759   -0.000035975   -0.000153303
+     11        1          -0.000886100   -0.000036132   -0.000112995
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001650108 RMS     0.000429547
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000881789 RMS     0.000253147
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.39D-03 DEPred=-1.41D-03 R= 9.84D-01
+ TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.7941D+00 9.1581D-01
+ Trust test= 9.84D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01774   0.02164   0.04449   0.05759
+     Eigenvalues ---    0.06533   0.06801   0.10560   0.13709   0.16358
+     Eigenvalues ---    0.16758   0.17811   0.19039   0.22001   0.26172
+     Eigenvalues ---    0.29136   0.39132   0.41112   0.45042   0.46205
+     Eigenvalues ---    0.47001   0.47895   0.49313   0.54146   0.56253
+     Eigenvalues ---    1.118631000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.87791426D-05 EMin= 2.93341490D-03
+ Quartic linear search produced a step of  0.08196.
+ Iteration  1 RMS(Cart)=  0.00418173 RMS(Int)=  0.00005336
+ Iteration  2 RMS(Cart)=  0.00002784 RMS(Int)=  0.00004823
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004823
+ Iteration  1 RMS(Cart)=  0.00000102 RMS(Int)=  0.00000085
+ Iteration  2 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000095
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85233   0.00002  -0.00019   0.00036   0.00018   2.85251
+    R2        2.24548  -0.00008  -0.00004   0.00008   0.00003   2.24552
+    R3        2.51594  -0.00039   0.00012  -0.00061  -0.00050   2.51544
+    R4        2.88650   0.00021   0.00008   0.00037   0.00045   2.88695
+    R5        2.04552   0.00002  -0.00011  -0.00033  -0.00044   2.04508
+    R6        2.05570  -0.00031   0.00008  -0.00044  -0.00036   2.05534
+    R7        2.05020  -0.00019   0.00008  -0.00051  -0.00043   2.04978
+    R8        2.04945  -0.00008  -0.00001  -0.00022  -0.00023   2.04922
+    R9        2.04559  -0.00016  -0.00001  -0.00042  -0.00043   2.04516
+   R10        1.80133  -0.00088   0.00010  -0.00176  -0.00166   1.79967
+    A1        2.17318  -0.00008   0.00049  -0.00043  -0.00006   2.17312
+    A2        1.97991   0.00011  -0.00033   0.00112   0.00067   1.98057
+    A3        2.12939  -0.00002   0.00034  -0.00043  -0.00020   2.12919
+    A4        2.01827  -0.00035  -0.00045  -0.00140  -0.00194   2.01633
+    A5        1.85573   0.00035  -0.00017   0.00309   0.00285   1.85859
+    A6        1.85245  -0.00011   0.00056  -0.00135  -0.00092   1.85153
+    A7        1.94704  -0.00014   0.00528  -0.00254   0.00277   1.94981
+    A8        1.92083   0.00037  -0.00564   0.00312  -0.00251   1.91832
+    A9        1.86054  -0.00011   0.00060  -0.00089  -0.00019   1.86035
+   A10        1.94213   0.00019  -0.00017   0.00186   0.00169   1.94382
+   A11        1.91645  -0.00015   0.00012  -0.00146  -0.00134   1.91512
+   A12        1.94415   0.00007  -0.00007   0.00023   0.00017   1.94431
+   A13        1.88423  -0.00008  -0.00002  -0.00077  -0.00078   1.88344
+   A14        1.88482  -0.00009   0.00012  -0.00024  -0.00013   1.88469
+   A15        1.89021   0.00005   0.00002   0.00033   0.00035   1.89056
+   A16        1.88367  -0.00026   0.00016  -0.00158  -0.00142   1.88225
+    D1       -2.65814   0.00063   0.00683   0.00736   0.01420  -2.64394
+    D2       -0.48659   0.00048   0.01321   0.00551   0.01871  -0.46788
+    D3        1.48992   0.00047   0.01406   0.00527   0.01934   1.50926
+    D4        0.52360   0.00013   0.00000   0.00000   0.00000   0.52360
+    D5        2.69514  -0.00002   0.00638  -0.00185   0.00451   2.69966
+    D6       -1.61153  -0.00004   0.00723  -0.00210   0.00515  -1.60639
+    D7        3.10530   0.00026   0.00305   0.00470   0.00775   3.11305
+    D8        0.00271  -0.00023  -0.00360  -0.00246  -0.00605  -0.00334
+    D9        1.03359   0.00011   0.00241  -0.00184   0.00055   1.03414
+   D10        3.11866   0.00004   0.00236  -0.00257  -0.00023   3.11843
+   D11       -1.07069   0.00004   0.00242  -0.00297  -0.00056  -1.07126
+   D12       -1.08975   0.00002  -0.00112  -0.00289  -0.00405  -1.09380
+   D13        0.99532  -0.00006  -0.00117  -0.00361  -0.00483   0.99049
+   D14        3.08915  -0.00005  -0.00111  -0.00401  -0.00516   3.08398
+   D15        3.13193  -0.00000  -0.00180  -0.00219  -0.00392   3.12800
+   D16       -1.06618  -0.00007  -0.00185  -0.00292  -0.00470  -1.07089
+   D17        1.02764  -0.00007  -0.00178  -0.00332  -0.00503   1.02261
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000882     0.000450     NO
+ RMS     Force            0.000254     0.000300     YES
+ Maximum Displacement     0.014852     0.001800     NO
+ RMS     Displacement     0.004187     0.001200     NO
+ Predicted change in Energy=-1.751381D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047201   -0.075755   -0.027850
+      2          6           0       -1.460552   -0.090850   -0.098497
+      3          6           0       -2.132909    1.280912   -0.108782
+      4          8           0        0.750674   -0.922089   -0.476007
+      5          8           0        0.537121    0.977325    0.622430
+      6          1           0       -1.721242   -0.671134   -0.973991
+      7          1           0       -1.796938   -0.661788    0.763958
+      8          1           0       -1.803288    1.876376   -0.953373
+      9          1           0       -3.208003    1.161059   -0.184502
+     10          1           0       -1.915137    1.834229    0.795475
+     11          1           0        1.485574    0.893416    0.641139
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509482   0.000000
+     3  C    2.569041   1.527710   0.000000
+     4  O    1.188276   2.392277   3.647344   0.000000
+     5  O    1.331114   2.377273   2.784940   2.204528   0.000000
+     6  H    2.092140   1.082210   2.174520   2.534035   3.219655
+     7  H    2.090751   1.087637   2.156069   2.845275   2.855618
+     8  H    2.844595   2.172155   1.084694   3.818640   2.961243
+     9  H    3.485771   2.151338   1.084401   4.482811   3.835472
+    10  H    2.859488   2.170659   1.082250   4.039864   2.603420
+    11  H    1.858967   3.193039   3.715636   2.254806   0.952342
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.739621   0.000000
+     8  H    2.548914   3.064563   0.000000
+     9  H    2.488108   2.492680   1.753871   0.000000
+    10  H    3.073345   2.499013   1.752928   1.756421   0.000000
+    11  H    3.916648   3.634367   3.784877   4.773152   3.531825
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.647285   -0.108914   -0.020404
+      2          6           0        0.720261   -0.708905   -0.240325
+      3          6           0        1.898938    0.166727    0.181441
+      4          8           0       -1.634179   -0.738919    0.182408
+      5          8           0       -0.663439    1.219422   -0.104830
+      6          1           0        0.724378   -1.660929    0.274274
+      7          1           0        0.784874   -0.930163   -1.303256
+      8          1           0        1.850484    0.413382    1.236607
+      9          1           0        2.829210   -0.361789    0.004832
+     10          1           0        1.922577    1.093140   -0.377545
+     11          1           0       -1.562067    1.508888    0.020195
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7806317           3.9514631           2.9892553
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0375968586 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.63D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000418    0.000141   -0.000232 Ang=  -0.06 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844262131     A.U. after   11 cycles
+            NFock= 11  Conv=0.48D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000014962    0.000488810   -0.000946541
+      2        6           0.000077352   -0.000190167    0.001221136
+      3        6           0.000023466    0.000163158   -0.000598824
+      4        8           0.000043154    0.000041547   -0.000041195
+      5        8          -0.000207489   -0.000437203    0.000491470
+      6        1          -0.000049577   -0.000015648   -0.000043933
+      7        1           0.000025908   -0.000005911   -0.000052717
+      8        1          -0.000011490   -0.000046361   -0.000001643
+      9        1          -0.000038167    0.000028214   -0.000026937
+     10        1          -0.000002136   -0.000028202   -0.000018532
+     11        1           0.000124017    0.000001762    0.000017716
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001221136 RMS     0.000328699
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000695830 RMS     0.000168613
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.79D-05 DEPred=-1.75D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.52D-02 DXNew= 2.7941D+00 1.0555D-01
+ Trust test= 1.02D+00 RLast= 3.52D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01774   0.02195   0.04290   0.05758
+     Eigenvalues ---    0.06528   0.06789   0.10551   0.13556   0.16395
+     Eigenvalues ---    0.16816   0.17901   0.19017   0.21838   0.26330
+     Eigenvalues ---    0.29164   0.39133   0.41103   0.45109   0.46269
+     Eigenvalues ---    0.47038   0.47924   0.49629   0.53991   0.56141
+     Eigenvalues ---    1.118641000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.10023836D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03203   -0.03203
+ Iteration  1 RMS(Cart)=  0.00049977 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000031
+ Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000023
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85251  -0.00005   0.00001  -0.00010  -0.00009   2.85241
+    R2        2.24552   0.00001   0.00000   0.00000   0.00000   2.24552
+    R3        2.51544  -0.00013  -0.00002  -0.00021  -0.00022   2.51522
+    R4        2.88695   0.00012   0.00001   0.00031   0.00032   2.88727
+    R5        2.04508   0.00006  -0.00001   0.00018   0.00017   2.04525
+    R6        2.05534  -0.00005  -0.00001  -0.00008  -0.00009   2.05525
+    R7        2.04978  -0.00003  -0.00001  -0.00005  -0.00006   2.04971
+    R8        2.04922   0.00004  -0.00001   0.00008   0.00008   2.04930
+    R9        2.04516  -0.00003  -0.00001  -0.00003  -0.00004   2.04511
+   R10        1.79967   0.00012  -0.00005   0.00033   0.00028   1.79994
+    A1        2.17312   0.00009  -0.00000   0.00035   0.00035   2.17347
+    A2        1.98057  -0.00008   0.00002  -0.00028  -0.00026   1.98032
+    A3        2.12919  -0.00001  -0.00001  -0.00006  -0.00007   2.12912
+    A4        2.01633  -0.00006  -0.00006  -0.00026  -0.00032   2.01601
+    A5        1.85859   0.00006   0.00009   0.00009   0.00018   1.85877
+    A6        1.85153  -0.00001  -0.00003   0.00024   0.00021   1.85174
+    A7        1.94981  -0.00029   0.00009  -0.00034  -0.00025   1.94956
+    A8        1.91832   0.00032  -0.00008   0.00042   0.00034   1.91866
+    A9        1.86035  -0.00002  -0.00001  -0.00013  -0.00013   1.86021
+   A10        1.94382  -0.00005   0.00005  -0.00040  -0.00034   1.94348
+   A11        1.91512   0.00005  -0.00004   0.00034   0.00029   1.91541
+   A12        1.94431  -0.00001   0.00001  -0.00004  -0.00003   1.94428
+   A13        1.88344  -0.00002  -0.00003  -0.00015  -0.00018   1.88327
+   A14        1.88469   0.00003  -0.00000   0.00018   0.00017   1.88487
+   A15        1.89056  -0.00001   0.00001   0.00008   0.00009   1.89065
+   A16        1.88225   0.00003  -0.00005   0.00030   0.00025   1.88250
+    D1       -2.64394   0.00033   0.00045   0.00053   0.00099  -2.64295
+    D2       -0.46788  -0.00003   0.00060  -0.00002   0.00058  -0.46730
+    D3        1.50926  -0.00003   0.00062  -0.00002   0.00060   1.50986
+    D4        0.52360   0.00070   0.00000   0.00000   0.00000   0.52360
+    D5        2.69966   0.00033   0.00014  -0.00055  -0.00040   2.69925
+    D6       -1.60639   0.00033   0.00016  -0.00055  -0.00038  -1.60677
+    D7        3.11305  -0.00018   0.00025  -0.00003   0.00022   3.11327
+    D8       -0.00334   0.00017  -0.00019  -0.00055  -0.00074  -0.00408
+    D9        1.03414  -0.00012   0.00002  -0.00030  -0.00029   1.03385
+   D10        3.11843  -0.00014  -0.00001  -0.00053  -0.00054   3.11790
+   D11       -1.07126  -0.00012  -0.00002  -0.00023  -0.00025  -1.07151
+   D12       -1.09380   0.00007  -0.00013   0.00005  -0.00008  -1.09388
+   D13        0.99049   0.00005  -0.00015  -0.00017  -0.00033   0.99016
+   D14        3.08398   0.00007  -0.00017   0.00012  -0.00004   3.08394
+   D15        3.12800   0.00007  -0.00013   0.00015   0.00002   3.12803
+   D16       -1.07089   0.00005  -0.00015  -0.00008  -0.00023  -1.07111
+   D17        1.02261   0.00007  -0.00016   0.00022   0.00006   1.02267
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000126     0.000450     YES
+ RMS     Force            0.000048     0.000300     YES
+ Maximum Displacement     0.001310     0.001800     YES
+ RMS     Displacement     0.000500     0.001200     YES
+ Predicted change in Energy=-2.065645D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5095         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1883         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3311         -DE/DX =   -0.0001              !
+ ! R4    R(2,3)                  1.5277         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0822         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0876         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0847         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0822         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0001              !
+ ! A1    A(2,1,4)              124.5107         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.4786         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              121.9936         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              115.5272         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.4892         -DE/DX =    0.0001              !
+ ! A6    A(1,2,7)              106.085          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.7159         -DE/DX =   -0.0003              !
+ ! A8    A(3,2,7)              109.9117         -DE/DX =    0.0003              !
+ ! A9    A(6,2,7)              106.59           -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.3726         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7282         -DE/DX =    0.0001              !
+ ! A12   A(2,3,10)             111.4009         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9134         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9849         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3212         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8449         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -151.4866         -DE/DX =    0.0003              !
+ ! D2    D(4,1,2,6)            -26.8075         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             86.4744         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             29.9999         -DE/DX =    0.0007              !
+ ! D5    D(5,1,2,6)            154.679          -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)            -92.0391         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)           178.3646         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.1912         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             59.2517         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.6731         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.3786         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -62.6704         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             56.751          -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           176.6993         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.2215         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -61.3572         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            58.5911         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02409525 RMS(Int)=  0.02010585
+ Iteration  2 RMS(Cart)=  0.00054679 RMS(Int)=  0.02010170
+ Iteration  3 RMS(Cart)=  0.00000158 RMS(Int)=  0.02010170
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02010170
+ Iteration  1 RMS(Cart)=  0.01379220 RMS(Int)=  0.01146544
+ Iteration  2 RMS(Cart)=  0.00788535 RMS(Int)=  0.01279313
+ Iteration  3 RMS(Cart)=  0.00450322 RMS(Int)=  0.01452197
+ Iteration  4 RMS(Cart)=  0.00257039 RMS(Int)=  0.01572295
+ Iteration  5 RMS(Cart)=  0.00146676 RMS(Int)=  0.01646163
+ Iteration  6 RMS(Cart)=  0.00083688 RMS(Int)=  0.01689795
+ Iteration  7 RMS(Cart)=  0.00047746 RMS(Int)=  0.01715131
+ Iteration  8 RMS(Cart)=  0.00027239 RMS(Int)=  0.01729722
+ Iteration  9 RMS(Cart)=  0.00015539 RMS(Int)=  0.01738089
+ Iteration 10 RMS(Cart)=  0.00008865 RMS(Int)=  0.01742877
+ Iteration 11 RMS(Cart)=  0.00005057 RMS(Int)=  0.01745612
+ Iteration 12 RMS(Cart)=  0.00002885 RMS(Int)=  0.01747174
+ Iteration 13 RMS(Cart)=  0.00001646 RMS(Int)=  0.01748065
+ Iteration 14 RMS(Cart)=  0.00000939 RMS(Int)=  0.01748574
+ Iteration 15 RMS(Cart)=  0.00000536 RMS(Int)=  0.01748864
+ Iteration 16 RMS(Cart)=  0.00000306 RMS(Int)=  0.01749030
+ Iteration 17 RMS(Cart)=  0.00000174 RMS(Int)=  0.01749125
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01749178
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.052084   -0.046414   -0.059089
+      2          6           0       -1.457063   -0.081226   -0.065874
+      3          6           0       -2.144664    1.281911   -0.126998
+      4          8           0        0.747721   -0.875986   -0.549073
+      5          8           0        0.552914    0.934509    0.689140
+      6          1           0       -1.750347   -0.642265   -0.943778
+      7          1           0       -1.746093   -0.678617    0.795928
+      8          1           0       -1.831751    1.843371   -1.000804
+      9          1           0       -3.219294    1.147862   -0.184144
+     10          1           0       -1.921933    1.876219    0.749713
+     11          1           0        1.500926    0.842336    0.694978
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509563   0.000000
+     3  C    2.568027   1.527965   0.000000
+     4  O    1.188354   2.392947   3.633257   0.000000
+     5  O    1.331499   2.375241   2.839665   2.202048   0.000000
+     6  H    2.094389   1.082357   2.127221   2.539834   3.233828
+     7  H    2.089061   1.087712   2.203253   2.840262   2.810518
+     8  H    2.829655   2.172226   1.084753   3.775267   3.060812
+     9  H    3.484802   2.151768   1.084464   4.468371   3.877846
+    10  H    2.871832   2.170917   1.082329   4.048275   2.648651
+    11  H    1.859473   3.190855   3.762871   2.251136   0.952500
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740091   0.000000
+     8  H    2.487623   3.097743   0.000000
+     9  H    2.437089   2.543007   1.753837   0.000000
+    10  H    3.039756   2.561297   1.753147   1.756627   0.000000
+    11  H    3.931963   3.587007   3.870979   4.811099   3.576013
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.638508   -0.110669    0.004771
+      2          6           0        0.732278   -0.662012   -0.304661
+      3          6           0        1.905829    0.169211    0.211597
+      4          8           0       -1.602482   -0.775402    0.207427
+      5          8           0       -0.714254    1.212841   -0.119612
+      6          1           0        0.785729   -1.638467    0.159207
+      7          1           0        0.752451   -0.826804   -1.379628
+      8          1           0        1.849557    0.307508    1.286025
+      9          1           0        2.838926   -0.336612   -0.010972
+     10          1           0        1.930350    1.147569   -0.250625
+     11          1           0       -1.620723    1.468112    0.023236
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.6896348           3.9163945           2.9943595
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8374146385 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999871   -0.013099   -0.001788   -0.009110 Ang=  -1.84 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843123069     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000302431   -0.009173348    0.013147158
+      2        6          -0.000014112    0.001695796   -0.014833492
+      3        6          -0.000207293    0.000474925    0.008329892
+      4        8           0.000009308    0.003067280   -0.005549682
+      5        8          -0.000847567    0.003239421   -0.003318345
+      6        1           0.002564761   -0.004579344    0.001123593
+      7        1          -0.001787059    0.005021015    0.001217211
+      8        1           0.000576043   -0.001160423   -0.000218109
+      9        1           0.000062697    0.000242691    0.000054765
+     10        1          -0.000545092    0.001159084    0.000043648
+     11        1          -0.000114116    0.000012904    0.000003361
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014833492 RMS     0.004520085
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006349107 RMS     0.002192444
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01774   0.02198   0.04329   0.05746
+     Eigenvalues ---    0.06542   0.06788   0.10545   0.13561   0.16398
+     Eigenvalues ---    0.16821   0.17888   0.19021   0.21723   0.26276
+     Eigenvalues ---    0.29126   0.39148   0.41072   0.45083   0.46269
+     Eigenvalues ---    0.47032   0.47923   0.49604   0.53995   0.56133
+     Eigenvalues ---    1.118611000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.56269264D-03 EMin= 2.93156807D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03890411 RMS(Int)=  0.00160193
+ Iteration  2 RMS(Cart)=  0.00180802 RMS(Int)=  0.00050732
+ Iteration  3 RMS(Cart)=  0.00000232 RMS(Int)=  0.00050732
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050732
+ Iteration  1 RMS(Cart)=  0.00001790 RMS(Int)=  0.00001443
+ Iteration  2 RMS(Cart)=  0.00001020 RMS(Int)=  0.00001610
+ Iteration  3 RMS(Cart)=  0.00000581 RMS(Int)=  0.00001827
+ Iteration  4 RMS(Cart)=  0.00000331 RMS(Int)=  0.00001978
+ Iteration  5 RMS(Cart)=  0.00000189 RMS(Int)=  0.00002070
+ Iteration  6 RMS(Cart)=  0.00000107 RMS(Int)=  0.00002125
+ Iteration  7 RMS(Cart)=  0.00000061 RMS(Int)=  0.00002157
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85266  -0.00070   0.00000  -0.00241  -0.00241   2.85026
+    R2        2.24566   0.00015   0.00000  -0.00055  -0.00055   2.24512
+    R3        2.51617   0.00017   0.00000  -0.00041  -0.00041   2.51576
+    R4        2.88743   0.00036   0.00000   0.00344   0.00344   2.89088
+    R5        2.04536   0.00077   0.00000   0.00012   0.00012   2.04547
+    R6        2.05548  -0.00132   0.00000  -0.00058  -0.00058   2.05490
+    R7        2.04989  -0.00026   0.00000   0.00009   0.00009   2.04997
+    R8        2.04934  -0.00010   0.00000   0.00014   0.00014   2.04949
+    R9        2.04530   0.00056   0.00000  -0.00022  -0.00022   2.04508
+   R10        1.79996  -0.00011   0.00000   0.00162   0.00162   1.80158
+    A1        2.17398   0.00081   0.00000   0.00995   0.00865   2.18263
+    A2        1.97746  -0.00153   0.00000  -0.00440  -0.00570   1.97177
+    A3        2.12445   0.00135   0.00000   0.00511   0.00380   2.12826
+    A4        2.01473  -0.00044   0.00000  -0.00916  -0.00999   2.00473
+    A5        1.86136  -0.00248   0.00000  -0.00158  -0.00203   1.85933
+    A6        1.84913   0.00261   0.00000   0.00957   0.00821   1.85734
+    A7        1.88394   0.00599   0.00000   0.05923   0.05958   1.94352
+    A8        1.98459  -0.00560   0.00000  -0.06147  -0.06140   1.92319
+    A9        1.86080  -0.00003   0.00000   0.00690   0.00785   1.86865
+   A10        1.94354  -0.00228   0.00000  -0.00419  -0.00419   1.93935
+   A11        1.91534   0.00035   0.00000   0.00289   0.00289   1.91822
+   A12        1.94427   0.00202   0.00000  -0.00020  -0.00020   1.94408
+   A13        1.88324   0.00055   0.00000  -0.00175  -0.00174   1.88149
+   A14        1.88486   0.00012   0.00000   0.00250   0.00250   1.88737
+   A15        1.89071  -0.00078   0.00000   0.00079   0.00079   1.89150
+   A16        1.88233   0.00001   0.00000   0.00289   0.00289   1.88522
+    D1       -2.57146  -0.00072   0.00000   0.09337   0.09340  -2.47806
+    D2       -0.47908   0.00482   0.00000   0.16169   0.16162  -0.31746
+    D3        1.49872   0.00487   0.00000   0.17311   0.17333   1.67205
+    D4        0.69813  -0.00635   0.00000   0.00000   0.00000   0.69813
+    D5        2.79050  -0.00081   0.00000   0.06832   0.06823   2.85873
+    D6       -1.51488  -0.00076   0.00000   0.07974   0.07994  -1.43494
+    D7        3.06343   0.00271   0.00000   0.04485   0.04470   3.10813
+    D8        0.04573  -0.00271   0.00000  -0.04596  -0.04582  -0.00009
+    D9        1.00186   0.00101   0.00000   0.02993   0.02964   1.03150
+   D10        3.08586   0.00048   0.00000   0.02698   0.02670   3.11255
+   D11       -1.10354   0.00103   0.00000   0.02975   0.02947  -1.07407
+   D12       -1.07811   0.00012   0.00000  -0.00520  -0.00560  -1.08371
+   D13        1.00589  -0.00041   0.00000  -0.00815  -0.00855   0.99734
+   D14        3.09968   0.00014   0.00000  -0.00538  -0.00578   3.09391
+   D15       -3.13873  -0.00050   0.00000  -0.01656  -0.01588   3.12858
+   D16       -1.05473  -0.00103   0.00000  -0.01951  -0.01883  -1.07356
+   D17        1.03906  -0.00048   0.00000  -0.01674  -0.01606   1.02300
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004476     0.000450     NO
+ RMS     Force            0.001639     0.000300     NO
+ Maximum Displacement     0.125671     0.001800     NO
+ RMS     Displacement     0.039241     0.001200     NO
+ Predicted change in Energy=-1.398941D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046883   -0.059024   -0.051055
+      2          6           0       -1.460787   -0.092798   -0.078106
+      3          6           0       -2.134078    1.279902   -0.129306
+      4          8           0        0.756867   -0.826316   -0.615575
+      5          8           0        0.531123    0.913134    0.718840
+      6          1           0       -1.740021   -0.700769   -0.929005
+      7          1           0       -1.772220   -0.630532    0.814250
+      8          1           0       -1.823432    1.835031   -1.008009
+      9          1           0       -3.211133    1.161416   -0.175595
+     10          1           0       -1.893108    1.870516    0.744929
+     11          1           0        1.482406    0.851141    0.708633
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508290   0.000000
+     3  C    2.560358   1.529787   0.000000
+     4  O    1.188065   2.396854   3.609733   0.000000
+     5  O    1.331284   2.369541   2.820845   2.203930   0.000000
+     6  H    2.091807   1.082418   2.172063   2.519613   3.237000
+     7  H    2.093922   1.087404   2.161249   2.911875   2.774418
+     8  H    2.828654   2.170889   1.084799   3.727562   3.061998
+     9  H    3.481328   2.155520   1.084541   4.459785   3.855663
+    10  H    2.849610   2.172301   1.082210   4.018239   2.606560
+    11  H    1.861787   3.189414   3.736968   2.256944   0.953355
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744966   0.000000
+     8  H    2.538402   3.066309   0.000000
+     9  H    2.489885   2.502267   1.752822   0.000000
+    10  H    3.071969   2.504927   1.754681   1.757094   0.000000
+    11  H    3.933740   3.577583   3.852721   4.786171   3.526263
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641089   -0.115273   -0.027766
+      2          6           0        0.732619   -0.662752   -0.324634
+      3          6           0        1.890066    0.164755    0.237324
+      4          8           0       -1.595881   -0.772439    0.233009
+      5          8           0       -0.704313    1.210877   -0.125982
+      6          1           0        0.749894   -1.675246    0.057710
+      7          1           0        0.809656   -0.729118   -1.407274
+      8          1           0        1.820593    0.251609    1.316406
+      9          1           0        2.834390   -0.314566    0.003377
+     10          1           0        1.901223    1.162793   -0.180974
+     11          1           0       -1.603769    1.476646    0.044994
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.6064692           3.9436905           3.0239442
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0153990038 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.66D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999976   -0.006755    0.001773    0.000408 Ang=  -0.80 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522986.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844524992     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000372054   -0.000240374    0.000786207
+      2        6          -0.000306179   -0.000501033   -0.001182611
+      3        6           0.000245694   -0.000266148   -0.000014976
+      4        8          -0.000312792    0.000126592   -0.000740059
+      5        8           0.001174574    0.000477653    0.000627329
+      6        1          -0.000049193   -0.000065975    0.000480130
+      7        1          -0.000179979    0.000540722    0.000135262
+      8        1           0.000028445    0.000149121   -0.000000691
+      9        1           0.000197418   -0.000194870    0.000102665
+     10        1          -0.000038390    0.000018975   -0.000040271
+     11        1          -0.001131652   -0.000044663   -0.000152983
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001182611 RMS     0.000472016
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001124650 RMS     0.000302191
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.40D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.02D-01 DXNew= 2.7941D+00 9.0616D-01
+ Trust test= 1.00D+00 RLast= 3.02D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01776   0.02171   0.04295   0.05777
+     Eigenvalues ---    0.06547   0.06788   0.10506   0.13528   0.16407
+     Eigenvalues ---    0.16805   0.17933   0.18929   0.21856   0.26461
+     Eigenvalues ---    0.29172   0.39174   0.41108   0.45138   0.46262
+     Eigenvalues ---    0.47055   0.47922   0.49616   0.54006   0.56137
+     Eigenvalues ---    1.118621000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.66468389D-05 EMin= 2.93208208D-03
+ Quartic linear search produced a step of  0.10255.
+ Iteration  1 RMS(Cart)=  0.00467417 RMS(Int)=  0.00006397
+ Iteration  2 RMS(Cart)=  0.00002934 RMS(Int)=  0.00005961
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005961
+ Iteration  1 RMS(Cart)=  0.00000165 RMS(Int)=  0.00000132
+ Iteration  2 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000148
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85026   0.00012  -0.00025   0.00047   0.00022   2.85047
+    R2        2.24512   0.00008  -0.00006   0.00013   0.00007   2.24519
+    R3        2.51576   0.00061  -0.00004   0.00109   0.00105   2.51681
+    R4        2.89088  -0.00046   0.00035  -0.00096  -0.00061   2.89027
+    R5        2.04547  -0.00033   0.00001  -0.00140  -0.00138   2.04409
+    R6        2.05490  -0.00010  -0.00006   0.00005  -0.00001   2.05489
+    R7        2.04997   0.00009   0.00001   0.00022   0.00022   2.05020
+    R8        2.04949  -0.00018   0.00001  -0.00037  -0.00036   2.04913
+    R9        2.04508  -0.00003  -0.00002  -0.00029  -0.00031   2.04477
+   R10        1.80158  -0.00112   0.00017  -0.00242  -0.00225   1.79933
+    A1        2.18263  -0.00063   0.00089  -0.00270  -0.00197   2.18066
+    A2        1.97177   0.00026  -0.00058   0.00190   0.00117   1.97294
+    A3        2.12826   0.00039   0.00039   0.00084   0.00108   2.12934
+    A4        2.00473  -0.00032  -0.00102  -0.00101  -0.00214   2.00259
+    A5        1.85933   0.00020  -0.00021   0.00381   0.00355   1.86288
+    A6        1.85734   0.00027   0.00084  -0.00017   0.00051   1.85784
+    A7        1.94352   0.00014   0.00611  -0.00102   0.00513   1.94865
+    A8        1.92319  -0.00025  -0.00630  -0.00178  -0.00808   1.91511
+    A9        1.86865   0.00001   0.00080   0.00043   0.00134   1.86999
+   A10        1.93935   0.00020  -0.00043   0.00272   0.00230   1.94164
+   A11        1.91822  -0.00035   0.00030  -0.00238  -0.00209   1.91614
+   A12        1.94408   0.00008  -0.00002  -0.00050  -0.00052   1.94355
+   A13        1.88149   0.00011  -0.00018   0.00088   0.00070   1.88219
+   A14        1.88737  -0.00011   0.00026  -0.00052  -0.00026   1.88711
+   A15        1.89150   0.00007   0.00008  -0.00019  -0.00011   1.89138
+   A16        1.88522  -0.00035   0.00030  -0.00244  -0.00215   1.88308
+    D1       -2.47806   0.00024   0.00958   0.00144   0.01101  -2.46705
+    D2       -0.31746   0.00035   0.01658   0.00233   0.01889  -0.29857
+    D3        1.67205   0.00057   0.01778   0.00448   0.02228   1.69433
+    D4        0.69813  -0.00004   0.00000   0.00000  -0.00000   0.69813
+    D5        2.85873   0.00008   0.00700   0.00090   0.00788   2.86661
+    D6       -1.43494   0.00030   0.00820   0.00304   0.01126  -1.42368
+    D7        3.10813   0.00017   0.00458   0.00329   0.00787   3.11600
+    D8       -0.00009  -0.00007  -0.00470   0.00199  -0.00271  -0.00279
+    D9        1.03150   0.00007   0.00304  -0.00002   0.00299   1.03449
+   D10        3.11255   0.00011   0.00274   0.00126   0.00396   3.11652
+   D11       -1.07407   0.00002   0.00302  -0.00088   0.00211  -1.07196
+   D12       -1.08371  -0.00006  -0.00057  -0.00353  -0.00415  -1.08786
+   D13        0.99734  -0.00002  -0.00088  -0.00225  -0.00318   0.99417
+   D14        3.09391  -0.00012  -0.00059  -0.00440  -0.00503   3.08887
+   D15        3.12858   0.00001  -0.00163  -0.00227  -0.00382   3.12475
+   D16       -1.07356   0.00005  -0.00193  -0.00100  -0.00285  -1.07641
+   D17        1.02300  -0.00005  -0.00165  -0.00314  -0.00471   1.01830
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001125     0.000450     NO
+ RMS     Force            0.000306     0.000300     NO
+ Maximum Displacement     0.013284     0.001800     NO
+ RMS     Displacement     0.004682     0.001200     NO
+ Predicted change in Energy=-2.076311D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046607   -0.059776   -0.049092
+      2          6           0       -1.461084   -0.094407   -0.080052
+      3          6           0       -2.131988    1.279132   -0.130489
+      4          8           0        0.756669   -0.820355   -0.622605
+      5          8           0        0.529947    0.911260    0.723740
+      6          1           0       -1.741249   -0.706708   -0.926597
+      7          1           0       -1.775347   -0.623716    0.816335
+      8          1           0       -1.821914    1.836165   -1.008335
+      9          1           0       -3.208852    1.160221   -0.175713
+     10          1           0       -1.890416    1.868056    0.744517
+     11          1           0        1.480127    0.851828    0.708289
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508406   0.000000
+     3  C    2.558433   1.529466   0.000000
+     4  O    1.188102   2.395787   3.604770   0.000000
+     5  O    1.331840   2.371002   2.819740   2.205117   0.000000
+     6  H    2.094030   1.081685   2.174863   2.518913   3.240334
+     7  H    2.094399   1.087401   2.155110   2.918959   2.771120
+     8  H    2.829507   2.172329   1.084918   3.722228   3.063785
+     9  H    3.478856   2.153587   1.084352   4.455082   3.853520
+    10  H    2.845771   2.171520   1.082046   4.012934   2.602699
+    11  H    1.860007   3.188661   3.732762   2.256295   0.952162
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745240   0.000000
+     8  H    2.545466   3.063104   0.000000
+     9  H    2.490605   2.494299   1.753214   0.000000
+    10  H    3.073155   2.495461   1.754480   1.756738   0.000000
+    11  H    3.934355   3.575893   3.849570   4.781536   3.520595
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641144   -0.115457   -0.031657
+      2          6           0        0.733140   -0.662767   -0.326758
+      3          6           0        1.887241    0.165177    0.240538
+      4          8           0       -1.592960   -0.774265    0.235935
+      5          8           0       -0.705304    1.211423   -0.126902
+      6          1           0        0.750287   -1.678478    0.044833
+      7          1           0        0.817272   -0.716164   -1.409584
+      8          1           0        1.817830    0.248609    1.320013
+      9          1           0        2.831985   -0.311731    0.004237
+     10          1           0        1.896538    1.164467   -0.174378
+     11          1           0       -1.603217    1.474321    0.049875
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5825771           3.9498435           3.0279251
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0367456523 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000822    0.000160   -0.000448 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523013.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844544987     A.U. after   11 cycles
+            NFock= 11  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000122565    0.000424524   -0.000985050
+      2        6           0.000004557    0.000011862    0.001152090
+      3        6          -0.000000836   -0.000112942   -0.000717848
+      4        8           0.000062283    0.000083738    0.000028619
+      5        8          -0.000184339   -0.000447731    0.000443266
+      6        1           0.000014662   -0.000004574   -0.000020394
+      7        1          -0.000045514   -0.000031726   -0.000002285
+      8        1          -0.000011216    0.000043116    0.000005449
+      9        1           0.000015883    0.000003737    0.000020254
+     10        1           0.000012704    0.000013187    0.000045629
+     11        1           0.000254380    0.000016809    0.000030269
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001152090 RMS     0.000327455
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000658772 RMS     0.000161827
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.00D-05 DEPred=-2.08D-05 R= 9.63D-01
+ TightC=F SS=  1.41D+00  RLast= 3.87D-02 DXNew= 2.7941D+00 1.1621D-01
+ Trust test= 9.63D-01 RLast= 3.87D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01776   0.02165   0.04247   0.05785
+     Eigenvalues ---    0.06542   0.06787   0.10496   0.13494   0.16458
+     Eigenvalues ---    0.16847   0.17906   0.18999   0.21841   0.26636
+     Eigenvalues ---    0.29382   0.39221   0.41122   0.45144   0.46256
+     Eigenvalues ---    0.47121   0.47936   0.50551   0.53994   0.56452
+     Eigenvalues ---    1.118961000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.29984550D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99356    0.00644
+ Iteration  1 RMS(Cart)=  0.00026211 RMS(Int)=  0.00000012
+ Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000039
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85047   0.00000  -0.00000  -0.00003  -0.00003   2.85044
+    R2        2.24519  -0.00003  -0.00000  -0.00002  -0.00002   2.24517
+    R3        2.51681  -0.00001  -0.00001  -0.00001  -0.00002   2.51680
+    R4        2.89027  -0.00003   0.00000  -0.00007  -0.00007   2.89020
+    R5        2.04409   0.00001   0.00001   0.00010   0.00011   2.04420
+    R6        2.05489   0.00003   0.00000   0.00003   0.00003   2.05492
+    R7        2.05020   0.00001  -0.00000   0.00004   0.00004   2.05024
+    R8        2.04913  -0.00002   0.00000  -0.00005  -0.00005   2.04908
+    R9        2.04477   0.00005   0.00000   0.00011   0.00011   2.04488
+   R10        1.79933   0.00025   0.00001   0.00044   0.00045   1.79978
+    A1        2.18066   0.00011   0.00001   0.00041   0.00042   2.18108
+    A2        1.97294   0.00000  -0.00001  -0.00011  -0.00011   1.97282
+    A3        2.12934  -0.00012  -0.00001  -0.00029  -0.00030   2.12905
+    A4        2.00259   0.00004   0.00001   0.00006   0.00007   2.00266
+    A5        1.86288  -0.00002  -0.00002  -0.00039  -0.00042   1.86246
+    A6        1.85784   0.00001  -0.00000   0.00052   0.00052   1.85836
+    A7        1.94865  -0.00026  -0.00003  -0.00011  -0.00014   1.94851
+    A8        1.91511   0.00024   0.00005   0.00005   0.00010   1.91521
+    A9        1.86999  -0.00001  -0.00001  -0.00011  -0.00012   1.86987
+   A10        1.94164   0.00007  -0.00001   0.00048   0.00046   1.94210
+   A11        1.91614  -0.00000   0.00001  -0.00009  -0.00008   1.91606
+   A12        1.94355  -0.00004   0.00000  -0.00024  -0.00024   1.94331
+   A13        1.88219  -0.00001  -0.00000   0.00006   0.00006   1.88225
+   A14        1.88711  -0.00002   0.00000  -0.00009  -0.00008   1.88702
+   A15        1.89138   0.00000   0.00000  -0.00012  -0.00012   1.89127
+   A16        1.88308   0.00008   0.00001   0.00037   0.00038   1.88346
+    D1       -2.46705   0.00029  -0.00007   0.00074   0.00067  -2.46638
+    D2       -0.29857  -0.00003  -0.00012   0.00034   0.00022  -0.29835
+    D3        1.69433  -0.00004  -0.00014   0.00027   0.00013   1.69446
+    D4        0.69813   0.00066   0.00000   0.00000   0.00000   0.69813
+    D5        2.86661   0.00033  -0.00005  -0.00040  -0.00045   2.86616
+    D6       -1.42368   0.00032  -0.00007  -0.00047  -0.00054  -1.42422
+    D7        3.11600  -0.00018  -0.00005   0.00014   0.00009   3.11609
+    D8       -0.00279   0.00017   0.00002  -0.00059  -0.00057  -0.00336
+    D9        1.03449  -0.00015  -0.00002  -0.00033  -0.00035   1.03414
+   D10        3.11652  -0.00013  -0.00003  -0.00002  -0.00004   3.11648
+   D11       -1.07196  -0.00015  -0.00001  -0.00038  -0.00040  -1.07236
+   D12       -1.08786   0.00006   0.00003   0.00024   0.00026  -1.08760
+   D13        0.99417   0.00008   0.00002   0.00055   0.00057   0.99474
+   D14        3.08887   0.00006   0.00003   0.00019   0.00022   3.08909
+   D15        3.12475   0.00007   0.00002   0.00041   0.00044   3.12519
+   D16       -1.07641   0.00009   0.00002   0.00073   0.00075  -1.07566
+   D17        1.01830   0.00007   0.00003   0.00036   0.00039   1.01869
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000252     0.000450     YES
+ RMS     Force            0.000053     0.000300     YES
+ Maximum Displacement     0.001111     0.001800     YES
+ RMS     Displacement     0.000262     0.001200     YES
+ Predicted change in Energy=-2.172655D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5084         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1881         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3318         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5295         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0817         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0874         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0849         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.082          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9522         -DE/DX =    0.0003              !
+ ! A1    A(2,1,4)              124.9427         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.0409         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0023         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              114.7402         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.7349         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.4467         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.6497         -DE/DX =   -0.0003              !
+ ! A8    A(3,2,7)              109.7278         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              107.1424         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.2479         -DE/DX =    0.0001              !
+ ! A11   A(2,3,9)              109.7866         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.3573         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.8417         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.1232         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3683         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8924         -DE/DX =    0.0001              !
+ ! D1    D(4,1,2,3)           -141.3515         -DE/DX =    0.0003              !
+ ! D2    D(4,1,2,6)            -17.1065         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             97.0778         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             39.9998         -DE/DX =    0.0007              !
+ ! D5    D(5,1,2,6)            164.2448         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)            -81.5708         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)           178.5338         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.16           -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             59.2721         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.5633         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.4189         -DE/DX =   -0.0002              !
+ ! D12   D(6,2,3,8)            -62.3297         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             56.9616         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           176.9794         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.0352         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -61.6736         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            58.3442         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02493920 RMS(Int)=  0.02009277
+ Iteration  2 RMS(Cart)=  0.00055428 RMS(Int)=  0.02008842
+ Iteration  3 RMS(Cart)=  0.00000167 RMS(Int)=  0.02008842
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02008842
+ Iteration  1 RMS(Cart)=  0.01425030 RMS(Int)=  0.01144257
+ Iteration  2 RMS(Cart)=  0.00813382 RMS(Int)=  0.01276815
+ Iteration  3 RMS(Cart)=  0.00463797 RMS(Int)=  0.01449154
+ Iteration  4 RMS(Cart)=  0.00264344 RMS(Int)=  0.01568688
+ Iteration  5 RMS(Cart)=  0.00150633 RMS(Int)=  0.01642102
+ Iteration  6 RMS(Cart)=  0.00085827 RMS(Int)=  0.01685405
+ Iteration  7 RMS(Cart)=  0.00048900 RMS(Int)=  0.01710514
+ Iteration  8 RMS(Cart)=  0.00027860 RMS(Int)=  0.01724955
+ Iteration  9 RMS(Cart)=  0.00015872 RMS(Int)=  0.01733225
+ Iteration 10 RMS(Cart)=  0.00009043 RMS(Int)=  0.01737950
+ Iteration 11 RMS(Cart)=  0.00005152 RMS(Int)=  0.01740646
+ Iteration 12 RMS(Cart)=  0.00002935 RMS(Int)=  0.01742184
+ Iteration 13 RMS(Cart)=  0.00001672 RMS(Int)=  0.01743060
+ Iteration 14 RMS(Cart)=  0.00000953 RMS(Int)=  0.01743560
+ Iteration 15 RMS(Cart)=  0.00000543 RMS(Int)=  0.01743844
+ Iteration 16 RMS(Cart)=  0.00000309 RMS(Int)=  0.01744007
+ Iteration 17 RMS(Cart)=  0.00000176 RMS(Int)=  0.01744099
+ Iteration 18 RMS(Cart)=  0.00000100 RMS(Int)=  0.01744152
+ Iteration 19 RMS(Cart)=  0.00000057 RMS(Int)=  0.01744182
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.051446   -0.024401   -0.075301
+      2          6           0       -1.455744   -0.080429   -0.046528
+      3          6           0       -2.147487    1.279810   -0.149955
+      4          8           0        0.749351   -0.765918   -0.687529
+      5          8           0        0.553411    0.859432    0.786130
+      6          1           0       -1.763801   -0.674444   -0.896538
+      7          1           0       -1.723979   -0.637242    0.848319
+      8          1           0       -1.854131    1.803005   -1.054106
+      9          1           0       -3.222817    1.143330   -0.179119
+     10          1           0       -1.906550    1.909590    0.696507
+     11          1           0        1.502803    0.788966    0.758120
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508506   0.000000
+     3  C    2.557704   1.529528   0.000000
+     4  O    1.188167   2.396502   3.586873   0.000000
+     5  O    1.332363   2.369253   2.889259   2.202686   0.000000
+     6  H    2.095737   1.081791   2.126902   2.523487   3.248633
+     7  H    2.093032   1.087539   2.202498   2.914232   2.725876
+     8  H    2.815794   2.172844   1.085025   3.675848   3.173807
+     9  H    3.477812   2.153535   1.084349   4.436420   3.907966
+    10  H    2.858279   2.171521   1.082206   4.015932   2.676242
+    11  H    1.860804   3.186896   3.793434   2.252832   0.952416
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745708   0.000000
+     8  H    2.484097   3.096928   0.000000
+     9  H    2.438795   2.544127   1.753304   0.000000
+    10  H    3.038980   2.557877   1.754638   1.756825   0.000000
+    11  H    3.943370   3.529068   3.947334   4.830681   3.589329
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.630271   -0.116997   -0.006539
+      2          6           0        0.746780   -0.598439   -0.390641
+      3          6           0        1.896997    0.165722    0.267018
+      4          8           0       -1.551179   -0.821954    0.251734
+      5          8           0       -0.770651    1.202249   -0.129323
+      6          1           0        0.815447   -1.632447   -0.080183
+      7          1           0        0.782705   -0.586564   -1.477521
+      8          1           0        1.825267    0.130550    1.349098
+      9          1           0        2.843715   -0.279686   -0.017849
+     10          1           0        1.903970    1.204556   -0.036207
+     11          1           0       -1.677506    1.419514    0.064341
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.4875412           3.9053628           3.0309715
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7825078774 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999765   -0.018052   -0.002458   -0.011754 Ang=  -2.48 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522958.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843331012     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000899731   -0.011108981    0.012077306
+      2        6          -0.000557079    0.001783034   -0.014339651
+      3        6          -0.000073831    0.000649039    0.008167575
+      4        8          -0.000158493    0.003864637   -0.005131146
+      5        8          -0.001047973    0.003764776   -0.003028471
+      6        1           0.002763857   -0.004486971    0.001178575
+      7        1          -0.001837905    0.005100122    0.000943237
+      8        1           0.000570775   -0.001193894   -0.000115730
+      9        1           0.000056111    0.000290971    0.000131313
+     10        1          -0.000523092    0.001275225    0.000154359
+     11        1          -0.000092100    0.000062043   -0.000037368
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014339651 RMS     0.004523711
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006668460 RMS     0.002253625
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01776   0.02170   0.04286   0.05772
+     Eigenvalues ---    0.06554   0.06787   0.10497   0.13496   0.16462
+     Eigenvalues ---    0.16850   0.17892   0.19005   0.21726   0.26597
+     Eigenvalues ---    0.29338   0.39237   0.41088   0.45117   0.46256
+     Eigenvalues ---    0.47111   0.47934   0.50534   0.54000   0.56442
+     Eigenvalues ---    1.118931000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63652878D-03 EMin= 2.93291516D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04019733 RMS(Int)=  0.00174993
+ Iteration  2 RMS(Cart)=  0.00193183 RMS(Int)=  0.00054196
+ Iteration  3 RMS(Cart)=  0.00000248 RMS(Int)=  0.00054196
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054196
+ Iteration  1 RMS(Cart)=  0.00002505 RMS(Int)=  0.00001945
+ Iteration  2 RMS(Cart)=  0.00001425 RMS(Int)=  0.00002170
+ Iteration  3 RMS(Cart)=  0.00000810 RMS(Int)=  0.00002463
+ Iteration  4 RMS(Cart)=  0.00000461 RMS(Int)=  0.00002665
+ Iteration  5 RMS(Cart)=  0.00000262 RMS(Int)=  0.00002789
+ Iteration  6 RMS(Cart)=  0.00000149 RMS(Int)=  0.00002862
+ Iteration  7 RMS(Cart)=  0.00000085 RMS(Int)=  0.00002905
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85066  -0.00060   0.00000  -0.00175  -0.00175   2.84891
+    R2        2.24531   0.00014   0.00000  -0.00061  -0.00061   2.24470
+    R3        2.51780   0.00013   0.00000   0.00068   0.00068   2.51848
+    R4        2.89039   0.00033   0.00000   0.00194   0.00194   2.89233
+    R5        2.04429   0.00075   0.00000   0.00005   0.00005   2.04434
+    R6        2.05515  -0.00138   0.00000  -0.00086  -0.00086   2.05429
+    R7        2.05040  -0.00032   0.00000   0.00039   0.00039   2.05079
+    R8        2.04912  -0.00010   0.00000  -0.00062  -0.00062   2.04850
+    R9        2.04507   0.00075   0.00000   0.00077   0.00077   2.04584
+   R10        1.79980  -0.00010   0.00000   0.00196   0.00196   1.80176
+    A1        2.18159   0.00090   0.00000   0.01041   0.00891   2.19049
+    A2        1.97004  -0.00159   0.00000  -0.00344  -0.00494   1.96510
+    A3        2.12450   0.00134   0.00000   0.00431   0.00280   2.12731
+    A4        2.00154  -0.00037   0.00000  -0.01064  -0.01138   1.99016
+    A5        1.86494  -0.00257   0.00000  -0.00423  -0.00458   1.86036
+    A6        1.85578   0.00262   0.00000   0.01426   0.01290   1.86868
+    A7        1.88221   0.00612   0.00000   0.05885   0.05924   1.94145
+    A8        1.98168  -0.00576   0.00000  -0.06313  -0.06298   1.91870
+    A9        1.87041   0.00000   0.00000   0.00826   0.00920   1.87961
+   A10        1.94217  -0.00228   0.00000   0.00031   0.00031   1.94249
+   A11        1.91599   0.00041   0.00000   0.00043   0.00043   1.91643
+   A12        1.94330   0.00202   0.00000  -0.00143  -0.00143   1.94187
+   A13        1.88220   0.00056   0.00000  -0.00004  -0.00004   1.88216
+   A14        1.88701   0.00011   0.00000   0.00139   0.00139   1.88840
+   A15        1.89132  -0.00084   0.00000  -0.00064  -0.00064   1.89068
+   A16        1.88332   0.00002   0.00000   0.00312   0.00312   1.88643
+    D1       -2.39495  -0.00079   0.00000   0.10050   0.10052  -2.29444
+    D2       -0.31029   0.00489   0.00000   0.16505   0.16500  -0.14530
+    D3        1.68308   0.00493   0.00000   0.17915   0.17941   1.86249
+    D4        0.87266  -0.00667   0.00000   0.00000  -0.00000   0.87266
+    D5        2.95733  -0.00099   0.00000   0.06455   0.06448   3.02180
+    D6       -1.33249  -0.00095   0.00000   0.07866   0.07889  -1.25360
+    D7        3.06648   0.00288   0.00000   0.05276   0.05256   3.11904
+    D8        0.04623  -0.00276   0.00000  -0.04454  -0.04434   0.00190
+    D9        1.00283   0.00096   0.00000   0.02753   0.02720   1.03003
+   D10        3.08511   0.00048   0.00000   0.02796   0.02763   3.11274
+   D11       -1.10370   0.00100   0.00000   0.02652   0.02620  -1.07751
+   D12       -1.07216   0.00014   0.00000  -0.00185  -0.00221  -1.07438
+   D13        1.01011  -0.00034   0.00000  -0.00142  -0.00178   1.00833
+   D14        3.10449   0.00018   0.00000  -0.00286  -0.00322   3.10127
+   D15        3.14133  -0.00050   0.00000  -0.01355  -0.01286   3.12847
+   D16       -1.05958  -0.00098   0.00000  -0.01312  -0.01243  -1.07201
+   D17        1.03479  -0.00046   0.00000  -0.01456  -0.01386   1.02093
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004510     0.000450     NO
+ RMS     Force            0.001655     0.000300     NO
+ Maximum Displacement     0.116012     0.001800     NO
+ RMS     Displacement     0.040560     0.001200     NO
+ Predicted change in Energy=-1.444387D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045585   -0.040493   -0.067294
+      2          6           0       -1.460986   -0.094637   -0.057146
+      3          6           0       -2.134524    1.276407   -0.152938
+      4          8           0        0.755254   -0.705875   -0.748920
+      5          8           0        0.532419    0.833875    0.812836
+      6          1           0       -1.752697   -0.732914   -0.880453
+      7          1           0       -1.756281   -0.589016    0.864887
+      8          1           0       -1.844159    1.795638   -1.060577
+      9          1           0       -3.211720    1.156064   -0.169309
+     10          1           0       -1.874599    1.901378    0.691988
+     11          1           0        1.484206    0.801274    0.766926
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507578   0.000000
+     3  C    2.548419   1.530553   0.000000
+     4  O    1.187846   2.400809   3.554639   0.000000
+     5  O    1.332724   2.364881   2.870739   2.204443   0.000000
+     6  H    2.091529   1.081817   2.170817   2.511543   3.247123
+     7  H    2.101561   1.087086   2.158435   2.987614   2.695454
+     8  H    2.815870   2.174128   1.085229   3.621001   3.175341
+     9  H    3.471627   2.154507   1.084021   4.420367   3.884198
+    10  H    2.834516   2.171717   1.082612   3.973678   2.635887
+    11  H    1.863900   3.186833   3.763922   2.258465   0.953451
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751265   0.000000
+     8  H    2.536609   3.066221   0.000000
+     9  H    2.490524   2.496632   1.753179   0.000000
+    10  H    3.070331   2.499191   1.756016   1.756479   0.000000
+    11  H    3.942732   3.527500   3.925116   4.801472   3.535168
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633144   -0.123015   -0.041774
+      2          6           0        0.749649   -0.594866   -0.413302
+      3          6           0        1.877040    0.160849    0.294141
+      4          8           0       -1.538705   -0.822929    0.276122
+      5          8           0       -0.764585    1.200018   -0.133746
+      6          1           0        0.785811   -1.652532   -0.188885
+      7          1           0        0.846647   -0.482104   -1.490164
+      8          1           0        1.793745    0.073748    1.372657
+      9          1           0        2.835859   -0.251085    0.000754
+     10          1           0        1.865670    1.212665    0.038008
+     11          1           0       -1.662680    1.424783    0.094234
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3761281           3.9386204           3.0680094
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9744027237 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999969   -0.007637    0.002007   -0.000662 Ang=  -0.91 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523056.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844753750     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000947766    0.000151418    0.001556797
+      2        6           0.000160939   -0.000809915   -0.001459383
+      3        6           0.000281003    0.000401754    0.000438033
+      4        8          -0.000603877    0.000042581   -0.000791622
+      5        8           0.000917224    0.000285170    0.000277197
+      6        1          -0.000339013   -0.000143124    0.000385873
+      7        1           0.000122967    0.000450250   -0.000141282
+      8        1           0.000051062   -0.000281917    0.000060506
+      9        1          -0.000128815    0.000006438   -0.000025979
+     10        1          -0.000062577   -0.000027799   -0.000137617
+     11        1          -0.001346679   -0.000074854   -0.000162524
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001556797 RMS     0.000579333
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001333944 RMS     0.000352984
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.44D-03 R= 9.85D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2643D-01
+ Trust test= 9.85D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01777   0.02172   0.04282   0.05807
+     Eigenvalues ---    0.06550   0.06781   0.10438   0.13636   0.16466
+     Eigenvalues ---    0.16834   0.17814   0.18912   0.21873   0.26792
+     Eigenvalues ---    0.29417   0.39230   0.41079   0.45128   0.46258
+     Eigenvalues ---    0.47136   0.47933   0.50563   0.53970   0.56468
+     Eigenvalues ---    1.118951000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.27561813D-05 EMin= 2.93357964D-03
+ Quartic linear search produced a step of  0.08384.
+ Iteration  1 RMS(Cart)=  0.00492580 RMS(Int)=  0.00005558
+ Iteration  2 RMS(Cart)=  0.00002673 RMS(Int)=  0.00005129
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005129
+ Iteration  1 RMS(Cart)=  0.00000156 RMS(Int)=  0.00000121
+ Iteration  2 RMS(Cart)=  0.00000088 RMS(Int)=  0.00000135
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84891  -0.00008  -0.00015   0.00009  -0.00006   2.84885
+    R2        2.24470   0.00007  -0.00005   0.00013   0.00008   2.24478
+    R3        2.51848   0.00006   0.00006  -0.00012  -0.00006   2.51842
+    R4        2.89233   0.00001   0.00016   0.00017   0.00033   2.89265
+    R5        2.04434  -0.00012   0.00000  -0.00091  -0.00090   2.04343
+    R6        2.05429  -0.00036  -0.00007  -0.00046  -0.00053   2.05377
+    R7        2.05079  -0.00017   0.00003  -0.00039  -0.00036   2.05043
+    R8        2.04850   0.00013  -0.00005   0.00037   0.00031   2.04882
+    R9        2.04584  -0.00014   0.00006  -0.00049  -0.00043   2.04541
+   R10        1.80176  -0.00133   0.00016  -0.00248  -0.00231   1.79945
+    A1        2.19049  -0.00091   0.00075  -0.00366  -0.00305   2.18744
+    A2        1.96510   0.00008  -0.00041   0.00158   0.00103   1.96613
+    A3        2.12731   0.00085   0.00023   0.00210   0.00220   2.12950
+    A4        1.99016  -0.00063  -0.00095  -0.00218  -0.00321   1.98694
+    A5        1.86036   0.00053  -0.00038   0.00608   0.00567   1.86603
+    A6        1.86868   0.00009   0.00108  -0.00205  -0.00111   1.86758
+    A7        1.94145   0.00011   0.00497  -0.00099   0.00401   1.94546
+    A8        1.91870   0.00003  -0.00528  -0.00015  -0.00543   1.91327
+    A9        1.87961  -0.00010   0.00077  -0.00056   0.00029   1.87990
+   A10        1.94249  -0.00038   0.00003  -0.00177  -0.00175   1.94074
+   A11        1.91643   0.00007   0.00004   0.00055   0.00059   1.91702
+   A12        1.94187   0.00017  -0.00012   0.00061   0.00049   1.94236
+   A13        1.88216   0.00009  -0.00000   0.00000  -0.00000   1.88216
+   A14        1.88840   0.00010   0.00012   0.00044   0.00056   1.88896
+   A15        1.89068  -0.00004  -0.00005   0.00020   0.00014   1.89082
+   A16        1.88643  -0.00044   0.00026  -0.00218  -0.00192   1.88452
+    D1       -2.29444   0.00020   0.00843   0.00140   0.00982  -2.28462
+    D2       -0.14530   0.00032   0.01383   0.00315   0.01697  -0.12832
+    D3        1.86249   0.00050   0.01504   0.00444   0.01950   1.88199
+    D4        0.87266  -0.00016  -0.00000   0.00000  -0.00000   0.87266
+    D5        3.02180  -0.00004   0.00541   0.00175   0.00715   3.02896
+    D6       -1.25360   0.00014   0.00661   0.00305   0.00968  -1.24392
+    D7        3.11904   0.00022   0.00441   0.00354   0.00795   3.12698
+    D8        0.00190  -0.00009  -0.00372   0.00230  -0.00142   0.00048
+    D9        1.03003   0.00023   0.00228   0.00376   0.00600   1.03604
+   D10        3.11274   0.00015   0.00232   0.00300   0.00528   3.11802
+   D11       -1.07751   0.00025   0.00220   0.00399   0.00616  -1.07135
+   D12       -1.07438  -0.00009  -0.00019  -0.00190  -0.00212  -1.07650
+   D13        1.00833  -0.00017  -0.00015  -0.00266  -0.00284   1.00549
+   D14        3.10127  -0.00008  -0.00027  -0.00166  -0.00197   3.09930
+   D15        3.12847  -0.00005  -0.00108  -0.00048  -0.00149   3.12698
+   D16       -1.07201  -0.00013  -0.00104  -0.00123  -0.00221  -1.07422
+   D17        1.02093  -0.00004  -0.00116  -0.00024  -0.00133   1.01960
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001334     0.000450     NO
+ RMS     Force            0.000355     0.000300     NO
+ Maximum Displacement     0.014396     0.001800     NO
+ RMS     Displacement     0.004939     0.001200     NO
+ Predicted change in Energy=-2.013873D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045194   -0.040810   -0.065394
+      2          6           0       -1.461287   -0.097104   -0.059257
+      3          6           0       -2.132181    1.275555   -0.153226
+      4          8           0        0.754395   -0.698257   -0.755228
+      5          8           0        0.529797    0.831512    0.817942
+      6          1           0       -1.755518   -0.738310   -0.878754
+      7          1           0       -1.757322   -0.585484    0.865403
+      8          1           0       -1.842010    1.792658   -1.061915
+      9          1           0       -3.209893    1.158115   -0.167590
+     10          1           0       -1.868947    1.900218    0.690613
+     11          1           0        1.480273    0.803606    0.767405
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507545   0.000000
+     3  C    2.545878   1.530726   0.000000
+     4  O    1.187886   2.398959   3.548332   0.000000
+     5  O    1.332692   2.365633   2.868182   2.205788   0.000000
+     6  H    2.095382   1.081338   2.173458   2.513270   3.250505
+     7  H    2.100504   1.086806   2.154435   2.991301   2.690919
+     8  H    2.813575   2.172896   1.085040   3.611099   3.175395
+     9  H    3.470368   2.155211   1.084187   4.416674   3.881137
+    10  H    2.828970   2.172047   1.082387   3.965407   2.629129
+    11  H    1.861731   3.185502   3.757675   2.258518   0.952228
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750840   0.000000
+     8  H    2.539061   3.062236   0.000000
+     9  H    2.493469   2.493426   1.753159   0.000000
+    10  H    3.072070   2.494339   1.756033   1.756521   0.000000
+    11  H    3.944324   3.524372   3.919465   4.795576   3.525015
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633244   -0.122753   -0.045289
+      2          6           0        0.749623   -0.595048   -0.415843
+      3          6           0        1.873491    0.161252    0.296935
+      4          8           0       -1.535049   -0.824744    0.278794
+      5          8           0       -0.764767    1.200425   -0.134556
+      6          1           0        0.788053   -1.654387   -0.202262
+      7          1           0        0.850556   -0.470637   -1.490776
+      8          1           0        1.788514    0.066049    1.374444
+      9          1           0        2.834650   -0.244797    0.002388
+     10          1           0        1.857992    1.214464    0.047806
+     11          1           0       -1.660457    1.423165    0.099674
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3505360           3.9477241           3.0741001
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0219539476 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.000951    0.000151   -0.000430 Ang=  -0.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844773399     A.U. after   11 cycles
+            NFock= 11  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000071341    0.000396898   -0.000462235
+      2        6           0.000091665   -0.000131847    0.000859760
+      3        6           0.000001734    0.000170028   -0.000383964
+      4        8           0.000074361    0.000031391   -0.000042962
+      5        8          -0.000151888   -0.000360430    0.000185887
+      6        1          -0.000022279   -0.000000037   -0.000045699
+      7        1           0.000007132   -0.000047263   -0.000033201
+      8        1          -0.000021962    0.000003748   -0.000022354
+      9        1          -0.000014010   -0.000004728   -0.000029336
+     10        1           0.000011089   -0.000055476   -0.000032205
+     11        1           0.000095498   -0.000002284    0.000006307
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000859760 RMS     0.000215669
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000445054 RMS     0.000114679
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.96D-05 DEPred=-2.01D-05 R= 9.76D-01
+ TightC=F SS=  1.41D+00  RLast= 3.49D-02 DXNew= 2.7941D+00 1.0483D-01
+ Trust test= 9.76D-01 RLast= 3.49D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01778   0.02177   0.04287   0.05815
+     Eigenvalues ---    0.06555   0.06764   0.10429   0.13571   0.16463
+     Eigenvalues ---    0.16893   0.17768   0.19029   0.21808   0.27042
+     Eigenvalues ---    0.29507   0.39260   0.40870   0.45071   0.46262
+     Eigenvalues ---    0.47126   0.47996   0.51499   0.53868   0.56242
+     Eigenvalues ---    1.118811000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.81001686D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99843    0.00157
+ Iteration  1 RMS(Cart)=  0.00053741 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000037
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84885  -0.00005   0.00000  -0.00007  -0.00007   2.84878
+    R2        2.24478   0.00005  -0.00000   0.00005   0.00005   2.24483
+    R3        2.51842  -0.00013   0.00000  -0.00020  -0.00020   2.51822
+    R4        2.89265   0.00014  -0.00000   0.00035   0.00035   2.89300
+    R5        2.04343   0.00004   0.00000   0.00015   0.00015   2.04358
+    R6        2.05377  -0.00001   0.00000  -0.00006  -0.00005   2.05371
+    R7        2.05043   0.00001   0.00000   0.00002   0.00002   2.05044
+    R8        2.04882   0.00001  -0.00000   0.00002   0.00002   2.04884
+    R9        2.04541  -0.00005   0.00000  -0.00009  -0.00009   2.04533
+   R10        1.79945   0.00010   0.00000   0.00018   0.00018   1.79963
+    A1        2.18744   0.00011   0.00000   0.00037   0.00037   2.18782
+    A2        1.96613  -0.00009  -0.00000  -0.00024  -0.00024   1.96589
+    A3        2.12950  -0.00002  -0.00000  -0.00012  -0.00012   2.12939
+    A4        1.98694  -0.00009   0.00001  -0.00050  -0.00050   1.98645
+    A5        1.86603   0.00005  -0.00001  -0.00006  -0.00007   1.86596
+    A6        1.86758   0.00001   0.00000   0.00046   0.00046   1.86803
+    A7        1.94546  -0.00018  -0.00001  -0.00032  -0.00032   1.94514
+    A8        1.91327   0.00024   0.00001   0.00055   0.00055   1.91382
+    A9        1.87990  -0.00002  -0.00000  -0.00009  -0.00009   1.87980
+   A10        1.94074   0.00002   0.00000  -0.00000  -0.00000   1.94074
+   A11        1.91702   0.00000  -0.00000  -0.00002  -0.00002   1.91699
+   A12        1.94236  -0.00005  -0.00000  -0.00018  -0.00018   1.94218
+   A13        1.88216  -0.00002   0.00000  -0.00015  -0.00015   1.88201
+   A14        1.88896   0.00002  -0.00000   0.00015   0.00014   1.88911
+   A15        1.89082   0.00003  -0.00000   0.00022   0.00022   1.89104
+   A16        1.88452   0.00002   0.00000   0.00012   0.00013   1.88464
+    D1       -2.28462   0.00023  -0.00002   0.00107   0.00106  -2.28356
+    D2       -0.12832  -0.00003  -0.00003   0.00030   0.00027  -0.12805
+    D3        1.88199  -0.00002  -0.00003   0.00038   0.00035   1.88234
+    D4        0.87266   0.00045   0.00000   0.00000   0.00000   0.87266
+    D5        3.02896   0.00019  -0.00001  -0.00078  -0.00079   3.02817
+    D6       -1.24392   0.00019  -0.00002  -0.00069  -0.00071  -1.24463
+    D7        3.12698  -0.00011  -0.00001   0.00033   0.00032   3.12730
+    D8        0.00048   0.00009   0.00000  -0.00071  -0.00071  -0.00023
+    D9        1.03604  -0.00008  -0.00001  -0.00011  -0.00012   1.03591
+   D10        3.11802  -0.00010  -0.00001  -0.00032  -0.00032   3.11770
+   D11       -1.07135  -0.00009  -0.00001  -0.00017  -0.00018  -1.07153
+   D12       -1.07650   0.00006   0.00000   0.00056   0.00057  -1.07593
+   D13        1.00549   0.00005   0.00000   0.00036   0.00037   1.00586
+   D14        3.09930   0.00005   0.00000   0.00051   0.00051   3.09981
+   D15        3.12698   0.00005   0.00000   0.00053   0.00053   3.12751
+   D16       -1.07422   0.00003   0.00000   0.00032   0.00033  -1.07389
+   D17        1.01960   0.00004   0.00000   0.00047   0.00047   1.02007
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000141     0.000450     YES
+ RMS     Force            0.000050     0.000300     YES
+ Maximum Displacement     0.001375     0.001800     YES
+ RMS     Displacement     0.000537     0.001200     YES
+ Predicted change in Energy=-2.418902D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5075         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3327         -DE/DX =   -0.0001              !
+ ! R4    R(2,3)                  1.5307         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0813         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0868         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.085          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0824         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9522         -DE/DX =    0.0001              !
+ ! A1    A(2,1,4)              125.3312         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              112.6509         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.0116         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              113.8435         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.9157         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.0042         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.4668         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              109.622          -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              107.7102         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1963         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.837          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.289          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.84           -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2295         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3359         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.9748         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -130.8989         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)             -7.3524         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            107.8299         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             49.9998         -DE/DX =    0.0004              !
+ ! D5    D(5,1,2,6)            173.5464         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)            -71.2714         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           179.1628         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)             0.0275         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             59.3605         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.6496         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -61.3837         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.6787         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             57.6104         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           177.5771         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.1627         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -61.5482         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            58.4185         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02584919 RMS(Int)=  0.02007866
+ Iteration  2 RMS(Cart)=  0.00056699 RMS(Int)=  0.02007406
+ Iteration  3 RMS(Cart)=  0.00000176 RMS(Int)=  0.02007406
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02007406
+ Iteration  1 RMS(Cart)=  0.01473274 RMS(Int)=  0.01141853
+ Iteration  2 RMS(Cart)=  0.00839158 RMS(Int)=  0.01274193
+ Iteration  3 RMS(Cart)=  0.00477638 RMS(Int)=  0.01445963
+ Iteration  4 RMS(Cart)=  0.00271797 RMS(Int)=  0.01564913
+ Iteration  5 RMS(Cart)=  0.00154649 RMS(Int)=  0.01637859
+ Iteration  6 RMS(Cart)=  0.00087990 RMS(Int)=  0.01680825
+ Iteration  7 RMS(Cart)=  0.00050062 RMS(Int)=  0.01705704
+ Iteration  8 RMS(Cart)=  0.00028483 RMS(Int)=  0.01719992
+ Iteration  9 RMS(Cart)=  0.00016205 RMS(Int)=  0.01728164
+ Iteration 10 RMS(Cart)=  0.00009220 RMS(Int)=  0.01732826
+ Iteration 11 RMS(Cart)=  0.00005246 RMS(Int)=  0.01735483
+ Iteration 12 RMS(Cart)=  0.00002984 RMS(Int)=  0.01736996
+ Iteration 13 RMS(Cart)=  0.00001698 RMS(Int)=  0.01737857
+ Iteration 14 RMS(Cart)=  0.00000966 RMS(Int)=  0.01738348
+ Iteration 15 RMS(Cart)=  0.00000550 RMS(Int)=  0.01738627
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.01738785
+ Iteration 17 RMS(Cart)=  0.00000178 RMS(Int)=  0.01738876
+ Iteration 18 RMS(Cart)=  0.00000101 RMS(Int)=  0.01738927
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01738956
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.049746   -0.000014   -0.085654
+      2          6           0       -1.454527   -0.079573   -0.024619
+      3          6           0       -2.150493    1.275977   -0.173482
+      4          8           0        0.743302   -0.635648   -0.811090
+      5          8           0        0.559095    0.771501    0.874872
+      6          1           0       -1.772663   -0.702798   -0.849193
+      7          1           0       -1.706020   -0.596792    0.897645
+      8          1           0       -1.875117    1.758194   -1.105757
+      9          1           0       -3.226026    1.139002   -0.175652
+     10          1           0       -1.893284    1.941123    0.640835
+     11          1           0        1.508487    0.730727    0.812095
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507611   0.000000
+     3  C    2.544979   1.531027   0.000000
+     4  O    1.187984   2.399627   3.526315   0.000000
+     5  O    1.333147   2.363912   2.948797   2.203739   0.000000
+     6  H    2.097158   1.081454   2.124827   2.517149   3.253160
+     7  H    2.098984   1.086893   2.202756   2.986714   2.646410
+     8  H    2.799465   2.173279   1.085128   3.559975   3.289657
+     9  H    3.469314   2.155445   1.084222   4.394169   3.945351
+    10  H    2.840980   2.172222   1.082445   3.962250   2.727078
+    11  H    1.862220   3.183729   3.828419   2.255486   0.952339
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751320   0.000000
+     8  H    2.476450   3.096478   0.000000
+     9  H    2.440932   2.544674   1.753126   0.000000
+    10  H    3.037277   2.557740   1.756239   1.756772   0.000000
+    11  H    3.947254   3.478891   4.022763   4.853653   3.614753
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.620627   -0.123352   -0.020710
+      2          6           0        0.762618   -0.511283   -0.477913
+      3          6           0        1.885897    0.157502    0.318965
+      4          8           0       -1.483441   -0.882216    0.280923
+      5          8           0       -0.841964    1.187484   -0.120717
+      6          1           0        0.854378   -1.579813   -0.338753
+      7          1           0        0.809958   -0.311056   -1.545154
+      8          1           0        1.804153   -0.067872    1.377279
+      9          1           0        2.847690   -0.206436   -0.024606
+     10          1           0        1.865907    1.233109    0.199139
+     11          1           0       -1.746174    1.352716    0.128385
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2684667           3.8972465           3.0738014
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7413525223 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.79D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999591   -0.024698   -0.003103   -0.014047 Ang=  -3.28 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522970.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843431081     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001477314   -0.012947219    0.010936047
+      2        6          -0.000952326    0.001848214   -0.013916712
+      3        6          -0.000088744    0.001021002    0.008255356
+      4        8          -0.000295429    0.004626397   -0.004593775
+      5        8          -0.001157119    0.004261113   -0.002829099
+      6        1           0.002947521   -0.004468888    0.001253013
+      7        1          -0.001957124    0.005141538    0.000660154
+      8        1           0.000593177   -0.001228180   -0.000013070
+      9        1           0.000035294    0.000318426    0.000162499
+     10        1          -0.000539756    0.001331389    0.000146424
+     11        1          -0.000062809    0.000096207   -0.000060835
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013916712 RMS     0.004578357
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007078980 RMS     0.002329435
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01778   0.02183   0.04320   0.05803
+     Eigenvalues ---    0.06571   0.06765   0.10431   0.13584   0.16466
+     Eigenvalues ---    0.16896   0.17754   0.19040   0.21695   0.27016
+     Eigenvalues ---    0.29469   0.39276   0.40848   0.45048   0.46263
+     Eigenvalues ---    0.47114   0.47993   0.51490   0.53873   0.56236
+     Eigenvalues ---    1.118791000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64800371D-03 EMin= 2.93302567D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04155766 RMS(Int)=  0.00186531
+ Iteration  2 RMS(Cart)=  0.00200261 RMS(Int)=  0.00056202
+ Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00056202
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056202
+ Iteration  1 RMS(Cart)=  0.00002676 RMS(Int)=  0.00002006
+ Iteration  2 RMS(Cart)=  0.00001520 RMS(Int)=  0.00002239
+ Iteration  3 RMS(Cart)=  0.00000863 RMS(Int)=  0.00002540
+ Iteration  4 RMS(Cart)=  0.00000490 RMS(Int)=  0.00002749
+ Iteration  5 RMS(Cart)=  0.00000279 RMS(Int)=  0.00002876
+ Iteration  6 RMS(Cart)=  0.00000158 RMS(Int)=  0.00002951
+ Iteration  7 RMS(Cart)=  0.00000090 RMS(Int)=  0.00002995
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84897  -0.00039   0.00000  -0.00151  -0.00151   2.84746
+    R2        2.24497   0.00016   0.00000  -0.00018  -0.00018   2.24479
+    R3        2.51928  -0.00003   0.00000  -0.00085  -0.00085   2.51843
+    R4        2.89322   0.00045   0.00000   0.00425   0.00425   2.89748
+    R5        2.04365   0.00075   0.00000   0.00074   0.00074   2.04439
+    R6        2.05393  -0.00143   0.00000  -0.00207  -0.00207   2.05186
+    R7        2.05059  -0.00038   0.00000  -0.00010  -0.00010   2.05050
+    R8        2.04888  -0.00008   0.00000  -0.00012  -0.00012   2.04876
+    R9        2.04552   0.00080   0.00000   0.00011   0.00011   2.04563
+   R10        1.79966  -0.00006   0.00000   0.00051   0.00051   1.80017
+    A1        2.18830   0.00086   0.00000   0.00870   0.00701   2.19532
+    A2        1.96339  -0.00139   0.00000  -0.00293  -0.00461   1.95878
+    A3        2.12534   0.00117   0.00000   0.00538   0.00369   2.12903
+    A4        1.98549  -0.00011   0.00000  -0.01509  -0.01572   1.96977
+    A5        1.86823  -0.00273   0.00000  -0.00278  -0.00294   1.86529
+    A6        1.86538   0.00261   0.00000   0.01640   0.01506   1.88043
+    A7        1.87798   0.00628   0.00000   0.05605   0.05644   1.93442
+    A8        1.98084  -0.00602   0.00000  -0.05891  -0.05880   1.92204
+    A9        1.88039   0.00002   0.00000   0.00770   0.00850   1.88889
+   A10        1.94081  -0.00232   0.00000  -0.00278  -0.00278   1.93803
+   A11        1.91694   0.00044   0.00000   0.00110   0.00110   1.91804
+   A12        1.94217   0.00206   0.00000  -0.00086  -0.00086   1.94131
+   A13        1.88195   0.00058   0.00000  -0.00044  -0.00044   1.88151
+   A14        1.88910   0.00011   0.00000   0.00258   0.00258   1.89168
+   A15        1.89110  -0.00088   0.00000   0.00049   0.00049   1.89159
+   A16        1.88453   0.00001   0.00000   0.00160   0.00160   1.88613
+    D1       -2.21216  -0.00090   0.00000   0.10651   0.10648  -2.10568
+    D2       -0.14015   0.00501   0.00000   0.16535   0.16529   0.02514
+    D3        1.87073   0.00498   0.00000   0.18078   0.18102   2.05174
+    D4        1.04720  -0.00708   0.00000   0.00000  -0.00000   1.04719
+    D5        3.11920  -0.00117   0.00000   0.05884   0.05881  -3.10517
+    D6       -1.15310  -0.00120   0.00000   0.07427   0.07454  -1.07857
+    D7        3.07786   0.00305   0.00000   0.05887   0.05872   3.13659
+    D8        0.04919  -0.00286   0.00000  -0.04355  -0.04341   0.00578
+    D9        1.00541   0.00090   0.00000   0.02536   0.02497   1.03038
+   D10        3.08713   0.00044   0.00000   0.02377   0.02338   3.11051
+   D11       -1.10207   0.00094   0.00000   0.02456   0.02417  -1.07790
+   D12       -1.06101   0.00014   0.00000   0.00020  -0.00007  -1.06108
+   D13        1.02071  -0.00031   0.00000  -0.00139  -0.00166   1.01905
+   D14        3.11470   0.00019   0.00000  -0.00060  -0.00087   3.11383
+   D15       -3.13980  -0.00047   0.00000  -0.01155  -0.01089   3.13250
+   D16       -1.05807  -0.00093   0.00000  -0.01314  -0.01248  -1.07055
+   D17        1.03591  -0.00042   0.00000  -0.01235  -0.01169   1.02422
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004527     0.000450     NO
+ RMS     Force            0.001670     0.000300     NO
+ Maximum Displacement     0.135152     0.001800     NO
+ RMS     Displacement     0.041973     0.001200     NO
+ Predicted change in Energy=-1.451323D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043007   -0.018210   -0.078168
+      2          6           0       -1.461002   -0.097948   -0.032544
+      3          6           0       -2.134696    1.272009   -0.175001
+      4          8           0        0.743892   -0.564128   -0.866720
+      5          8           0        0.537359    0.743275    0.897456
+      6          1           0       -1.764683   -0.761019   -0.831608
+      7          1           0       -1.739593   -0.554831    0.912231
+      8          1           0       -1.858851    1.746344   -1.111115
+      9          1           0       -3.212568    1.155680   -0.167344
+     10          1           0       -1.856814    1.931792    0.636958
+     11          1           0        1.486450    0.748737    0.815854
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506812   0.000000
+     3  C    2.533068   1.533278   0.000000
+     4  O    1.187890   2.403067   3.483698   0.000000
+     5  O    1.332698   2.359238   2.927388   2.205511   0.000000
+     6  H    2.094560   1.081844   2.168236   2.516535   3.248378
+     7  H    2.108676   1.085797   2.162297   3.054907   2.621032
+     8  H    2.792435   2.173249   1.085077   3.488880   3.283645
+     9  H    3.461898   2.158179   1.084158   4.370405   3.919927
+    10  H    2.814824   2.173648   1.082501   3.905680   2.685609
+    11  H    1.863064   3.181843   3.790555   2.259660   0.952608
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756165   0.000000
+     8  H    2.524651   3.066522   0.000000
+     9  H    2.492258   2.502196   1.752751   0.000000
+    10  H    3.068616   2.504558   1.757884   1.757078   0.000000
+    11  H    3.945042   3.480795   3.987413   4.817992   3.550920
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623688   -0.129193   -0.058405
+      2          6           0        0.766353   -0.502314   -0.504556
+      3          6           0        1.860899    0.151800    0.346939
+      4          8           0       -1.464018   -0.887018    0.303020
+      5          8           0       -0.837849    1.184665   -0.121620
+      6          1           0        0.833201   -1.580941   -0.454741
+      7          1           0        0.872028   -0.203116   -1.542954
+      8          1           0        1.763629   -0.130281    1.390185
+      9          1           0        2.837347   -0.172763    0.005461
+     10          1           0        1.817204    1.231323    0.279637
+     11          1           0       -1.729859    1.352844    0.167340
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1317555           3.9415133           3.1219736
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9949764168 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999955   -0.009121    0.002244   -0.001540 Ang=  -1.09 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872661     A.U. after   12 cycles
+            NFock= 12  Conv=0.34D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000495369   -0.000647441    0.001321828
+      2        6          -0.000142568   -0.000181376   -0.002307410
+      3        6           0.000167526   -0.000500946    0.000401374
+      4        8          -0.000614994    0.000280139   -0.000461300
+      5        8           0.000549171    0.000499160    0.000220973
+      6        1          -0.000132439   -0.000157368    0.000497122
+      7        1          -0.000050724    0.000547466    0.000041399
+      8        1           0.000096584   -0.000055403    0.000085117
+      9        1           0.000052267    0.000003534    0.000152149
+     10        1          -0.000046255    0.000165635    0.000073932
+     11        1          -0.000373936    0.000046601   -0.000025183
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002307410 RMS     0.000559085
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000889906 RMS     0.000288258
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.44D-03 DEPred=-1.45D-03 R= 9.93D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2598D-01
+ Trust test= 9.93D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01777   0.02170   0.04347   0.05842
+     Eigenvalues ---    0.06574   0.06769   0.10351   0.13577   0.16464
+     Eigenvalues ---    0.16890   0.17729   0.18904   0.21792   0.27196
+     Eigenvalues ---    0.29532   0.39285   0.40872   0.45073   0.46255
+     Eigenvalues ---    0.47115   0.47992   0.51524   0.53888   0.56243
+     Eigenvalues ---    1.118901000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.49833791D-05 EMin= 2.93370291D-03
+ Quartic linear search produced a step of  0.09359.
+ Iteration  1 RMS(Cart)=  0.00482901 RMS(Int)=  0.00006278
+ Iteration  2 RMS(Cart)=  0.00002666 RMS(Int)=  0.00005897
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005897
+ Iteration  1 RMS(Cart)=  0.00000236 RMS(Int)=  0.00000177
+ Iteration  2 RMS(Cart)=  0.00000134 RMS(Int)=  0.00000197
+ Iteration  3 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000224
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84746   0.00003  -0.00014  -0.00012  -0.00026   2.84720
+    R2        2.24479  -0.00019  -0.00002  -0.00005  -0.00007   2.24472
+    R3        2.51843   0.00052  -0.00008   0.00062   0.00054   2.51897
+    R4        2.89748  -0.00053   0.00040  -0.00118  -0.00078   2.89670
+    R5        2.04439  -0.00023   0.00007  -0.00108  -0.00101   2.04338
+    R6        2.05186  -0.00018  -0.00019   0.00003  -0.00016   2.05170
+    R7        2.05050  -0.00007  -0.00001  -0.00005  -0.00006   2.05044
+    R8        2.04876  -0.00005  -0.00001  -0.00005  -0.00006   2.04870
+    R9        2.04563   0.00014   0.00001   0.00002   0.00003   2.04566
+   R10        1.80017  -0.00037   0.00005  -0.00061  -0.00056   1.79961
+    A1        2.19532  -0.00089   0.00066  -0.00333  -0.00284   2.19248
+    A2        1.95878   0.00046  -0.00043   0.00213   0.00153   1.96031
+    A3        2.12903   0.00043   0.00035   0.00119   0.00136   2.13040
+    A4        1.96977  -0.00019  -0.00147  -0.00046  -0.00201   1.96776
+    A5        1.86529   0.00023  -0.00027   0.00502   0.00472   1.87001
+    A6        1.88043   0.00009   0.00141  -0.00239  -0.00113   1.87930
+    A7        1.93442   0.00032   0.00528   0.00004   0.00536   1.93978
+    A8        1.92204  -0.00043  -0.00550  -0.00195  -0.00745   1.91459
+    A9        1.88889  -0.00002   0.00080  -0.00015   0.00073   1.88963
+   A10        1.93803  -0.00012  -0.00026   0.00064   0.00038   1.93841
+   A11        1.91804  -0.00003   0.00010  -0.00017  -0.00007   1.91797
+   A12        1.94131   0.00017  -0.00008  -0.00009  -0.00017   1.94114
+   A13        1.88151   0.00012  -0.00004   0.00081   0.00077   1.88228
+   A14        1.89168  -0.00004   0.00024  -0.00038  -0.00014   1.89154
+   A15        1.89159  -0.00010   0.00005  -0.00080  -0.00076   1.89083
+   A16        1.88613  -0.00003   0.00015  -0.00028  -0.00013   1.88600
+    D1       -2.10568  -0.00007   0.00996  -0.00075   0.00921  -2.09647
+    D2        0.02514   0.00038   0.01547   0.00247   0.01793   0.04308
+    D3        2.05174   0.00052   0.01694   0.00365   0.02061   2.07236
+    D4        1.04719  -0.00053  -0.00000   0.00000   0.00000   1.04719
+    D5       -3.10517  -0.00008   0.00550   0.00322   0.00872  -3.09645
+    D6       -1.07857   0.00006   0.00698   0.00440   0.01140  -1.06716
+    D7        3.13659   0.00028   0.00550   0.00203   0.00752  -3.13908
+    D8        0.00578  -0.00015  -0.00406   0.00278  -0.00128   0.00450
+    D9        1.03038   0.00022   0.00234   0.00372   0.00602   1.03640
+   D10        3.11051   0.00027   0.00219   0.00502   0.00716   3.11768
+   D11       -1.07790   0.00024   0.00226   0.00383   0.00606  -1.07184
+   D12       -1.06108  -0.00018  -0.00001  -0.00243  -0.00247  -1.06355
+   D13        1.01905  -0.00012  -0.00016  -0.00113  -0.00132   1.01773
+   D14        3.11383  -0.00016  -0.00008  -0.00231  -0.00243   3.11140
+   D15        3.13250  -0.00009  -0.00102  -0.00101  -0.00196   3.13054
+   D16       -1.07055  -0.00003  -0.00117   0.00029  -0.00081  -1.07136
+   D17        1.02422  -0.00007  -0.00109  -0.00089  -0.00192   1.02230
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000890     0.000450     NO
+ RMS     Force            0.000263     0.000300     YES
+ Maximum Displacement     0.014617     0.001800     NO
+ RMS     Displacement     0.004840     0.001200     NO
+ Predicted change in Energy=-1.844142D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042580   -0.019007   -0.076838
+      2          6           0       -1.461348   -0.099959   -0.035454
+      3          6           0       -2.132718    1.270875   -0.176010
+      4          8           0        0.742701   -0.556393   -0.871850
+      5          8           0        0.535771    0.739881    0.901781
+      6          1           0       -1.766625   -0.767008   -0.829859
+      7          1           0       -1.741347   -0.549100    0.912515
+      8          1           0       -1.858578    1.745154   -1.112616
+      9          1           0       -3.210737    1.156553   -0.164521
+     10          1           0       -1.851476    1.929922    0.635413
+     11          1           0        1.484277    0.750784    0.817439
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506674   0.000000
+     3  C    2.530919   1.532867   0.000000
+     4  O    1.187854   2.401191   3.477231   0.000000
+     5  O    1.332983   2.360556   2.926504   2.206562   0.000000
+     6  H    2.097563   1.081308   2.171292   2.518499   3.251202
+     7  H    2.107657   1.085713   2.156471   3.058513   2.616649
+     8  H    2.792759   2.173134   1.085045   3.481629   3.286530
+     9  H    3.460304   2.157740   1.084125   4.366253   3.917517
+    10  H    2.809461   2.173173   1.082519   3.896583   2.680689
+    11  H    1.863008   3.182435   3.786831   2.261050   0.952311
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756129   0.000000
+     8  H    2.529697   3.062433   0.000000
+     9  H    2.495640   2.495669   1.753188   0.000000
+    10  H    3.070448   2.496891   1.757781   1.756584   0.000000
+    11  H    3.947866   3.478992   3.986046   4.813736   3.542703
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623694   -0.129360   -0.061680
+      2          6           0        0.766895   -0.501344   -0.506601
+      3          6           0        1.857697    0.152168    0.349409
+      4          8           0       -1.459445   -0.889804    0.304709
+      5          8           0       -0.839822    1.184618   -0.121615
+      6          1           0        0.835693   -1.579816   -0.469279
+      7          1           0        0.876840   -0.188894   -1.540555
+      8          1           0        1.761611   -0.136880    1.390822
+      9          1           0        2.835776   -0.164735    0.005520
+     10          1           0        1.808812    1.231894    0.288995
+     11          1           0       -1.729983    1.351133    0.172974
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1092858           3.9491002           3.1272285
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0280641771 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999999   -0.001229    0.000120   -0.000756 Ang=  -0.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844890793     A.U. after   11 cycles
+            NFock= 11  Conv=0.67D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000042910    0.000016359   -0.000158984
+      2        6          -0.000037410    0.000205334    0.000209599
+      3        6          -0.000025468   -0.000246459   -0.000292102
+      4        8          -0.000017104    0.000050521    0.000021686
+      5        8           0.000078909   -0.000072427    0.000077491
+      6        1           0.000013558   -0.000001735    0.000023460
+      7        1          -0.000056275   -0.000050493   -0.000012822
+      8        1          -0.000000236    0.000029247    0.000037849
+      9        1           0.000016215    0.000012765    0.000036308
+     10        1           0.000024061    0.000063174    0.000071948
+     11        1          -0.000039161   -0.000006285   -0.000014432
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000292102 RMS     0.000096069
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000123222 RMS     0.000047224
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.81D-05 DEPred=-1.84D-05 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 3.70D-02 DXNew= 2.7941D+00 1.1105D-01
+ Trust test= 9.83D-01 RLast= 3.70D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01773   0.02209   0.04391   0.05855
+     Eigenvalues ---    0.06567   0.06771   0.10348   0.13572   0.16462
+     Eigenvalues ---    0.16856   0.17790   0.18972   0.21776   0.27061
+     Eigenvalues ---    0.29490   0.39270   0.40934   0.45061   0.46207
+     Eigenvalues ---    0.47079   0.47955   0.51299   0.53864   0.56242
+     Eigenvalues ---    1.118451000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.36785582D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99795    0.00205
+ Iteration  1 RMS(Cart)=  0.00033947 RMS(Int)=  0.00000013
+ Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000005
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000031
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84720   0.00007   0.00000   0.00017   0.00017   2.84737
+    R2        2.24472  -0.00005   0.00000  -0.00003  -0.00003   2.24469
+    R3        2.51897   0.00002  -0.00000   0.00004   0.00004   2.51901
+    R4        2.89670  -0.00012   0.00000  -0.00032  -0.00032   2.89638
+    R5        2.04338  -0.00002   0.00000  -0.00002  -0.00001   2.04336
+    R6        2.05170   0.00002   0.00000   0.00001   0.00001   2.05171
+    R7        2.05044  -0.00002   0.00000  -0.00004  -0.00004   2.05040
+    R8        2.04870  -0.00002   0.00000  -0.00005  -0.00005   2.04865
+    R9        2.04566   0.00010  -0.00000   0.00021   0.00021   2.04587
+   R10        1.79961  -0.00004   0.00000  -0.00010  -0.00010   1.79951
+    A1        2.19248  -0.00001   0.00001  -0.00007  -0.00006   2.19241
+    A2        1.96031   0.00006  -0.00000   0.00012   0.00012   1.96043
+    A3        2.13040  -0.00005  -0.00000  -0.00005  -0.00006   2.13034
+    A4        1.96776   0.00007   0.00000   0.00030   0.00031   1.96806
+    A5        1.87001  -0.00004  -0.00001  -0.00040  -0.00041   1.86961
+    A6        1.87930   0.00001   0.00000   0.00048   0.00048   1.87978
+    A7        1.93978  -0.00006  -0.00001  -0.00013  -0.00014   1.93963
+    A8        1.91459   0.00003   0.00002   0.00011   0.00013   1.91472
+    A9        1.88963  -0.00002  -0.00000  -0.00038  -0.00038   1.88925
+   A10        1.93841   0.00005  -0.00000   0.00032   0.00032   1.93873
+   A11        1.91797   0.00001   0.00000   0.00001   0.00001   1.91798
+   A12        1.94114  -0.00001   0.00000  -0.00009  -0.00008   1.94105
+   A13        1.88228  -0.00000  -0.00000   0.00019   0.00018   1.88246
+   A14        1.89154  -0.00003   0.00000  -0.00022  -0.00022   1.89132
+   A15        1.89083  -0.00001   0.00000  -0.00022  -0.00022   1.89061
+   A16        1.88600  -0.00003   0.00000  -0.00022  -0.00022   1.88578
+    D1       -2.09647   0.00008  -0.00002   0.00065   0.00063  -2.09584
+    D2        0.04308   0.00002  -0.00004   0.00039   0.00036   0.04343
+    D3        2.07236  -0.00002  -0.00004  -0.00001  -0.00005   2.07231
+    D4        1.04719   0.00012  -0.00000   0.00000   0.00000   1.04720
+    D5       -3.09645   0.00006  -0.00002  -0.00025  -0.00027  -3.09671
+    D6       -1.06716   0.00003  -0.00002  -0.00066  -0.00068  -1.06784
+    D7       -3.13908  -0.00002  -0.00002   0.00064   0.00063  -3.13845
+    D8        0.00450   0.00003   0.00000   0.00002   0.00003   0.00453
+    D9        1.03640  -0.00006  -0.00001  -0.00001  -0.00002   1.03638
+   D10        3.11768  -0.00002  -0.00001   0.00044   0.00042   3.11810
+   D11       -1.07184  -0.00005  -0.00001   0.00011   0.00010  -1.07174
+   D12       -1.06355  -0.00001   0.00001   0.00039   0.00040  -1.06315
+   D13        1.01773   0.00002   0.00000   0.00083   0.00084   1.01857
+   D14        3.11140   0.00000   0.00000   0.00051   0.00051   3.11191
+   D15        3.13054   0.00003   0.00000   0.00088   0.00088   3.13142
+   D16       -1.07136   0.00006   0.00000   0.00132   0.00132  -1.07004
+   D17        1.02230   0.00004   0.00000   0.00099   0.00100   1.02330
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000119     0.000450     YES
+ RMS     Force            0.000038     0.000300     YES
+ Maximum Displacement     0.001251     0.001800     YES
+ RMS     Displacement     0.000339     0.001200     YES
+ Predicted change in Energy=-1.687301D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5067         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5329         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0813         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0857         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.085          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0825         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6196         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.3176         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.0627         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.7442         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              107.144          -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.676          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.141          -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              109.698          -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              108.2676         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0629         -DE/DX =    0.0001              !
+ ! A11   A(2,3,9)              109.8915         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.2189         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.8467         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3772         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3365         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0598         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -120.1189         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)              2.4681         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            118.7374         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             59.9998         -DE/DX =    0.0001              !
+ ! D5    D(5,1,2,6)           -177.4132         -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            -61.1439         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)          -179.8559         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.258          -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             59.3812         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.6298         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.4119         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -60.9368         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.3118         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.27           -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.3669         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -61.3846         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            58.5737         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02673382 RMS(Int)=  0.02006528
+ Iteration  2 RMS(Cart)=  0.00058582 RMS(Int)=  0.02006040
+ Iteration  3 RMS(Cart)=  0.00000186 RMS(Int)=  0.02006040
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02006040
+ Iteration  1 RMS(Cart)=  0.01519181 RMS(Int)=  0.01139600
+ Iteration  2 RMS(Cart)=  0.00863357 RMS(Int)=  0.01271738
+ Iteration  3 RMS(Cart)=  0.00490522 RMS(Int)=  0.01442980
+ Iteration  4 RMS(Cart)=  0.00278695 RMS(Int)=  0.01561390
+ Iteration  5 RMS(Cart)=  0.00158352 RMS(Int)=  0.01633908
+ Iteration  6 RMS(Cart)=  0.00089978 RMS(Int)=  0.01676565
+ Iteration  7 RMS(Cart)=  0.00051128 RMS(Int)=  0.01701234
+ Iteration  8 RMS(Cart)=  0.00029053 RMS(Int)=  0.01715384
+ Iteration  9 RMS(Cart)=  0.00016510 RMS(Int)=  0.01723466
+ Iteration 10 RMS(Cart)=  0.00009382 RMS(Int)=  0.01728072
+ Iteration 11 RMS(Cart)=  0.00005331 RMS(Int)=  0.01730694
+ Iteration 12 RMS(Cart)=  0.00003029 RMS(Int)=  0.01732185
+ Iteration 13 RMS(Cart)=  0.00001722 RMS(Int)=  0.01733033
+ Iteration 14 RMS(Cart)=  0.00000978 RMS(Int)=  0.01733515
+ Iteration 15 RMS(Cart)=  0.00000556 RMS(Int)=  0.01733789
+ Iteration 16 RMS(Cart)=  0.00000316 RMS(Int)=  0.01733944
+ Iteration 17 RMS(Cart)=  0.00000180 RMS(Int)=  0.01734033
+ Iteration 18 RMS(Cart)=  0.00000102 RMS(Int)=  0.01734083
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01734112
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047162    0.026535   -0.090443
+      2          6           0       -1.453318   -0.078258   -0.000043
+      3          6           0       -2.153835    1.270790   -0.197301
+      4          8           0        0.728451   -0.487596   -0.916662
+      5          8           0        0.571036    0.672452    0.952069
+      6          1           0       -1.777927   -0.727876   -0.801231
+      7          1           0       -1.691616   -0.557337    0.944792
+      8          1           0       -1.892181    1.710279   -1.154289
+      9          1           0       -3.229156    1.134449   -0.177065
+     10          1           0       -1.884553    1.970060    0.584255
+     11          1           0        1.518436    0.668203    0.855918
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506849   0.000000
+     3  C    2.530608   1.532829   0.000000
+     4  O    1.187908   2.401638   3.452097   0.000000
+     5  O    1.333598   2.359681   3.017281   2.205141   0.000000
+     6  H    2.098882   1.081331   2.121486   2.520514   3.248478
+     7  H    2.106174   1.085826   2.204557   3.053949   2.575273
+     8  H    2.779895   2.173419   1.085098   3.428532   3.403126
+     9  H    3.459659   2.157683   1.084120   4.340586   3.991222
+    10  H    2.822061   2.173240   1.082738   3.888523   2.801605
+    11  H    1.863326   3.181383   3.867552   2.258759   0.952276
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756454   0.000000
+     8  H    2.466232   3.096522   0.000000
+     9  H    2.442110   2.546514   1.753296   0.000000
+    10  H    3.034764   2.560263   1.757862   1.756648   0.000000
+    11  H    3.944768   3.437192   4.093796   4.880991   3.653624
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.609912   -0.128296   -0.037494
+      2          6           0        0.777365   -0.394676   -0.561995
+      3          6           0        1.873829    0.141354    0.365369
+      4          8           0       -1.398317   -0.955807    0.286182
+      5          8           0       -0.927810    1.165890   -0.087541
+      6          1           0        0.899181   -1.467808   -0.615121
+      7          1           0        0.828159    0.004332   -1.570574
+      8          1           0        1.788649   -0.286780    1.358789
+      9          1           0        2.849724   -0.121134   -0.027114
+     10          1           0        1.820687    1.219251    0.452742
+     11          1           0       -1.825074    1.261187    0.216872
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0607010           3.8933151           3.1185257
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7234207835 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.86D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999309   -0.033246   -0.003653   -0.016198 Ang=  -4.26 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523010.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843404011     A.U. after   12 cycles
+            NFock= 12  Conv=0.77D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002000076   -0.014672783    0.009531210
+      2        6          -0.001305144    0.002204315   -0.013633434
+      3        6          -0.000207827    0.001158837    0.008311606
+      4        8          -0.000467186    0.005372332   -0.003841834
+      5        8          -0.001082087    0.004713586   -0.002611923
+      6        1           0.003152336   -0.004558013    0.001393869
+      7        1          -0.002171851    0.005125291    0.000431280
+      8        1           0.000638415   -0.001228330    0.000137320
+      9        1           0.000013924    0.000346483    0.000203149
+     10        1          -0.000567710    0.001438161    0.000135290
+     11        1          -0.000002947    0.000100121   -0.000056534
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014672783 RMS     0.004656157
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007454434 RMS     0.002406603
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.01773   0.02219   0.04418   0.05836
+     Eigenvalues ---    0.06581   0.06770   0.10358   0.13592   0.16466
+     Eigenvalues ---    0.16857   0.17775   0.18980   0.21666   0.27058
+     Eigenvalues ---    0.29468   0.39285   0.40912   0.45037   0.46208
+     Eigenvalues ---    0.47067   0.47951   0.51296   0.53871   0.56237
+     Eigenvalues ---    1.118431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.66921702D-03 EMin= 2.93198308D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04045939 RMS(Int)=  0.00184184
+ Iteration  2 RMS(Cart)=  0.00191140 RMS(Int)=  0.00055029
+ Iteration  3 RMS(Cart)=  0.00000224 RMS(Int)=  0.00055028
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055028
+ Iteration  1 RMS(Cart)=  0.00002004 RMS(Int)=  0.00001463
+ Iteration  2 RMS(Cart)=  0.00001137 RMS(Int)=  0.00001633
+ Iteration  3 RMS(Cart)=  0.00000645 RMS(Int)=  0.00001852
+ Iteration  4 RMS(Cart)=  0.00000366 RMS(Int)=  0.00002004
+ Iteration  5 RMS(Cart)=  0.00000208 RMS(Int)=  0.00002097
+ Iteration  6 RMS(Cart)=  0.00000118 RMS(Int)=  0.00002151
+ Iteration  7 RMS(Cart)=  0.00000067 RMS(Int)=  0.00002183
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84753  -0.00005   0.00000   0.00022   0.00022   2.84775
+    R2        2.24482   0.00008   0.00000  -0.00040  -0.00040   2.24442
+    R3        2.52013  -0.00018   0.00000  -0.00030  -0.00030   2.51984
+    R4        2.89663   0.00043   0.00000   0.00069   0.00069   2.89732
+    R5        2.04342   0.00076   0.00000   0.00033   0.00033   2.04375
+    R6        2.05191  -0.00141   0.00000  -0.00222  -0.00222   2.04969
+    R7        2.05054  -0.00046   0.00000  -0.00065  -0.00065   2.04989
+    R8        2.04869  -0.00005   0.00000  -0.00052  -0.00052   2.04817
+    R9        2.04608   0.00089   0.00000   0.00190   0.00190   2.04797
+   R10        1.79954   0.00000   0.00000  -0.00083  -0.00083   1.79871
+    A1        2.19287   0.00063   0.00000   0.00387   0.00215   2.19502
+    A2        1.95838  -0.00082   0.00000   0.00102  -0.00070   1.95768
+    A3        2.12709   0.00078   0.00000   0.00511   0.00339   2.13048
+    A4        1.96725   0.00043   0.00000  -0.01147  -0.01203   1.95522
+    A5        1.87157  -0.00300   0.00000  -0.00505  -0.00528   1.86629
+    A6        1.87698   0.00256   0.00000   0.01843   0.01730   1.89428
+    A7        1.87150   0.00645   0.00000   0.05585   0.05621   1.92770
+    A8        1.98231  -0.00640   0.00000  -0.05963  -0.05942   1.92289
+    A9        1.88997   0.00002   0.00000   0.00482   0.00561   1.89557
+   A10        1.93880  -0.00235   0.00000  -0.00122  -0.00122   1.93758
+   A11        1.91794   0.00046   0.00000   0.00117   0.00117   1.91911
+   A12        1.94105   0.00215   0.00000  -0.00020  -0.00020   1.94084
+   A13        1.88239   0.00062   0.00000   0.00203   0.00203   1.88442
+   A14        1.89132   0.00005   0.00000   0.00045   0.00045   1.89177
+   A15        1.89066  -0.00095   0.00000  -0.00219  -0.00219   1.88847
+   A16        1.88570   0.00000   0.00000  -0.00055  -0.00055   1.88515
+    D1       -2.02439  -0.00103   0.00000   0.10793   0.10784  -1.91655
+    D2        0.03121   0.00521   0.00000   0.16660   0.16650   0.19771
+    D3        2.06051   0.00500   0.00000   0.17890   0.17909   2.23959
+    D4        1.22173  -0.00745   0.00000   0.00000  -0.00000   1.22173
+    D5       -3.00586  -0.00122   0.00000   0.05866   0.05867  -2.94719
+    D6       -0.97656  -0.00143   0.00000   0.07096   0.07125  -0.90531
+    D7        3.09542   0.00317   0.00000   0.06275   0.06274  -3.12503
+    D8        0.05384  -0.00297   0.00000  -0.04045  -0.04045   0.01339
+    D9        1.00677   0.00079   0.00000   0.02090   0.02060   1.02737
+   D10        3.08841   0.00037   0.00000   0.02341   0.02310   3.11152
+   D11       -1.10139   0.00086   0.00000   0.02130   0.02100  -1.08039
+   D12       -1.04887   0.00011   0.00000  -0.00191  -0.00219  -1.05106
+   D13        1.03278  -0.00031   0.00000   0.00060   0.00031   1.03309
+   D14        3.12615   0.00018   0.00000  -0.00151  -0.00179   3.12436
+   D15       -3.13610  -0.00041   0.00000  -0.00974  -0.00914   3.13794
+   D16       -1.05445  -0.00083   0.00000  -0.00723  -0.00664  -1.06109
+   D17        1.03892  -0.00034   0.00000  -0.00933  -0.00874   1.03018
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004672     0.000450     NO
+ RMS     Force            0.001693     0.000300     NO
+ Maximum Displacement     0.143832     0.001800     NO
+ RMS     Displacement     0.040742     0.001200     NO
+ Predicted change in Energy=-1.462113D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.041937    0.006938   -0.083348
+      2          6           0       -1.459636   -0.095402   -0.007570
+      3          6           0       -2.139136    1.265516   -0.199588
+      4          8           0        0.722778   -0.411483   -0.961982
+      5          8           0        0.556805    0.641236    0.970522
+      6          1           0       -1.767853   -0.784280   -0.782232
+      7          1           0       -1.728435   -0.515094    0.955794
+      8          1           0       -1.876407    1.699679   -1.158321
+      9          1           0       -3.216246    1.148749   -0.169309
+     10          1           0       -1.851924    1.960577    0.580728
+     11          1           0        1.500616    0.685265    0.855307
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506963   0.000000
+     3  C    2.520835   1.533195   0.000000
+     4  O    1.187695   2.402862   3.403545   0.000000
+     5  O    1.333441   2.359096   3.004493   2.206884   0.000000
+     6  H    2.095186   1.081504   2.163097   2.524783   3.241647
+     7  H    2.118147   1.084648   2.161979   3.114007   2.561179
+     8  H    2.775064   2.172612   1.084755   3.354298   3.401881
+     9  H    3.453531   2.158645   1.083843   4.310285   3.974002
+    10  H    2.800788   2.174174   1.083741   3.825665   2.773910
+    11  H    1.862510   3.180737   3.833704   2.260625   0.951836
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759189   0.000000
+     8  H    2.514613   3.065387   0.000000
+     9  H    2.492010   2.499562   1.754092   0.000000
+    10  H    3.065774   2.506965   1.758681   1.755846   0.000000
+    11  H    3.940048   3.446408   4.060544   4.849066   3.597407
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613615   -0.132979   -0.075743
+      2          6           0        0.783226   -0.374108   -0.587241
+      3          6           0        1.849297    0.133982    0.390524
+      4          8           0       -1.369355   -0.968801    0.299595
+      5          8           0       -0.934608    1.161242   -0.080209
+      6          1           0        0.884453   -1.440547   -0.735940
+      7          1           0        0.889313    0.120725   -1.546589
+      8          1           0        1.753292   -0.349878    1.356628
+      9          1           0        2.838617   -0.083046    0.004700
+     10          1           0        1.769825    1.205082    0.535174
+     11          1           0       -1.817234    1.246754    0.265699
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9244967           3.9362125           3.1654314
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9536045374 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999916   -0.012329    0.002064   -0.003568 Ang=  -1.49 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844852693     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000016668   -0.000681037    0.002180939
+      2        6           0.000202802   -0.000631570   -0.002493915
+      3        6           0.000322942    0.000759345    0.001230482
+      4        8          -0.000325680    0.000325576   -0.000483851
+      5        8          -0.000554596    0.000376669   -0.000573402
+      6        1          -0.000252021   -0.000376353    0.000283937
+      7        1           0.000219433    0.000458318    0.000087332
+      8        1           0.000006818   -0.000137265   -0.000065582
+      9        1          -0.000115292   -0.000045847   -0.000049670
+     10        1          -0.000047900   -0.000149412   -0.000207097
+     11        1           0.000560161    0.000101576    0.000090828
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002493915 RMS     0.000702638
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000842279 RMS     0.000312582
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.46D-03 R= 9.91D-01
+ TightC=F SS=  1.41D+00  RLast= 3.07D-01 DXNew= 2.7941D+00 9.2153D-01
+ Trust test= 9.91D-01 RLast= 3.07D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.01775   0.02184   0.04471   0.05873
+     Eigenvalues ---    0.06580   0.06760   0.10282   0.13667   0.16460
+     Eigenvalues ---    0.16879   0.17732   0.18881   0.21883   0.27195
+     Eigenvalues ---    0.29496   0.39258   0.40925   0.45054   0.46223
+     Eigenvalues ---    0.47075   0.47965   0.51298   0.53859   0.56244
+     Eigenvalues ---    1.118471000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.05985264D-05 EMin= 2.93232931D-03
+ Quartic linear search produced a step of  0.08842.
+ Iteration  1 RMS(Cart)=  0.00613389 RMS(Int)=  0.00006112
+ Iteration  2 RMS(Cart)=  0.00002994 RMS(Int)=  0.00005564
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005564
+ Iteration  1 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000065
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84775  -0.00039   0.00002  -0.00135  -0.00133   2.84642
+    R2        2.24442   0.00006  -0.00004   0.00032   0.00028   2.24470
+    R3        2.51984  -0.00015  -0.00003  -0.00075  -0.00078   2.51906
+    R4        2.89732   0.00019   0.00006   0.00056   0.00062   2.89794
+    R5        2.04375   0.00011   0.00003  -0.00013  -0.00010   2.04364
+    R6        2.04969  -0.00015  -0.00020   0.00019  -0.00001   2.04968
+    R7        2.04989   0.00000  -0.00006   0.00008   0.00003   2.04992
+    R8        2.04817   0.00012  -0.00005   0.00038   0.00033   2.04850
+    R9        2.04797  -0.00026   0.00017  -0.00086  -0.00069   2.04728
+   R10        1.79871   0.00055  -0.00007   0.00130   0.00122   1.79993
+    A1        2.19502  -0.00058   0.00019  -0.00204  -0.00202   2.19301
+    A2        1.95768   0.00029  -0.00006   0.00160   0.00138   1.95905
+    A3        2.13048   0.00028   0.00030   0.00044   0.00058   2.13106
+    A4        1.95522  -0.00055  -0.00106  -0.00251  -0.00365   1.95157
+    A5        1.86629   0.00042  -0.00047   0.00664   0.00615   1.87244
+    A6        1.89428  -0.00004   0.00153  -0.00454  -0.00315   1.89113
+    A7        1.92770   0.00053   0.00497   0.00128   0.00629   1.93399
+    A8        1.92289  -0.00026  -0.00525  -0.00083  -0.00609   1.91680
+    A9        1.89557  -0.00008   0.00050   0.00012   0.00070   1.89627
+   A10        1.93758  -0.00020  -0.00011  -0.00029  -0.00040   1.93718
+   A11        1.91911  -0.00002   0.00010  -0.00014  -0.00004   1.91907
+   A12        1.94084   0.00007  -0.00002  -0.00050  -0.00052   1.94032
+   A13        1.88442   0.00004   0.00018  -0.00053  -0.00035   1.88407
+   A14        1.89177   0.00008   0.00004   0.00073   0.00077   1.89254
+   A15        1.88847   0.00003  -0.00019   0.00077   0.00058   1.88904
+   A16        1.88515   0.00032  -0.00005   0.00194   0.00189   1.88704
+    D1       -1.91655  -0.00021   0.00954  -0.00086   0.00866  -1.90789
+    D2        0.19771   0.00039   0.01472   0.00357   0.01829   0.21600
+    D3        2.23959   0.00051   0.01584   0.00491   0.02075   2.26034
+    D4        1.22173  -0.00084  -0.00000   0.00000  -0.00000   1.22173
+    D5       -2.94719  -0.00024   0.00519   0.00444   0.00962  -2.93757
+    D6       -0.90531  -0.00013   0.00630   0.00577   0.01209  -0.89322
+    D7       -3.12503   0.00030   0.00555  -0.00198   0.00357  -3.12146
+    D8        0.01339  -0.00031  -0.00358  -0.00116  -0.00474   0.00865
+    D9        1.02737   0.00042   0.00182   0.00800   0.00979   1.03716
+   D10        3.11152   0.00034   0.00204   0.00707   0.00908   3.12060
+   D11       -1.08039   0.00041   0.00186   0.00762   0.00944  -1.07095
+   D12       -1.05106  -0.00011  -0.00019   0.00041   0.00019  -1.05088
+   D13        1.03309  -0.00019   0.00003  -0.00052  -0.00052   1.03256
+   D14        3.12436  -0.00012  -0.00016   0.00002  -0.00017   3.12419
+   D15        3.13794  -0.00018  -0.00081  -0.00002  -0.00077   3.13718
+   D16       -1.06109  -0.00026  -0.00059  -0.00096  -0.00148  -1.06257
+   D17        1.03018  -0.00019  -0.00077  -0.00041  -0.00112   1.02906
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000577     0.000450     NO
+ RMS     Force            0.000247     0.000300     YES
+ Maximum Displacement     0.019939     0.001800     NO
+ RMS     Displacement     0.006146     0.001200     NO
+ Predicted change in Energy=-2.021771D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040599    0.006734   -0.082747
+      2          6           0       -1.460277   -0.098344   -0.011003
+      3          6           0       -2.136731    1.264825   -0.200409
+      4          8           0        0.721698   -0.400932   -0.966426
+      5          8           0        0.553383    0.637711    0.973609
+      6          1           0       -1.770964   -0.791669   -0.780618
+      7          1           0       -1.727956   -0.510654    0.955847
+      8          1           0       -1.877871    1.696972   -1.161120
+      9          1           0       -3.214193    1.151304   -0.164583
+     10          1           0       -1.842936    1.958928    0.577795
+     11          1           0        1.497748    0.686824    0.859655
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506259   0.000000
+     3  C    2.517420   1.533523   0.000000
+     4  O    1.187845   2.401126   3.395901   0.000000
+     5  O    1.333030   2.359251   3.001384   2.206999   0.000000
+     6  H    2.099103   1.081450   2.167855   2.529934   3.243922
+     7  H    2.115219   1.084643   2.157858   3.115763   2.554127
+     8  H    2.774945   2.172629   1.084769   3.346172   3.404424
+     9  H    3.451146   2.159034   1.084018   4.306231   3.969117
+    10  H    2.791968   2.173817   1.083373   3.811942   2.764892
+    11  H    1.863847   3.181893   3.829786   2.262750   0.952482
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759583   0.000000
+     8  H    2.519830   3.062293   0.000000
+     9  H    2.497508   2.495269   1.754023   0.000000
+    10  H    3.068591   2.500995   1.758883   1.756055   0.000000
+    11  H    3.944733   3.442146   4.061864   4.844295   3.585786
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613027   -0.133195   -0.078954
+      2          6           0        0.783422   -0.373022   -0.590059
+      3          6           0        1.845190    0.134397    0.393237
+      4          8           0       -1.364489   -0.970883    0.301260
+      5          8           0       -0.935507    1.160240   -0.079709
+      6          1           0        0.887689   -1.437068   -0.752748
+      7          1           0        0.890725    0.135548   -1.542053
+      8          1           0        1.752152   -0.359415    1.354599
+      9          1           0        2.836523   -0.071951    0.006230
+     10          1           0        1.757051    1.203157    0.547126
+     11          1           0       -1.817687    1.245785    0.269094
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9059587           3.9459486           3.1735986
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0133816687 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.001395    0.000151   -0.000762 Ang=  -0.18 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872009     A.U. after   11 cycles
+            NFock= 11  Conv=0.34D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000225622   -0.000299850    0.000191560
+      2        6           0.000054016   -0.000100151   -0.000086260
+      3        6          -0.000076872    0.000250831    0.000188658
+      4        8           0.000003872   -0.000006692   -0.000083257
+      5        8           0.000034846    0.000234160   -0.000043835
+      6        1           0.000002128    0.000062195    0.000007142
+      7        1          -0.000009453   -0.000042326   -0.000029705
+      8        1           0.000005641   -0.000008082   -0.000025084
+      9        1          -0.000008363    0.000005810   -0.000019123
+     10        1           0.000004693   -0.000069150   -0.000049860
+     11        1          -0.000236129   -0.000026744   -0.000050236
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000299850 RMS     0.000115659
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000229485 RMS     0.000081661
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.93D-05 DEPred=-2.02D-05 R= 9.55D-01
+ TightC=F SS=  1.41D+00  RLast= 3.92D-02 DXNew= 2.7941D+00 1.1775D-01
+ Trust test= 9.55D-01 RLast= 3.92D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01770   0.02182   0.04594   0.05881
+     Eigenvalues ---    0.06584   0.06748   0.10265   0.13627   0.16483
+     Eigenvalues ---    0.16897   0.17644   0.19028   0.21839   0.27621
+     Eigenvalues ---    0.29453   0.39261   0.40625   0.44997   0.46194
+     Eigenvalues ---    0.47124   0.47933   0.51356   0.53840   0.56860
+     Eigenvalues ---    1.118711000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-7.18411923D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99268    0.00732
+ Iteration  1 RMS(Cart)=  0.00066629 RMS(Int)=  0.00000043
+ Iteration  2 RMS(Cart)=  0.00000047 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000039
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84642   0.00002   0.00001   0.00016   0.00017   2.84659
+    R2        2.24470   0.00007  -0.00000  -0.00001  -0.00001   2.24469
+    R3        2.51906  -0.00005   0.00001  -0.00005  -0.00004   2.51902
+    R4        2.89794   0.00018  -0.00000   0.00046   0.00046   2.89840
+    R5        2.04364  -0.00005   0.00000  -0.00010  -0.00010   2.04354
+    R6        2.04968  -0.00001   0.00000  -0.00007  -0.00007   2.04961
+    R7        2.04992   0.00002  -0.00000   0.00003   0.00003   2.04995
+    R8        2.04850   0.00001  -0.00000   0.00002   0.00002   2.04852
+    R9        2.04728  -0.00008   0.00001  -0.00014  -0.00013   2.04715
+   R10        1.79993  -0.00023  -0.00001  -0.00035  -0.00036   1.79957
+    A1        2.19301   0.00004   0.00001   0.00012   0.00013   2.19314
+    A2        1.95905  -0.00017  -0.00001  -0.00043  -0.00044   1.95861
+    A3        2.13106   0.00013  -0.00000   0.00031   0.00030   2.13136
+    A4        1.95157  -0.00006   0.00003  -0.00032  -0.00030   1.95127
+    A5        1.87244   0.00002  -0.00005  -0.00008  -0.00012   1.87231
+    A6        1.89113   0.00003   0.00002   0.00052   0.00054   1.89167
+    A7        1.93399   0.00005  -0.00005  -0.00043  -0.00048   1.93352
+    A8        1.91680  -0.00003   0.00004   0.00038   0.00042   1.91722
+    A9        1.89627  -0.00001  -0.00001  -0.00005  -0.00006   1.89622
+   A10        1.93718  -0.00002   0.00000  -0.00026  -0.00026   1.93693
+   A11        1.91907   0.00003   0.00000   0.00015   0.00015   1.91922
+   A12        1.94032  -0.00004   0.00000  -0.00016  -0.00015   1.94017
+   A13        1.88407  -0.00001   0.00000  -0.00000   0.00000   1.88407
+   A14        1.89254   0.00002  -0.00001   0.00008   0.00008   1.89261
+   A15        1.88904   0.00002  -0.00000   0.00020   0.00020   1.88924
+   A16        1.88704  -0.00014  -0.00001  -0.00054  -0.00055   1.88649
+    D1       -1.90789  -0.00003  -0.00006   0.00113   0.00106  -1.90683
+    D2        0.21600   0.00001  -0.00013   0.00035   0.00021   0.21621
+    D3        2.26034   0.00002  -0.00015   0.00051   0.00036   2.26071
+    D4        1.22173  -0.00020   0.00000   0.00000   0.00000   1.22173
+    D5       -2.93757  -0.00016  -0.00007  -0.00078  -0.00085  -2.93842
+    D6       -0.89322  -0.00015  -0.00009  -0.00061  -0.00070  -0.89392
+    D7       -3.12146   0.00010  -0.00003   0.00173   0.00171  -3.11975
+    D8        0.00865  -0.00006   0.00003   0.00065   0.00069   0.00934
+    D9        1.03716   0.00001  -0.00007  -0.00024  -0.00031   1.03685
+   D10        3.12060   0.00001  -0.00007  -0.00030  -0.00037   3.12023
+   D11       -1.07095   0.00002  -0.00007  -0.00006  -0.00012  -1.07108
+   D12       -1.05088  -0.00001  -0.00000   0.00037   0.00037  -1.05051
+   D13        1.03256  -0.00001   0.00000   0.00030   0.00030   1.03287
+   D14        3.12419   0.00000   0.00000   0.00055   0.00055   3.12474
+   D15        3.13718  -0.00001   0.00001   0.00046   0.00047   3.13764
+   D16       -1.06257  -0.00001   0.00001   0.00039   0.00040  -1.06217
+   D17        1.02906   0.00000   0.00001   0.00064   0.00065   1.02971
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000229     0.000450     YES
+ RMS     Force            0.000068     0.000300     YES
+ Maximum Displacement     0.002057     0.001800     NO
+ RMS     Displacement     0.000666     0.001200     YES
+ Predicted change in Energy=-3.584963D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040633    0.006320   -0.082565
+      2          6           0       -1.460328   -0.098704   -0.010602
+      3          6           0       -2.136465    1.264859   -0.200275
+      4          8           0        0.721641   -0.400589   -0.966653
+      5          8           0        0.553021    0.637555    0.973801
+      6          1           0       -1.771067   -0.791492   -0.780606
+      7          1           0       -1.728420   -0.511432    0.955913
+      8          1           0       -1.877137    1.696639   -1.161043
+      9          1           0       -3.213994    1.151797   -0.164732
+     10          1           0       -1.842400    1.958834    0.577846
+     11          1           0        1.497016    0.687912    0.858916
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506351   0.000000
+     3  C    2.517445   1.533766   0.000000
+     4  O    1.187838   2.401283   3.395559   0.000000
+     5  O    1.333007   2.358962   3.000883   2.207157   0.000000
+     6  H    2.099053   1.081397   2.167690   2.530023   3.243687
+     7  H    2.115669   1.084605   2.158351   3.116304   2.554499
+     8  H    2.774551   2.172671   1.084786   3.345116   3.403658
+     9  H    3.451300   2.159364   1.084028   4.306066   3.968767
+    10  H    2.791822   2.173870   1.083304   3.811386   2.764164
+    11  H    1.863331   3.181306   3.828437   2.262464   0.952292
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759474   0.000000
+     8  H    2.519282   3.062547   0.000000
+     9  H    2.497541   2.495818   1.754045   0.000000
+    10  H    3.068350   2.501627   1.758888   1.756132   0.000000
+    11  H    3.944241   3.442568   4.059885   4.843208   3.584124
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613220   -0.133211   -0.079341
+      2          6           0        0.783339   -0.372934   -0.590470
+      3          6           0        1.844905    0.134239    0.393548
+      4          8           0       -1.364497   -0.970787    0.301458
+      5          8           0       -0.935078    1.160356   -0.079816
+      6          1           0        0.887705   -1.436987   -0.752706
+      7          1           0        0.891067    0.135210   -1.542600
+      8          1           0        1.751161   -0.359905    1.354691
+      9          1           0        2.836457   -0.072152    0.007098
+     10          1           0        1.756595    1.202885    0.547632
+     11          1           0       -1.816527    1.245842    0.270327
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9037000           3.9465087           3.1742588
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0155624108 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000026    0.000031    0.000059 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872383     A.U. after    9 cycles
+            NFock=  9  Conv=0.81D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000020335   -0.000182646    0.000204310
+      2        6           0.000021834   -0.000056349   -0.000243040
+      3        6           0.000000523    0.000119560    0.000194173
+      4        8           0.000023425   -0.000017397   -0.000020457
+      5        8          -0.000028921    0.000178076   -0.000102305
+      6        1          -0.000014999    0.000006821   -0.000006937
+      7        1           0.000009165   -0.000008838    0.000003873
+      8        1           0.000000360   -0.000005007   -0.000009797
+      9        1           0.000006831   -0.000005618   -0.000006983
+     10        1          -0.000004633   -0.000026527   -0.000020465
+     11        1           0.000006751   -0.000002076    0.000007628
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000243040 RMS     0.000084659
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000196577 RMS     0.000048272
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -3.75D-07 DEPred=-3.58D-07 R= 1.05D+00
+ Trust test= 1.05D+00 RLast= 3.08D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00294   0.01843   0.02218   0.04612   0.05915
+     Eigenvalues ---    0.06620   0.06721   0.10229   0.13279   0.16254
+     Eigenvalues ---    0.17023   0.17339   0.18948   0.21673   0.27420
+     Eigenvalues ---    0.30019   0.38427   0.39285   0.44834   0.46069
+     Eigenvalues ---    0.46703   0.47860   0.51558   0.53899   0.57096
+     Eigenvalues ---    1.111171000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-4.75128115D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.95361    0.03826    0.00814
+ Iteration  1 RMS(Cart)=  0.00015645 RMS(Int)=  0.00000009
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000024
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84659  -0.00002   0.00000  -0.00005  -0.00005   2.84654
+    R2        2.24469   0.00003  -0.00000   0.00003   0.00003   2.24472
+    R3        2.51902  -0.00000   0.00001  -0.00001   0.00000   2.51902
+    R4        2.89840   0.00005  -0.00003   0.00021   0.00018   2.89858
+    R5        2.04354   0.00000   0.00001   0.00000   0.00001   2.04355
+    R6        2.04961   0.00000   0.00000   0.00000   0.00001   2.04961
+    R7        2.04995   0.00001  -0.00000   0.00002   0.00001   2.04996
+    R8        2.04852  -0.00001  -0.00000  -0.00001  -0.00001   2.04851
+    R9        2.04715  -0.00003   0.00001  -0.00009  -0.00008   2.04707
+   R10        1.79957   0.00001   0.00001  -0.00001  -0.00001   1.79957
+    A1        2.19314   0.00001   0.00001   0.00006   0.00007   2.19321
+    A2        1.95861  -0.00002   0.00001  -0.00007  -0.00006   1.95855
+    A3        2.13136   0.00000  -0.00002   0.00001  -0.00001   2.13135
+    A4        1.95127  -0.00005   0.00004  -0.00028  -0.00023   1.95104
+    A5        1.87231   0.00002  -0.00004   0.00019   0.00014   1.87246
+    A6        1.89167   0.00001   0.00000   0.00001   0.00001   1.89169
+    A7        1.93352   0.00008  -0.00003  -0.00007  -0.00010   1.93342
+    A8        1.91722  -0.00006   0.00003   0.00013   0.00016   1.91738
+    A9        1.89622  -0.00001  -0.00000   0.00003   0.00003   1.89624
+   A10        1.93693  -0.00001   0.00002  -0.00012  -0.00010   1.93683
+   A11        1.91922  -0.00001  -0.00001  -0.00000  -0.00001   1.91921
+   A12        1.94017  -0.00001   0.00001  -0.00004  -0.00003   1.94014
+   A13        1.88407   0.00000   0.00000  -0.00002  -0.00002   1.88406
+   A14        1.89261   0.00001  -0.00001   0.00008   0.00007   1.89269
+   A15        1.88924   0.00001  -0.00001   0.00010   0.00009   1.88932
+   A16        1.88649   0.00001   0.00001   0.00003   0.00004   1.88653
+    D1       -1.90683  -0.00008  -0.00012   0.00006  -0.00006  -1.90688
+    D2        0.21621   0.00000  -0.00016  -0.00008  -0.00024   0.21597
+    D3        2.26071   0.00001  -0.00019   0.00007  -0.00012   2.26059
+    D4        1.22173  -0.00020  -0.00000   0.00000   0.00000   1.22173
+    D5       -2.93842  -0.00011  -0.00004  -0.00014  -0.00018  -2.93860
+    D6       -0.89392  -0.00010  -0.00007   0.00000  -0.00006  -0.89398
+    D7       -3.11975   0.00005  -0.00011  -0.00014  -0.00025  -3.12000
+    D8        0.00934  -0.00006   0.00001  -0.00020  -0.00019   0.00914
+    D9        1.03685   0.00004  -0.00007  -0.00000  -0.00007   1.03679
+   D10        3.12023   0.00003  -0.00006  -0.00010  -0.00015   3.12007
+   D11       -1.07108   0.00004  -0.00007   0.00000  -0.00007  -1.07115
+   D12       -1.05051  -0.00001  -0.00002  -0.00000  -0.00002  -1.05053
+   D13        1.03287  -0.00002  -0.00001  -0.00010  -0.00011   1.03276
+   D14        3.12474  -0.00001  -0.00002  -0.00000  -0.00002   3.12472
+   D15        3.13764  -0.00002  -0.00002  -0.00008  -0.00009   3.13755
+   D16       -1.06217  -0.00003  -0.00001  -0.00017  -0.00018  -1.06235
+   D17        1.02971  -0.00002  -0.00002  -0.00008  -0.00010   1.02961
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000052     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.000382     0.001800     YES
+ RMS     Displacement     0.000156     0.001200     YES
+ Predicted change in Energy=-2.337381D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5064         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5338         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0814         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0848         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0833         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6575         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2202         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.118          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.7998         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.2757         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.3848         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.7825         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              109.8489         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.6452         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.9777         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.963          -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1634         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9495         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4388         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2454         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0877         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)           -109.2532         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)             12.3878         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            129.5289         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             69.9999         -DE/DX =   -0.0002              !
+ ! D5    D(5,1,2,6)           -168.3591         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            -51.218          -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)          -178.7484         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.5351         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             59.4073         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            178.7759         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.3683         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -60.1897         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.1789         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.0347         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.7737         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.8577         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            58.9981         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02745420 RMS(Int)=  0.02005556
+ Iteration  2 RMS(Cart)=  0.00060865 RMS(Int)=  0.02005044
+ Iteration  3 RMS(Cart)=  0.00000197 RMS(Int)=  0.02005044
+ Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.02005044
+ Iteration  1 RMS(Cart)=  0.01555752 RMS(Int)=  0.01137999
+ Iteration  2 RMS(Cart)=  0.00882408 RMS(Int)=  0.01269998
+ Iteration  3 RMS(Cart)=  0.00500615 RMS(Int)=  0.01440869
+ Iteration  4 RMS(Cart)=  0.00284095 RMS(Int)=  0.01558903
+ Iteration  5 RMS(Cart)=  0.00161256 RMS(Int)=  0.01631123
+ Iteration  6 RMS(Cart)=  0.00091544 RMS(Int)=  0.01673569
+ Iteration  7 RMS(Cart)=  0.00051973 RMS(Int)=  0.01698095
+ Iteration  8 RMS(Cart)=  0.00029508 RMS(Int)=  0.01712151
+ Iteration  9 RMS(Cart)=  0.00016754 RMS(Int)=  0.01720173
+ Iteration 10 RMS(Cart)=  0.00009513 RMS(Int)=  0.01724741
+ Iteration 11 RMS(Cart)=  0.00005401 RMS(Int)=  0.01727339
+ Iteration 12 RMS(Cart)=  0.00003067 RMS(Int)=  0.01728815
+ Iteration 13 RMS(Cart)=  0.00001741 RMS(Int)=  0.01729654
+ Iteration 14 RMS(Cart)=  0.00000989 RMS(Int)=  0.01730130
+ Iteration 15 RMS(Cart)=  0.00000561 RMS(Int)=  0.01730401
+ Iteration 16 RMS(Cart)=  0.00000319 RMS(Int)=  0.01730555
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.01730642
+ Iteration 18 RMS(Cart)=  0.00000103 RMS(Int)=  0.01730691
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01730719
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.044700    0.055865   -0.089485
+      2          6           0       -1.451653   -0.074014    0.025804
+      3          6           0       -2.159097    1.264389   -0.221938
+      4          8           0        0.705336   -0.326252   -0.999812
+      5          8           0        0.591404    0.564435    1.015520
+      6          1           0       -1.778186   -0.749448   -0.753072
+      7          1           0       -1.680272   -0.517420    0.988987
+      8          1           0       -1.908345    1.660976   -1.200079
+      9          1           0       -3.233780    1.127816   -0.182399
+     10          1           0       -1.882436    1.997385    0.526310
+     11          1           0        1.534829    0.597967    0.890164
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506397   0.000000
+     3  C    2.516902   1.534007   0.000000
+     4  O    1.187918   2.401690   3.367522   0.000000
+     5  O    1.333629   2.358227   3.096207   2.206325   0.000000
+     6  H    2.100426   1.081427   2.117247   2.531375   3.235609
+     7  H    2.113595   1.084711   2.206912   3.111751   2.516272
+     8  H    2.761193   2.172912   1.084858   3.289455   3.515683
+     9  H    3.450528   2.159565   1.084047   4.277746   4.047770
+    10  H    2.804025   2.174114   1.083375   3.798013   2.900440
+    11  H    1.863887   3.180841   3.914841   2.261471   0.952308
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760169   0.000000
+     8  H    2.454974   3.096682   0.000000
+     9  H    2.443060   2.548006   1.754055   0.000000
+    10  H    3.031960   2.564993   1.759051   1.756289   0.000000
+    11  H    3.935965   3.404516   4.165880   4.916377   3.710587
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.598739   -0.129838   -0.055379
+      2          6           0        0.788492   -0.243726   -0.631445
+      3          6           0        1.864207    0.114129    0.401973
+      4          8           0       -1.296276   -1.039328    0.256743
+      5          8           0       -1.028320    1.132363   -0.025795
+      6          1           0        0.943340   -1.280228   -0.898223
+      7          1           0        0.831566    0.357615   -1.533182
+      8          1           0        1.787158   -0.520556    1.278419
+      9          1           0        2.850109   -0.026184   -0.026358
+     10          1           0        1.775191    1.146668    0.717630
+     11          1           0       -1.914358    1.135023    0.323230
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9055388           3.8906277           3.1551363
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7198379371 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.92D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.998941   -0.042391   -0.003755   -0.017506 Ang=  -5.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843276602     A.U. after   12 cycles
+            NFock= 12  Conv=0.81D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002423194   -0.016054100    0.007796104
+      2        6          -0.001450386    0.002392888   -0.013179051
+      3        6          -0.000445896    0.001594063    0.008498672
+      4        8          -0.000588499    0.005954909   -0.003012654
+      5        8          -0.000954014    0.005081814   -0.002276888
+      6        1           0.003371546   -0.004661431    0.001570412
+      7        1          -0.002401721    0.005116821    0.000227470
+      8        1           0.000689638   -0.001233929    0.000240254
+      9        1          -0.000008748    0.000346864    0.000181350
+     10        1          -0.000636143    0.001412544   -0.000006099
+     11        1           0.000001028    0.000049557   -0.000039569
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016054100 RMS     0.004702834
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007651016 RMS     0.002470244
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00294   0.01842   0.02234   0.04689   0.05882
+     Eigenvalues ---    0.06631   0.06720   0.10234   0.13300   0.16240
+     Eigenvalues ---    0.17025   0.17331   0.18946   0.21618   0.27447
+     Eigenvalues ---    0.29988   0.38401   0.39299   0.44823   0.46065
+     Eigenvalues ---    0.46686   0.47854   0.51557   0.53907   0.57095
+     Eigenvalues ---    1.111141000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63900239D-03 EMin= 2.93667410D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03980035 RMS(Int)=  0.00175488
+ Iteration  2 RMS(Cart)=  0.00175614 RMS(Int)=  0.00052667
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00052667
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00052667
+ Iteration  1 RMS(Cart)=  0.00001643 RMS(Int)=  0.00001176
+ Iteration  2 RMS(Cart)=  0.00000931 RMS(Int)=  0.00001312
+ Iteration  3 RMS(Cart)=  0.00000528 RMS(Int)=  0.00001488
+ Iteration  4 RMS(Cart)=  0.00000300 RMS(Int)=  0.00001610
+ Iteration  5 RMS(Cart)=  0.00000170 RMS(Int)=  0.00001684
+ Iteration  6 RMS(Cart)=  0.00000096 RMS(Int)=  0.00001728
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84668   0.00026   0.00000  -0.00086  -0.00086   2.84582
+    R2        2.24484   0.00007   0.00000   0.00019   0.00019   2.24502
+    R3        2.52019  -0.00035   0.00000  -0.00127  -0.00127   2.51892
+    R4        2.89885   0.00059   0.00000   0.00269   0.00269   2.90154
+    R5        2.04360   0.00076   0.00000   0.00092   0.00092   2.04452
+    R6        2.04981  -0.00138   0.00000  -0.00211  -0.00211   2.04770
+    R7        2.05008  -0.00051   0.00000  -0.00063  -0.00063   2.04945
+    R8        2.04855  -0.00003   0.00000  -0.00023  -0.00023   2.04832
+    R9        2.04728   0.00079   0.00000   0.00041   0.00041   2.04769
+   R10        1.79960   0.00001   0.00000   0.00012   0.00012   1.79972
+    A1        2.19363   0.00038   0.00000   0.00098  -0.00060   2.19303
+    A2        1.95699  -0.00026   0.00000   0.00301   0.00143   1.95843
+    A3        2.12897   0.00040   0.00000   0.00426   0.00268   2.13165
+    A4        1.95036   0.00108   0.00000  -0.01263  -0.01324   1.93712
+    A5        1.87409  -0.00330   0.00000  -0.00216  -0.00238   1.87170
+    A6        1.88869   0.00249   0.00000   0.01571   0.01449   1.90317
+    A7        1.86436   0.00655   0.00000   0.05654   0.05691   1.92127
+    A8        1.98544  -0.00676   0.00000  -0.05869  -0.05854   1.92689
+    A9        1.89714   0.00002   0.00000   0.00460   0.00538   1.90252
+   A10        1.93689  -0.00240   0.00000  -0.00362  -0.00362   1.93327
+   A11        1.91918   0.00045   0.00000   0.00080   0.00080   1.91999
+   A12        1.94014   0.00224   0.00000   0.00052   0.00052   1.94066
+   A13        1.88397   0.00065   0.00000   0.00166   0.00166   1.88563
+   A14        1.89269   0.00003   0.00000   0.00163   0.00163   1.89432
+   A15        1.88937  -0.00098   0.00000  -0.00089  -0.00089   1.88848
+   A16        1.88649  -0.00003   0.00000   0.00109   0.00109   1.88757
+    D1       -1.83530  -0.00112   0.00000   0.10320   0.10308  -1.73222
+    D2        0.20369   0.00540   0.00000   0.16333   0.16322   0.36691
+    D3        2.24867   0.00497   0.00000   0.17576   0.17591   2.42458
+    D4        1.39626  -0.00765   0.00000   0.00000  -0.00000   1.39626
+    D5       -2.84793  -0.00112   0.00000   0.06013   0.06015  -2.78779
+    D6       -0.80296  -0.00155   0.00000   0.07256   0.07284  -0.73012
+    D7        3.11389   0.00318   0.00000   0.05395   0.05400  -3.11529
+    D8        0.05844  -0.00307   0.00000  -0.04467  -0.04472   0.01372
+    D9        1.00798   0.00066   0.00000   0.02002   0.01969   1.02767
+   D10        3.09118   0.00024   0.00000   0.02031   0.01998   3.11117
+   D11       -1.10000   0.00074   0.00000   0.02006   0.01973  -1.08027
+   D12       -1.03688   0.00010   0.00000  -0.00461  -0.00490  -1.04178
+   D13        1.04632  -0.00033   0.00000  -0.00432  -0.00460   1.04172
+   D14        3.13832   0.00018   0.00000  -0.00457  -0.00486   3.13346
+   D15       -3.13010  -0.00032   0.00000  -0.01356  -0.01295   3.14013
+   D16       -1.04690  -0.00075   0.00000  -0.01327  -0.01265  -1.05955
+   D17        1.04510  -0.00024   0.00000  -0.01352  -0.01291   1.03219
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004850     0.000450     NO
+ RMS     Force            0.001739     0.000300     NO
+ Maximum Displacement     0.153191     0.001800     NO
+ RMS     Displacement     0.040031     0.001200     NO
+ Predicted change in Energy=-1.441307D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.038963    0.037338   -0.085738
+      2          6           0       -1.457843   -0.092198    0.017487
+      3          6           0       -2.144796    1.259635   -0.223733
+      4          8           0        0.694588   -0.245186   -1.035327
+      5          8           0        0.579750    0.533006    1.027202
+      6          1           0       -1.770342   -0.806728   -0.732396
+      7          1           0       -1.712728   -0.475765    0.998349
+      8          1           0       -1.892435    1.649805   -1.203669
+      9          1           0       -3.221303    1.142288   -0.176214
+     10          1           0       -1.850354    1.987432    0.523120
+     11          1           0        1.518999    0.612074    0.890918
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.505942   0.000000
+     3  C    2.506363   1.535430   0.000000
+     4  O    1.188016   2.400995   3.314404   0.000000
+     5  O    1.332957   2.358429   3.084799   2.207441   0.000000
+     6  H    2.098618   1.081912   2.160743   2.546168   3.227074
+     7  H    2.122955   1.083595   2.166052   3.159774   2.504777
+     8  H    2.753201   2.171328   1.084525   3.211233   3.512225
+     9  H    3.443608   2.161312   1.083926   4.242329   4.033292
+    10  H    2.782641   2.175911   1.083593   3.726938   2.876606
+    11  H    1.864051   3.181268   3.883964   2.263839   0.952372
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.763046   0.000000
+     8  H    2.504308   3.065815   0.000000
+     9  H    2.492647   2.504694   1.754744   0.000000
+    10  H    3.064319   2.512394   1.759989   1.755801   0.000000
+    11  H    3.932926   3.411596   4.135463   4.887776   3.657789
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.601674   -0.132457   -0.092455
+      2          6           0        0.793257   -0.213374   -0.654134
+      3          6           0        1.839494    0.103985    0.423927
+      4          8           0       -1.260995   -1.055867    0.259667
+      5          8           0       -1.039381    1.123855   -0.009581
+      6          1           0        0.932856   -1.221205   -1.021994
+      7          1           0        0.881767    0.479961   -1.482163
+      8          1           0        1.755190   -0.585847    1.256524
+      9          1           0        2.837377    0.011303    0.010968
+     10          1           0        1.721052    1.113450    0.799593
+     11          1           0       -1.911697    1.109510    0.372349
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7822043           3.9368237           3.2031820
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9684685113 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.86D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999862   -0.015843    0.001943   -0.004603 Ang=  -1.90 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844722502     A.U. after   12 cycles
+            NFock= 12  Conv=0.58D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000947772   -0.001961826    0.001761372
+      2        6          -0.000311773    0.000703807   -0.002448377
+      3        6          -0.000014170   -0.000400832    0.000744715
+      4        8          -0.000483590    0.000593088   -0.000244843
+      5        8          -0.000099931    0.000796347   -0.000355238
+      6        1           0.000013999   -0.000333646    0.000451195
+      7        1          -0.000042596    0.000348005   -0.000080775
+      8        1           0.000026078    0.000020466    0.000097430
+      9        1          -0.000043662    0.000040263    0.000088089
+     10        1           0.000068114    0.000160280    0.000087718
+     11        1          -0.000060242    0.000034048   -0.000101285
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002448377 RMS     0.000719584
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001101803 RMS     0.000323209
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.44D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.02D-01 DXNew= 2.7941D+00 9.0460D-01
+ Trust test= 1.00D+00 RLast= 3.02D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00294   0.01840   0.02225   0.04653   0.05929
+     Eigenvalues ---    0.06633   0.06726   0.10145   0.13241   0.16251
+     Eigenvalues ---    0.17006   0.17341   0.18923   0.21613   0.27534
+     Eigenvalues ---    0.30019   0.38435   0.39286   0.44830   0.46065
+     Eigenvalues ---    0.46700   0.47853   0.51568   0.53886   0.57095
+     Eigenvalues ---    1.111271000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.49753689D-06 EMin= 2.93715169D-03
+ Quartic linear search produced a step of  0.09926.
+ Iteration  1 RMS(Cart)=  0.00489672 RMS(Int)=  0.00006239
+ Iteration  2 RMS(Cart)=  0.00002652 RMS(Int)=  0.00005808
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005808
+ Iteration  1 RMS(Cart)=  0.00000157 RMS(Int)=  0.00000112
+ Iteration  2 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000125
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84582   0.00018  -0.00009   0.00034   0.00026   2.84608
+    R2        2.24502  -0.00021   0.00002  -0.00009  -0.00007   2.24495
+    R3        2.51892  -0.00014  -0.00013  -0.00054  -0.00067   2.51826
+    R4        2.90154  -0.00033   0.00027  -0.00129  -0.00102   2.90052
+    R5        2.04452  -0.00010   0.00009  -0.00056  -0.00047   2.04405
+    R6        2.04770  -0.00019  -0.00021  -0.00004  -0.00025   2.04745
+    R7        2.04945  -0.00007  -0.00006  -0.00007  -0.00013   2.04933
+    R8        2.04832   0.00004  -0.00002   0.00013   0.00011   2.04843
+    R9        2.04769   0.00019   0.00004   0.00023   0.00028   2.04797
+   R10        1.79972  -0.00004   0.00001   0.00007   0.00008   1.79980
+    A1        2.19303  -0.00058  -0.00006  -0.00220  -0.00243   2.19059
+    A2        1.95843   0.00036   0.00014   0.00128   0.00125   1.95968
+    A3        2.13165   0.00021   0.00027   0.00091   0.00100   2.13265
+    A4        1.93712   0.00027  -0.00131   0.00164   0.00025   1.93738
+    A5        1.87170  -0.00006  -0.00024   0.00294   0.00267   1.87437
+    A6        1.90317  -0.00007   0.00144  -0.00264  -0.00133   1.90184
+    A7        1.92127   0.00055   0.00565  -0.00004   0.00565   1.92692
+    A8        1.92689  -0.00063  -0.00581  -0.00029  -0.00609   1.92081
+    A9        1.90252  -0.00006   0.00053  -0.00161  -0.00099   1.90153
+   A10        1.93327   0.00002  -0.00036   0.00155   0.00120   1.93446
+   A11        1.91999   0.00005   0.00008  -0.00001   0.00007   1.92006
+   A12        1.94066   0.00001   0.00005  -0.00104  -0.00099   1.93967
+   A13        1.88563   0.00002   0.00016   0.00033   0.00050   1.88613
+   A14        1.89432  -0.00006   0.00016  -0.00058  -0.00042   1.89390
+   A15        1.88848  -0.00004  -0.00009  -0.00027  -0.00036   1.88812
+   A16        1.88757  -0.00016   0.00011  -0.00086  -0.00075   1.88682
+    D1       -1.73222  -0.00019   0.01023   0.00085   0.01106  -1.72117
+    D2        0.36691   0.00061   0.01620   0.00359   0.01978   0.38670
+    D3        2.42458   0.00047   0.01746   0.00191   0.01938   2.44396
+    D4        1.39626  -0.00110  -0.00000   0.00000   0.00000   1.39626
+    D5       -2.78779  -0.00031   0.00597   0.00275   0.00873  -2.77906
+    D6       -0.73012  -0.00044   0.00723   0.00106   0.00832  -0.72180
+    D7       -3.11529   0.00051   0.00536   0.00330   0.00867  -3.10662
+    D8        0.01372  -0.00038  -0.00444   0.00246  -0.00199   0.01173
+    D9        1.02767   0.00024   0.00195   0.00528   0.00720   1.03487
+   D10        3.11117   0.00030   0.00198   0.00667   0.00862   3.11978
+   D11       -1.08027   0.00029   0.00196   0.00565   0.00758  -1.07269
+   D12       -1.04178  -0.00021  -0.00049   0.00063   0.00011  -1.04167
+   D13        1.04172  -0.00015  -0.00046   0.00202   0.00153   1.04324
+   D14        3.13346  -0.00016  -0.00048   0.00101   0.00049   3.13395
+   D15        3.14013  -0.00009  -0.00128   0.00285   0.00163  -3.14142
+   D16       -1.05955  -0.00003  -0.00126   0.00424   0.00305  -1.05651
+   D17        1.03219  -0.00004  -0.00128   0.00322   0.00201   1.03420
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000581     0.000450     NO
+ RMS     Force            0.000200     0.000300     YES
+ Maximum Displacement     0.017121     0.001800     NO
+ RMS     Displacement     0.004906     0.001200     NO
+ Predicted change in Energy=-1.710846D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039269    0.035477   -0.084152
+      2          6           0       -1.458020   -0.093349    0.014856
+      3          6           0       -2.143589    1.258815   -0.224991
+      4          8           0        0.693697   -0.236127   -1.037696
+      5          8           0        0.578810    0.528067    1.030336
+      6          1           0       -1.770698   -0.812164   -0.730482
+      7          1           0       -1.714785   -0.470985    0.997383
+      8          1           0       -1.895074    1.648688   -1.205952
+      9          1           0       -3.220112    1.143486   -0.171904
+     10          1           0       -1.844280    1.986352    0.520391
+     11          1           0        1.517281    0.613440    0.892209
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506078   0.000000
+     3  C    2.506245   1.534888   0.000000
+     4  O    1.187978   2.399612   3.308404   0.000000
+     5  O    1.332604   2.359244   3.085660   2.207702   0.000000
+     6  H    2.100528   1.081662   2.164146   2.549401   3.227521
+     7  H    2.122010   1.083465   2.161084   3.161881   2.501953
+     8  H    2.757276   2.171654   1.084457   3.206645   3.518079
+     9  H    3.443682   2.160927   1.083983   4.239201   4.031864
+    10  H    2.778334   2.174837   1.083739   3.715962   2.873674
+    11  H    1.863288   3.181464   3.881574   2.263755   0.952416
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762115   0.000000
+     8  H    2.509449   3.062712   0.000000
+     9  H    2.497474   2.497951   1.755052   0.000000
+    10  H    3.066234   2.506551   1.759789   1.755736   0.000000
+    11  H    3.933991   3.410761   4.137413   4.884278   3.650099
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602459   -0.132325   -0.096197
+      2          6           0        0.793799   -0.209587   -0.655452
+      3          6           0        1.837518    0.103316    0.425575
+      4          8           0       -1.255633   -1.058723    0.259390
+      5          8           0       -1.042596    1.122380   -0.007725
+      6          1           0        0.934462   -1.212077   -1.036532
+      7          1           0        0.884609    0.494063   -1.474310
+      8          1           0        1.757921   -0.594291    1.252047
+      9          1           0        2.836081    0.021736    0.011767
+     10          1           0        1.712090    1.108591    0.810515
+     11          1           0       -1.912487    1.104300    0.379648
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7723634           3.9408310           3.2070494
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9981357992 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999997   -0.002040    0.000069   -0.000974 Ang=  -0.26 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523140.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844739667     A.U. after   10 cycles
+            NFock= 10  Conv=0.94D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000049516   -0.000570996    0.000403564
+      2        6          -0.000096718    0.000277042   -0.000575565
+      3        6          -0.000007978   -0.000127673    0.000214553
+      4        8           0.000039494    0.000042478   -0.000001888
+      5        8           0.000094415    0.000422703   -0.000195164
+      6        1          -0.000026957   -0.000043390    0.000037583
+      7        1          -0.000041212   -0.000102972    0.000000885
+      8        1           0.000009143    0.000031191    0.000034675
+      9        1           0.000002964    0.000014353    0.000028324
+     10        1           0.000035854    0.000065477    0.000044718
+     11        1          -0.000058520   -0.000008213    0.000008316
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000575565 RMS     0.000193133
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000425388 RMS     0.000106607
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.72D-05 DEPred=-1.71D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.75D-02 DXNew= 2.7941D+00 1.1260D-01
+ Trust test= 1.00D+00 RLast= 3.75D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00292   0.01845   0.02274   0.04655   0.05895
+     Eigenvalues ---    0.06600   0.06715   0.10120   0.13243   0.16230
+     Eigenvalues ---    0.16952   0.17338   0.18971   0.21688   0.27339
+     Eigenvalues ---    0.30061   0.38364   0.39287   0.44809   0.46071
+     Eigenvalues ---    0.46710   0.47828   0.51557   0.53942   0.57096
+     Eigenvalues ---    1.111111000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.93264277D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03557   -0.03557
+ Iteration  1 RMS(Cart)=  0.00046165 RMS(Int)=  0.00000031
+ Iteration  2 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000027
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84608   0.00010   0.00001   0.00023   0.00023   2.84631
+    R2        2.24495   0.00001  -0.00000   0.00006   0.00006   2.24501
+    R3        2.51826   0.00001  -0.00002   0.00004   0.00001   2.51827
+    R4        2.90052  -0.00008  -0.00004  -0.00028  -0.00031   2.90021
+    R5        2.04405   0.00001  -0.00002   0.00009   0.00007   2.04411
+    R6        2.04745   0.00005  -0.00001   0.00006   0.00005   2.04750
+    R7        2.04933  -0.00002  -0.00000  -0.00003  -0.00004   2.04929
+    R8        2.04843  -0.00000   0.00000  -0.00003  -0.00002   2.04841
+    R9        2.04797   0.00008   0.00001   0.00018   0.00019   2.04816
+   R10        1.79980  -0.00006   0.00000  -0.00012  -0.00012   1.79969
+    A1        2.19059  -0.00001  -0.00009   0.00002  -0.00007   2.19052
+    A2        1.95968   0.00011   0.00004   0.00029   0.00033   1.96001
+    A3        2.13265  -0.00011   0.00004  -0.00031  -0.00028   2.13238
+    A4        1.93738  -0.00000   0.00001   0.00005   0.00005   1.93743
+    A5        1.87437   0.00000   0.00009  -0.00013  -0.00004   1.87433
+    A6        1.90184   0.00001  -0.00005   0.00027   0.00023   1.90207
+    A7        1.92692   0.00017   0.00020  -0.00009   0.00011   1.92703
+    A8        1.92081  -0.00013  -0.00022   0.00058   0.00036   1.92117
+    A9        1.90153  -0.00005  -0.00004  -0.00071  -0.00074   1.90079
+   A10        1.93446   0.00004   0.00004   0.00015   0.00019   1.93466
+   A11        1.92006   0.00001   0.00000   0.00007   0.00007   1.92013
+   A12        1.93967  -0.00001  -0.00004  -0.00001  -0.00005   1.93962
+   A13        1.88613   0.00000   0.00002   0.00018   0.00020   1.88633
+   A14        1.89390  -0.00003  -0.00001  -0.00028  -0.00030   1.89360
+   A15        1.88812  -0.00001  -0.00001  -0.00011  -0.00013   1.88799
+   A16        1.88682  -0.00000  -0.00003   0.00001  -0.00002   1.88681
+    D1       -1.72117  -0.00014   0.00039   0.00022   0.00061  -1.72055
+    D2        0.38670   0.00007   0.00070   0.00005   0.00076   0.38746
+    D3        2.44396   0.00001   0.00069  -0.00071  -0.00002   2.44394
+    D4        1.39626  -0.00043   0.00000   0.00000   0.00000   1.39626
+    D5       -2.77906  -0.00022   0.00031  -0.00016   0.00015  -2.77891
+    D6       -0.72180  -0.00027   0.00030  -0.00093  -0.00063  -0.72243
+    D7       -3.10662   0.00013   0.00031  -0.00021   0.00010  -3.10652
+    D8        0.01173  -0.00014  -0.00007  -0.00042  -0.00049   0.01124
+    D9        1.03487   0.00005   0.00026   0.00033   0.00059   1.03546
+   D10        3.11978   0.00008   0.00031   0.00070   0.00101   3.12079
+   D11       -1.07269   0.00007   0.00027   0.00060   0.00087  -1.07183
+   D12       -1.04167  -0.00006   0.00000   0.00053   0.00053  -1.04114
+   D13        1.04324  -0.00003   0.00005   0.00090   0.00095   1.04419
+   D14        3.13395  -0.00004   0.00002   0.00079   0.00081   3.13476
+   D15       -3.14142  -0.00003   0.00006   0.00109   0.00115  -3.14028
+   D16       -1.05651   0.00000   0.00011   0.00146   0.00157  -1.05494
+   D17        1.03420  -0.00001   0.00007   0.00135   0.00142   1.03562
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000113     0.000450     YES
+ RMS     Force            0.000041     0.000300     YES
+ Maximum Displacement     0.001229     0.001800     YES
+ RMS     Displacement     0.000462     0.001200     YES
+ Predicted change in Energy=-1.951650D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5061         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.188          -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3326         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5349         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0817         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0835         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0845         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0837         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9524         -DE/DX =   -0.0001              !
+ ! A1    A(2,1,4)              125.5118         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2813         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.192          -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              111.0035         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.3934         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.9674         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.4043         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              110.0541         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.9499         -DE/DX =   -0.0001              !
+ ! A10   A(2,3,8)              110.8367         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0111         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.135          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0673         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.5125         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.1812         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.1071         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -98.6155         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)             22.1562         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)            140.0285         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             79.9998         -DE/DX =   -0.0004              !
+ ! D5    D(5,1,2,6)           -159.2285         -DE/DX =   -0.0002              !
+ ! D6    D(5,1,2,7)            -41.3562         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -177.996          -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.6721         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             59.2936         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            178.7504         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -61.4608         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.6833         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             59.7735         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.5623         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.9903         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.5335         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.2553         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02795344 RMS(Int)=  0.02005067
+ Iteration  2 RMS(Cart)=  0.00063408 RMS(Int)=  0.02004534
+ Iteration  3 RMS(Cart)=  0.00000210 RMS(Int)=  0.02004534
+ Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.02004534
+ Iteration  1 RMS(Cart)=  0.01580388 RMS(Int)=  0.01137185
+ Iteration  2 RMS(Cart)=  0.00895085 RMS(Int)=  0.01269119
+ Iteration  3 RMS(Cart)=  0.00507320 RMS(Int)=  0.01439805
+ Iteration  4 RMS(Cart)=  0.00287702 RMS(Int)=  0.01557657
+ Iteration  5 RMS(Cart)=  0.00163216 RMS(Int)=  0.01629736
+ Iteration  6 RMS(Cart)=  0.00092614 RMS(Int)=  0.01672082
+ Iteration  7 RMS(Cart)=  0.00052559 RMS(Int)=  0.01696541
+ Iteration  8 RMS(Cart)=  0.00029830 RMS(Int)=  0.01710554
+ Iteration  9 RMS(Cart)=  0.00016931 RMS(Int)=  0.01718549
+ Iteration 10 RMS(Cart)=  0.00009610 RMS(Int)=  0.01723100
+ Iteration 11 RMS(Cart)=  0.00005454 RMS(Int)=  0.01725687
+ Iteration 12 RMS(Cart)=  0.00003096 RMS(Int)=  0.01727157
+ Iteration 13 RMS(Cart)=  0.00001757 RMS(Int)=  0.01727992
+ Iteration 14 RMS(Cart)=  0.00000997 RMS(Int)=  0.01728466
+ Iteration 15 RMS(Cart)=  0.00000566 RMS(Int)=  0.01728735
+ Iteration 16 RMS(Cart)=  0.00000321 RMS(Int)=  0.01728887
+ Iteration 17 RMS(Cart)=  0.00000182 RMS(Int)=  0.01728974
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.01729023
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01729051
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043077    0.087971   -0.083402
+      2          6           0       -1.449173   -0.065572    0.052387
+      3          6           0       -2.167092    1.257603   -0.247043
+      4          8           0        0.676505   -0.157179   -1.058172
+      5          8           0        0.619321    0.450568    1.062908
+      6          1           0       -1.773546   -0.767311   -0.704228
+      7          1           0       -1.670394   -0.475288    1.030831
+      8          1           0       -1.923383    1.612341   -1.242482
+      9          1           0       -3.240672    1.117622   -0.193388
+     10          1           0       -1.889766    2.023280    0.468353
+     11          1           0        1.557624    0.517664    0.914236
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506261   0.000000
+     3  C    2.505926   1.534880   0.000000
+     4  O    1.188068   2.400050   3.278045   0.000000
+     5  O    1.333253   2.359284   3.182982   2.207172   0.000000
+     6  H    2.101678   1.081722   2.112859   2.549566   3.214314
+     7  H    2.120085   1.083587   2.209656   3.158016   2.470027
+     8  H    2.744838   2.171854   1.084496   3.150331   3.623518
+     9  H    3.443151   2.160977   1.083996   4.209186   4.113732
+    10  H    2.790293   2.174960   1.083957   3.697353   3.020337
+    11  H    1.863806   3.181788   3.971094   2.263223   0.952374
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762484   0.000000
+     8  H    2.444364   3.096797   0.000000
+     9  H    2.442620   2.549872   1.755163   0.000000
+    10  H    3.029167   2.570476   1.759817   1.755866   0.000000
+    11  H    3.920112   3.379297   4.238768   4.960890   3.788164
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.588168   -0.126554   -0.071788
+      2          6           0        0.792598   -0.063344   -0.670379
+      3          6           0        1.859968    0.074882    0.423911
+      4          8           0       -1.182866   -1.121536    0.188696
+      5          8           0       -1.137485    1.081306    0.058168
+      6          1           0        0.977799   -1.009895   -1.160137
+      7          1           0        0.816124    0.727110   -1.411183
+      8          1           0        1.801529   -0.749235    1.126441
+      9          1           0        2.849022    0.069134   -0.019694
+     10          1           0        1.740377    1.002681    0.971497
+     11          1           0       -2.008429    0.972145    0.427704
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8377388           3.8871517           3.1743467
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7227834896 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.89D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.998594   -0.049680   -0.003304   -0.018169 Ang=  -6.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523069.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843113335     A.U. after   12 cycles
+            NFock= 12  Conv=0.82D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002714841   -0.016974133    0.005718934
+      2        6          -0.001463431    0.002744538   -0.012607928
+      3        6          -0.000706421    0.001873624    0.008509246
+      4        8          -0.000692802    0.006374659   -0.002060843
+      5        8          -0.000801642    0.005253472   -0.001805697
+      6        1           0.003611009   -0.004793128    0.001805433
+      7        1          -0.002665162    0.005025401    0.000105773
+      8        1           0.000736166   -0.001212568    0.000352722
+      9        1          -0.000044615    0.000355849    0.000148947
+     10        1          -0.000702498    0.001385324   -0.000137805
+     11        1           0.000014553   -0.000033036   -0.000028782
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016974133 RMS     0.004691957
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007596647 RMS     0.002505205
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00292   0.01844   0.02274   0.04725   0.05859
+     Eigenvalues ---    0.06608   0.06714   0.10130   0.13265   0.16216
+     Eigenvalues ---    0.16952   0.17329   0.18968   0.21630   0.27381
+     Eigenvalues ---    0.30040   0.38329   0.39301   0.44799   0.46067
+     Eigenvalues ---    0.46692   0.47821   0.51558   0.53951   0.57095
+     Eigenvalues ---    1.111081000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.66103451D-03 EMin= 2.92373088D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03809041 RMS(Int)=  0.00166845
+ Iteration  2 RMS(Cart)=  0.00162179 RMS(Int)=  0.00049846
+ Iteration  3 RMS(Cart)=  0.00000173 RMS(Int)=  0.00049845
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049845
+ Iteration  1 RMS(Cart)=  0.00000758 RMS(Int)=  0.00000539
+ Iteration  2 RMS(Cart)=  0.00000430 RMS(Int)=  0.00000601
+ Iteration  3 RMS(Cart)=  0.00000244 RMS(Int)=  0.00000682
+ Iteration  4 RMS(Cart)=  0.00000138 RMS(Int)=  0.00000738
+ Iteration  5 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000772
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84642   0.00051   0.00000   0.00175   0.00175   2.84817
+    R2        2.24512   0.00001   0.00000   0.00048   0.00048   2.24560
+    R3        2.51948  -0.00050   0.00000  -0.00185  -0.00185   2.51764
+    R4        2.90050   0.00068   0.00000  -0.00138  -0.00138   2.89912
+    R5        2.04416   0.00076   0.00000   0.00159   0.00159   2.04575
+    R6        2.04768  -0.00126   0.00000  -0.00156  -0.00156   2.04612
+    R7        2.04940  -0.00055   0.00000  -0.00120  -0.00120   2.04820
+    R8        2.04846   0.00001   0.00000  -0.00022  -0.00022   2.04824
+    R9        2.04838   0.00071   0.00000   0.00222   0.00222   2.05060
+   R10        1.79973   0.00002   0.00000  -0.00082  -0.00082   1.79891
+    A1        2.19091   0.00014   0.00000  -0.00278  -0.00435   2.18656
+    A2        1.95887   0.00026   0.00000   0.00802   0.00645   1.96532
+    A3        2.13070   0.00005   0.00000   0.00190   0.00033   2.13103
+    A4        1.93684   0.00178   0.00000  -0.00663  -0.00716   1.92968
+    A5        1.87565  -0.00362   0.00000  -0.00479  -0.00519   1.87045
+    A6        1.89885   0.00240   0.00000   0.01549   0.01461   1.91346
+    A7        1.85723   0.00659   0.00000   0.05851   0.05882   1.91605
+    A8        1.98955  -0.00705   0.00000  -0.05658  -0.05635   1.93320
+    A9        1.90189   0.00001   0.00000  -0.00296  -0.00218   1.89971
+   A10        1.93471  -0.00243   0.00000  -0.00172  -0.00172   1.93299
+   A11        1.92012   0.00046   0.00000   0.00128   0.00128   1.92140
+   A12        1.93962   0.00232   0.00000   0.00074   0.00074   1.94036
+   A13        1.88624   0.00066   0.00000   0.00350   0.00350   1.88974
+   A14        1.89361  -0.00001   0.00000  -0.00135  -0.00136   1.89226
+   A15        1.88803  -0.00101   0.00000  -0.00242  -0.00242   1.88561
+   A16        1.88679  -0.00006   0.00000  -0.00017  -0.00017   1.88662
+    D1       -1.64878  -0.00116   0.00000   0.10296   0.10284  -1.54594
+    D2        0.37519   0.00559   0.00000   0.16672   0.16661   0.54180
+    D3        2.43197   0.00488   0.00000   0.16886   0.16897   2.60094
+    D4        1.57079  -0.00760   0.00000   0.00000  -0.00000   1.57079
+    D5       -2.68842  -0.00085   0.00000   0.06376   0.06377  -2.62465
+    D6       -0.63164  -0.00155   0.00000   0.06590   0.06613  -0.56551
+    D7        3.12731   0.00307   0.00000   0.05028   0.05039  -3.10549
+    D8        0.06061  -0.00312   0.00000  -0.04835  -0.04846   0.01215
+    D9        1.00727   0.00050   0.00000   0.01814   0.01798   1.02525
+   D10        3.09251   0.00007   0.00000   0.02224   0.02207   3.11459
+   D11       -1.10007   0.00060   0.00000   0.02053   0.02036  -1.07970
+   D12       -1.02805   0.00009   0.00000  -0.00641  -0.00675  -1.03480
+   D13        1.05719  -0.00034   0.00000  -0.00232  -0.00266   1.05453
+   D14       -3.13539   0.00019   0.00000  -0.00403  -0.00437  -3.13975
+   D15       -3.12479  -0.00022   0.00000  -0.00894  -0.00844  -3.13323
+   D16       -1.03954  -0.00064   0.00000  -0.00485  -0.00435  -1.04389
+   D17        1.05106  -0.00012   0.00000  -0.00656  -0.00606   1.04501
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005043     0.000450     NO
+ RMS     Force            0.001802     0.000300     NO
+ Maximum Displacement     0.155918     0.001800     NO
+ RMS     Displacement     0.038255     0.001200     NO
+ Predicted change in Energy=-1.447956D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039468    0.069207   -0.079602
+      2          6           0       -1.455242   -0.080190    0.043393
+      3          6           0       -2.155947    1.252638   -0.250198
+      4          8           0        0.663568   -0.074670   -1.080556
+      5          8           0        0.615527    0.418240    1.069872
+      6          1           0       -1.762839   -0.823257   -0.681302
+      7          1           0       -1.705002   -0.434811    1.035477
+      8          1           0       -1.912462    1.603237   -1.246465
+      9          1           0       -3.230976    1.130046   -0.186326
+     10          1           0       -1.861800    2.015581    0.463175
+     11          1           0        1.548206    0.525680    0.912532
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507185   0.000000
+     3  C    2.499891   1.534149   0.000000
+     4  O    1.188322   2.398468   3.225043   0.000000
+     5  O    1.332276   2.364356   3.181175   2.206719   0.000000
+     6  H    2.099250   1.082566   2.156322   2.570455   3.203834
+     7  H    2.130872   1.082759   2.168823   3.196470   2.472597
+     8  H    2.743145   2.169495   1.083860   3.078770   3.627722
+     9  H    3.439851   2.161174   1.083880   4.173543   4.108563
+    10  H    2.774491   2.175721   1.085130   3.623498   3.009440
+    11  H    1.862522   3.184837   3.949830   2.261726   0.951940
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761127   0.000000
+     8  H    2.495930   3.066584   0.000000
+     9  H    2.493155   2.504032   1.756782   0.000000
+    10  H    3.062454   2.521217   1.759393   1.755183   0.000000
+    11  H    3.914456   3.394263   4.218841   4.940985   3.748316
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.591993   -0.125615   -0.108413
+      2          6           0        0.797575   -0.022165   -0.682876
+      3          6           0        1.839876    0.061540    0.439717
+      4          8           0       -1.142072   -1.138903    0.179280
+      5          8           0       -1.157407    1.065615    0.081949
+      6          1           0        0.966270   -0.913433   -1.273749
+      7          1           0        0.860142    0.843589   -1.330118
+      8          1           0        1.782682   -0.809213    1.082578
+      9          1           0        2.837548    0.108212    0.018684
+     10          1           0        1.690220    0.947414    1.048270
+     11          1           0       -2.013778    0.927182    0.473938
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7563706           3.9221174           3.2113482
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9161518353 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.81D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999790   -0.019520    0.001821   -0.005929 Ang=  -2.35 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523141.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844545319     A.U. after   12 cycles
+            NFock= 12  Conv=0.61D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000827968   -0.001305538    0.001148467
+      2        6           0.000365575   -0.000586532   -0.002407593
+      3        6          -0.000053500    0.000960625    0.001542410
+      4        8          -0.000616502    0.000291326   -0.000104434
+      5        8          -0.001107613    0.000523789   -0.000049938
+      6        1           0.000082205   -0.000154617    0.000321572
+      7        1           0.000186348    0.000707654    0.000146754
+      8        1          -0.000016352   -0.000154011   -0.000111835
+      9        1          -0.000065770   -0.000009751   -0.000091321
+     10        1          -0.000119053   -0.000325512   -0.000241985
+     11        1           0.000516695    0.000052567   -0.000152098
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002407593 RMS     0.000706662
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000976077 RMS     0.000342514
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.43D-03 DEPred=-1.45D-03 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 2.98D-01 DXNew= 2.7941D+00 8.9333D-01
+ Trust test= 9.89D-01 RLast= 2.98D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00292   0.01845   0.02282   0.04749   0.05898
+     Eigenvalues ---    0.06612   0.06704   0.10093   0.13245   0.16231
+     Eigenvalues ---    0.16959   0.17333   0.18890   0.21584   0.27345
+     Eigenvalues ---    0.30061   0.38387   0.39296   0.44837   0.46071
+     Eigenvalues ---    0.46710   0.47842   0.51540   0.53928   0.57103
+     Eigenvalues ---    1.111171000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.83699682D-05 EMin= 2.92410661D-03
+ Quartic linear search produced a step of  0.07747.
+ Iteration  1 RMS(Cart)=  0.00436822 RMS(Int)=  0.00004633
+ Iteration  2 RMS(Cart)=  0.00001887 RMS(Int)=  0.00004290
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004290
+ Iteration  1 RMS(Cart)=  0.00000081 RMS(Int)=  0.00000057
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84817  -0.00049   0.00014  -0.00137  -0.00124   2.84693
+    R2        2.24560  -0.00027   0.00004  -0.00048  -0.00045   2.24516
+    R3        2.51764  -0.00028  -0.00014  -0.00077  -0.00091   2.51673
+    R4        2.89912   0.00032  -0.00011   0.00089   0.00078   2.89990
+    R5        2.04575  -0.00013   0.00012  -0.00098  -0.00085   2.04490
+    R6        2.04612  -0.00014  -0.00012   0.00035   0.00023   2.04635
+    R7        2.04820   0.00005  -0.00009   0.00019   0.00009   2.04829
+    R8        2.04824   0.00006  -0.00002   0.00034   0.00032   2.04856
+    R9        2.05060  -0.00042   0.00017  -0.00118  -0.00100   2.04959
+   R10        1.79891   0.00054  -0.00006   0.00114   0.00108   1.79998
+    A1        2.18656  -0.00044  -0.00034  -0.00130  -0.00176   2.18480
+    A2        1.96532  -0.00028   0.00050  -0.00101  -0.00063   1.96469
+    A3        2.13103   0.00070   0.00003   0.00237   0.00227   2.13330
+    A4        1.92968   0.00036  -0.00055   0.00203   0.00140   1.93108
+    A5        1.87045  -0.00005  -0.00040   0.00409   0.00364   1.87409
+    A6        1.91346  -0.00022   0.00113  -0.00523  -0.00418   1.90928
+    A7        1.91605   0.00050   0.00456   0.00102   0.00559   1.92164
+    A8        1.93320  -0.00074  -0.00437  -0.00332  -0.00767   1.92553
+    A9        1.89971   0.00017  -0.00017   0.00165   0.00156   1.90127
+   A10        1.93299  -0.00020  -0.00013   0.00017   0.00004   1.93303
+   A11        1.92140   0.00005   0.00010   0.00014   0.00024   1.92164
+   A12        1.94036   0.00001   0.00006  -0.00117  -0.00111   1.93925
+   A13        1.88974  -0.00000   0.00027  -0.00092  -0.00065   1.88909
+   A14        1.89226   0.00013  -0.00010   0.00119   0.00109   1.89335
+   A15        1.88561   0.00002  -0.00019   0.00061   0.00043   1.88604
+   A16        1.88662  -0.00012  -0.00001  -0.00069  -0.00071   1.88591
+    D1       -1.54594  -0.00040   0.00797  -0.00279   0.00516  -1.54078
+    D2        0.54180   0.00038   0.01291   0.00208   0.01498   0.55678
+    D3        2.60094   0.00044   0.01309   0.00355   0.01664   2.61758
+    D4        1.57079  -0.00098  -0.00000   0.00000  -0.00000   1.57079
+    D5       -2.62465  -0.00020   0.00494   0.00487   0.00981  -2.61484
+    D6       -0.56551  -0.00014   0.00512   0.00634   0.01148  -0.55403
+    D7       -3.10549   0.00029   0.00390  -0.00096   0.00296  -3.10253
+    D8        0.01215  -0.00028  -0.00375   0.00167  -0.00209   0.01006
+    D9        1.02525   0.00038   0.00139   0.00467   0.00605   1.03130
+   D10        3.11459   0.00028   0.00171   0.00372   0.00542   3.12000
+   D11       -1.07970   0.00034   0.00158   0.00382   0.00539  -1.07431
+   D12       -1.03480  -0.00009  -0.00052  -0.00222  -0.00278  -1.03758
+   D13        1.05453  -0.00019  -0.00021  -0.00317  -0.00341   1.05113
+   D14       -3.13975  -0.00013  -0.00034  -0.00306  -0.00343   3.14000
+   D15       -3.13323  -0.00015  -0.00065  -0.00281  -0.00342  -3.13665
+   D16       -1.04389  -0.00025  -0.00034  -0.00376  -0.00405  -1.04794
+   D17        1.04501  -0.00019  -0.00047  -0.00366  -0.00408   1.04093
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000713     0.000450     NO
+ RMS     Force            0.000260     0.000300     YES
+ Maximum Displacement     0.014566     0.001800     NO
+ RMS     Displacement     0.004371     0.001200     NO
+ Predicted change in Energy=-1.686222D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040214    0.068343   -0.079966
+      2          6           0       -1.454123   -0.080767    0.039837
+      3          6           0       -2.155894    1.252578   -0.251003
+      4          8           0        0.663620   -0.068473   -1.082061
+      5          8           0        0.613352    0.413784    1.071494
+      6          1           0       -1.763013   -0.828204   -0.679118
+      7          1           0       -1.702265   -0.427103    1.035381
+      8          1           0       -1.916124    1.603321   -1.248174
+      9          1           0       -3.230917    1.130242   -0.183763
+     10          1           0       -1.858856    2.014027    0.461961
+     11          1           0        1.546506    0.523952    0.915411
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506530   0.000000
+     3  C    2.500912   1.534562   0.000000
+     4  O    1.188086   2.396590   3.222653   0.000000
+     5  O    1.331795   2.362912   3.181399   2.207465   0.000000
+     6  H    2.101049   1.082114   2.160392   2.574509   3.202231
+     7  H    2.127369   1.082881   2.163768   3.195245   2.463834
+     8  H    2.747386   2.169924   1.083910   3.078566   3.632370
+     9  H    3.440742   2.161836   1.084049   4.172682   4.106992
+    10  H    2.772335   2.174893   1.084599   3.617139   3.007345
+    11  H    1.862061   3.183723   3.949580   2.262819   0.952510
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761840   0.000000
+     8  H    2.501915   3.063166   0.000000
+     9  H    2.497124   2.499682   1.756547   0.000000
+    10  H    3.064233   2.512459   1.759694   1.755161   0.000000
+    11  H    3.914558   3.387243   4.223263   4.939589   3.744653
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.593012   -0.125587   -0.109776
+      2          6           0        0.796311   -0.020238   -0.682763
+      3          6           0        1.839721    0.060317    0.439595
+      4          8           0       -1.139457   -1.140422    0.178416
+      5          8           0       -1.157820    1.064924    0.083491
+      6          1           0        0.965339   -0.903231   -1.285028
+      7          1           0        0.858145    0.855048   -1.317335
+      8          1           0        1.787220   -0.815230    1.076401
+      9          1           0        2.837005    0.113888    0.018031
+     10          1           0        1.686226    0.941410    1.053165
+     11          1           0       -2.013828    0.925146    0.477176
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7532690           3.9253804           3.2129112
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9482411092 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.001648   -0.000173   -0.000385 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523127.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844561254     A.U. after   10 cycles
+            NFock= 10  Conv=0.72D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000243495   -0.000486049    0.000325057
+      2        6          -0.000122527   -0.000163644   -0.000229461
+      3        6           0.000031453    0.000340134    0.000453482
+      4        8           0.000234324   -0.000002681   -0.000196944
+      5        8           0.000095280    0.000431550   -0.000122708
+      6        1          -0.000025665   -0.000032915   -0.000063740
+      7        1           0.000013702    0.000027703   -0.000092651
+      8        1          -0.000000932    0.000001982   -0.000051518
+      9        1           0.000072988   -0.000064057   -0.000019988
+     10        1          -0.000018740   -0.000062864   -0.000070034
+     11        1          -0.000036387    0.000010841    0.000068505
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000486049 RMS     0.000187908
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000419674 RMS     0.000121138
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.59D-05 DEPred=-1.69D-05 R= 9.45D-01
+ TightC=F SS=  1.41D+00  RLast= 3.29D-02 DXNew= 2.7941D+00 9.8755D-02
+ Trust test= 9.45D-01 RLast= 3.29D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00292   0.01842   0.02229   0.04874   0.05886
+     Eigenvalues ---    0.06577   0.06675   0.10094   0.13253   0.16215
+     Eigenvalues ---    0.16947   0.17336   0.18839   0.22662   0.27345
+     Eigenvalues ---    0.30261   0.38470   0.39410   0.44730   0.46079
+     Eigenvalues ---    0.46842   0.47780   0.51596   0.53875   0.57055
+     Eigenvalues ---    1.117141000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.90698622D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99954    0.00046
+ Iteration  1 RMS(Cart)=  0.00062938 RMS(Int)=  0.00000024
+ Iteration  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000036
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84693   0.00004   0.00000   0.00008   0.00008   2.84701
+    R2        2.24516   0.00029   0.00000   0.00027   0.00027   2.24542
+    R3        2.51673   0.00009   0.00000   0.00014   0.00014   2.51687
+    R4        2.89990   0.00009  -0.00000   0.00035   0.00035   2.90025
+    R5        2.04490   0.00007   0.00000   0.00021   0.00022   2.04511
+    R6        2.04635  -0.00010  -0.00000  -0.00021  -0.00021   2.04614
+    R7        2.04829   0.00005  -0.00000   0.00011   0.00011   2.04841
+    R8        2.04856  -0.00007  -0.00000  -0.00013  -0.00013   2.04842
+    R9        2.04959  -0.00010   0.00000  -0.00022  -0.00022   2.04937
+   R10        1.79998  -0.00005  -0.00000  -0.00012  -0.00012   1.79986
+    A1        2.18480   0.00012   0.00000   0.00040   0.00040   2.18520
+    A2        1.96469  -0.00002   0.00000  -0.00008  -0.00008   1.96460
+    A3        2.13330  -0.00011  -0.00000  -0.00033  -0.00033   2.13296
+    A4        1.93108  -0.00016  -0.00000  -0.00094  -0.00094   1.93014
+    A5        1.87409   0.00005  -0.00000   0.00013   0.00013   1.87422
+    A6        1.90928   0.00007   0.00000   0.00042   0.00042   1.90971
+    A7        1.92164   0.00019  -0.00000  -0.00006  -0.00006   1.92158
+    A8        1.92553  -0.00012   0.00000   0.00027   0.00027   1.92580
+    A9        1.90127  -0.00002  -0.00000   0.00020   0.00020   1.90147
+   A10        1.93303   0.00000  -0.00000  -0.00012  -0.00012   1.93290
+   A11        1.92164  -0.00010  -0.00000  -0.00055  -0.00055   1.92110
+   A12        1.93925   0.00003   0.00000   0.00017   0.00017   1.93942
+   A13        1.88909   0.00002   0.00000  -0.00004  -0.00004   1.88905
+   A14        1.89335   0.00000  -0.00000   0.00016   0.00016   1.89351
+   A15        1.88604   0.00005  -0.00000   0.00040   0.00040   1.88643
+   A16        1.88591   0.00011   0.00000   0.00051   0.00052   1.88643
+    D1       -1.54078  -0.00016  -0.00000   0.00062   0.00062  -1.54016
+    D2        0.55678   0.00001  -0.00001   0.00008   0.00008   0.55685
+    D3        2.61758   0.00005  -0.00001   0.00062   0.00061   2.61820
+    D4        1.57079  -0.00042   0.00000   0.00000   0.00000   1.57079
+    D5       -2.61484  -0.00025  -0.00000  -0.00054  -0.00054  -2.61538
+    D6       -0.55403  -0.00021  -0.00001  -0.00000  -0.00001  -0.55404
+    D7       -3.10253   0.00012  -0.00000   0.00064   0.00064  -3.10189
+    D8        0.01006  -0.00012   0.00000   0.00005   0.00005   0.01011
+    D9        1.03130   0.00008  -0.00000   0.00016   0.00016   1.03146
+   D10        3.12000   0.00005  -0.00000  -0.00032  -0.00032   3.11968
+   D11       -1.07431   0.00006  -0.00000  -0.00007  -0.00007  -1.07438
+   D12       -1.03758   0.00000   0.00000   0.00063   0.00063  -1.03695
+   D13        1.05113  -0.00003   0.00000   0.00014   0.00015   1.05127
+   D14        3.14000  -0.00002   0.00000   0.00039   0.00039   3.14039
+   D15       -3.13665  -0.00002   0.00000   0.00025   0.00025  -3.13640
+   D16       -1.04794  -0.00006   0.00000  -0.00023  -0.00023  -1.04818
+   D17        1.04093  -0.00005   0.00000   0.00001   0.00001   1.04094
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000289     0.000450     YES
+ RMS     Force            0.000073     0.000300     YES
+ Maximum Displacement     0.001789     0.001800     YES
+ RMS     Displacement     0.000629     0.001200     YES
+ Predicted change in Energy=-3.440417D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5065         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1881         -DE/DX =    0.0003              !
+ ! R3    R(1,5)                  1.3318         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5346         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0821         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0829         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0839         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0846         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.1797         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              112.5683         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.2289         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              110.6427         -DE/DX =   -0.0002              !
+ ! A5    A(1,2,6)              107.3777         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.3938         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              110.1018         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              110.3247         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.9348         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.7542         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.102          -DE/DX =   -0.0001              !
+ ! A12   A(2,3,10)             111.1107         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2369         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4809         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0619         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0549         -DE/DX =    0.0001              !
+ ! D1    D(4,1,2,3)            -88.2801         -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)             31.9009         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            149.9763         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)             89.9998         -DE/DX =   -0.0004              !
+ ! D5    D(5,1,2,6)           -149.8192         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)            -31.7437         -DE/DX =   -0.0002              !
+ ! D7    D(2,1,5,11)          -177.7618         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.5762         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             59.089          -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)            178.763          -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.5535         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.4489         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.2251         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.9086         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.7168         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.0428         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            59.6408         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02819069 RMS(Int)=  0.02005081
+ Iteration  2 RMS(Cart)=  0.00065957 RMS(Int)=  0.02004537
+ Iteration  3 RMS(Cart)=  0.00000223 RMS(Int)=  0.02004537
+ Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.02004537
+ Iteration  1 RMS(Cart)=  0.01591393 RMS(Int)=  0.01137264
+ Iteration  2 RMS(Cart)=  0.00900638 RMS(Int)=  0.01269215
+ Iteration  3 RMS(Cart)=  0.00510297 RMS(Int)=  0.01439929
+ Iteration  4 RMS(Cart)=  0.00289359 RMS(Int)=  0.01557815
+ Iteration  5 RMS(Cart)=  0.00164158 RMS(Int)=  0.01629926
+ Iteration  6 RMS(Cart)=  0.00093156 RMS(Int)=  0.01672298
+ Iteration  7 RMS(Cart)=  0.00052873 RMS(Int)=  0.01696776
+ Iteration  8 RMS(Cart)=  0.00030012 RMS(Int)=  0.01710802
+ Iteration  9 RMS(Cart)=  0.00017037 RMS(Int)=  0.01718806
+ Iteration 10 RMS(Cart)=  0.00009671 RMS(Int)=  0.01723362
+ Iteration 11 RMS(Cart)=  0.00005490 RMS(Int)=  0.01725953
+ Iteration 12 RMS(Cart)=  0.00003117 RMS(Int)=  0.01727426
+ Iteration 13 RMS(Cart)=  0.00001769 RMS(Int)=  0.01728262
+ Iteration 14 RMS(Cart)=  0.00001004 RMS(Int)=  0.01728737
+ Iteration 15 RMS(Cart)=  0.00000570 RMS(Int)=  0.01729006
+ Iteration 16 RMS(Cart)=  0.00000324 RMS(Int)=  0.01729159
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.01729246
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.01729296
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01729324
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.043294    0.122746   -0.072185
+      2          6           0       -1.445605   -0.051129    0.078968
+      3          6           0       -2.178748    1.250746   -0.272580
+      4          8           0        0.646234    0.013372   -1.090275
+      5          8           0        0.653224    0.333834    1.093597
+      6          1           0       -1.763102   -0.781159   -0.654189
+      7          1           0       -1.661498   -0.429634    1.070279
+      8          1           0       -1.938450    1.566456   -1.281387
+      9          1           0       -3.250753    1.102581   -0.209926
+     10          1           0       -1.908546    2.048273    0.411013
+     11          1           0        1.586451    0.425614    0.926685
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506619   0.000000
+     3  C    2.500003   1.534915   0.000000
+     4  O    1.188279   2.397307   3.190649   0.000000
+     5  O    1.332524   2.362785   3.275246   2.207269   0.000000
+     6  H    2.102103   1.082251   2.108797   2.574170   3.183802
+     7  H    2.125244   1.082854   2.212350   3.192158   2.437492
+     8  H    2.733822   2.170264   1.084024   3.021455   3.725142
+     9  H    3.439447   2.161728   1.084008   4.141003   4.187026
+    10  H    2.784028   2.175329   1.084600   3.594661   3.157196
+    11  H    1.863009   3.184222   4.036806   2.263200   0.952468
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762862   0.000000
+     8  H    2.436272   3.097000   0.000000
+     9  H    2.441097   2.551928   1.756516   0.000000
+    10  H    3.026796   2.575982   1.759903   1.755397   0.000000
+    11  H    3.895506   3.361732   4.313007   5.014849   3.887666
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579414   -0.118836   -0.082660
+      2          6           0        0.788383    0.126530   -0.664749
+      3          6           0        1.863785    0.029243    0.426126
+      4          8           0       -1.066974   -1.187822    0.094994
+      5          8           0       -1.247891    1.011487    0.143456
+      6          1           0        0.993783   -0.676636   -1.360451
+      7          1           0        0.783654    1.066502   -1.202340
+      8          1           0        1.831196   -0.939110    0.912272
+      9          1           0        2.848170    0.157035   -0.009452
+     10          1           0        1.726721    0.797225    1.179634
+     11          1           0       -2.101132    0.784032    0.500439
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8824238           3.8786750           3.1687170
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7155546404 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.998551   -0.050827   -0.002394   -0.017535 Ang=  -6.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523069.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842996525     A.U. after   12 cycles
+            NFock= 12  Conv=0.78D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002732649   -0.017278361    0.003367592
+      2        6          -0.001325619    0.002800830   -0.011670602
+      3        6          -0.000923597    0.002338727    0.008481643
+      4        8          -0.000684685    0.006575703   -0.001173828
+      5        8          -0.000721723    0.005195085   -0.001159712
+      6        1           0.003862283   -0.004867005    0.002046099
+      7        1          -0.002881999    0.004980205   -0.000057919
+      8        1           0.000764747   -0.001201434    0.000420014
+      9        1          -0.000050177    0.000324145    0.000079122
+     10        1          -0.000796340    0.001255284   -0.000317706
+     11        1           0.000024461   -0.000123179   -0.000014702
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017278361 RMS     0.004592172
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007310024 RMS     0.002505355
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00292   0.01840   0.02232   0.04930   0.05859
+     Eigenvalues ---    0.06586   0.06680   0.10100   0.13278   0.16203
+     Eigenvalues ---    0.16948   0.17326   0.18838   0.22606   0.27387
+     Eigenvalues ---    0.30239   0.38445   0.39416   0.44723   0.46076
+     Eigenvalues ---    0.46823   0.47775   0.51598   0.53882   0.57055
+     Eigenvalues ---    1.117111000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.70269475D-03 EMin= 2.92435245D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03791814 RMS(Int)=  0.00165920
+ Iteration  2 RMS(Cart)=  0.00157531 RMS(Int)=  0.00049522
+ Iteration  3 RMS(Cart)=  0.00000160 RMS(Int)=  0.00049522
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049522
+ Iteration  1 RMS(Cart)=  0.00000955 RMS(Int)=  0.00000675
+ Iteration  2 RMS(Cart)=  0.00000541 RMS(Int)=  0.00000753
+ Iteration  3 RMS(Cart)=  0.00000307 RMS(Int)=  0.00000854
+ Iteration  4 RMS(Cart)=  0.00000174 RMS(Int)=  0.00000924
+ Iteration  5 RMS(Cart)=  0.00000099 RMS(Int)=  0.00000967
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84710   0.00058   0.00000   0.00101   0.00101   2.84811
+    R2        2.24552   0.00005   0.00000   0.00160   0.00160   2.24712
+    R3        2.51810  -0.00054   0.00000  -0.00183  -0.00183   2.51628
+    R4        2.90057   0.00080   0.00000   0.00150   0.00150   2.90207
+    R5        2.04516   0.00076   0.00000   0.00252   0.00252   2.04768
+    R6        2.04630  -0.00122   0.00000  -0.00256  -0.00256   2.04374
+    R7        2.04851  -0.00057   0.00000  -0.00043  -0.00043   2.04807
+    R8        2.04848   0.00001   0.00000  -0.00066  -0.00066   2.04782
+    R9        2.04960   0.00052   0.00000  -0.00063  -0.00063   2.04896
+   R10        1.79990   0.00001   0.00000  -0.00053  -0.00053   1.79937
+    A1        2.18557   0.00008   0.00000  -0.00235  -0.00382   2.18175
+    A2        1.96368   0.00042   0.00000   0.00693   0.00546   1.96914
+    A3        2.13163  -0.00010   0.00000   0.00179   0.00033   2.13196
+    A4        1.92961   0.00231   0.00000  -0.00676  -0.00739   1.92222
+    A5        1.87528  -0.00391   0.00000  -0.00440  -0.00482   1.87046
+    A6        1.90627   0.00235   0.00000   0.01375   0.01272   1.91899
+    A7        1.85131   0.00658   0.00000   0.06067   0.06101   1.91232
+    A8        1.99425  -0.00721   0.00000  -0.05915  -0.05893   1.93532
+    A9        1.90275  -0.00000   0.00000  -0.00033   0.00053   1.90329
+   A10        1.93294  -0.00247   0.00000  -0.00330  -0.00330   1.92964
+   A11        1.92110   0.00043   0.00000  -0.00236  -0.00236   1.91874
+   A12        1.93942   0.00239   0.00000   0.00198   0.00198   1.94140
+   A13        1.88895   0.00067   0.00000   0.00214   0.00213   1.89108
+   A14        1.89353  -0.00002   0.00000   0.00100   0.00100   1.89453
+   A15        1.88646  -0.00101   0.00000   0.00070   0.00070   1.88716
+   A16        1.88644  -0.00005   0.00000   0.00236   0.00236   1.88880
+    D1       -1.46819  -0.00113   0.00000   0.09933   0.09921  -1.36898
+    D2        0.54466   0.00570   0.00000   0.16551   0.16540   0.71006
+    D3        2.60627   0.00477   0.00000   0.17009   0.17021   2.77648
+    D4        1.74533  -0.00731   0.00000   0.00000  -0.00000   1.74533
+    D5       -2.52500  -0.00048   0.00000   0.06618   0.06619  -2.45882
+    D6       -0.46340  -0.00141   0.00000   0.07076   0.07100  -0.39240
+    D7        3.13182   0.00288   0.00000   0.04683   0.04692  -3.10445
+    D8        0.05960  -0.00309   0.00000  -0.04878  -0.04886   0.01074
+    D9        1.00356   0.00035   0.00000   0.01770   0.01750   1.02106
+   D10        3.09169  -0.00012   0.00000   0.01674   0.01654   3.10824
+   D11       -1.10234   0.00044   0.00000   0.01734   0.01714  -1.08519
+   D12       -1.02425   0.00013   0.00000  -0.00764  -0.00800  -1.03225
+   D13        1.06388  -0.00034   0.00000  -0.00860  -0.00896   1.05492
+   D14       -3.13015   0.00022   0.00000  -0.00799  -0.00836  -3.13851
+   D15       -3.12081  -0.00011   0.00000  -0.01381  -0.01325  -3.13405
+   D16       -1.03268  -0.00058   0.00000  -0.01477  -0.01420  -1.04688
+   D17        1.05648  -0.00002   0.00000  -0.01417  -0.01360   1.04288
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005181     0.000450     NO
+ RMS     Force            0.001866     0.000300     NO
+ Maximum Displacement     0.157206     0.001800     NO
+ RMS     Displacement     0.038041     0.001200     NO
+ Predicted change in Energy=-1.472656D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039535    0.103458   -0.072638
+      2          6           0       -1.451309   -0.066329    0.069036
+      3          6           0       -2.168061    1.247601   -0.274856
+      4          8           0        0.631948    0.096562   -1.103666
+      5          8           0        0.650158    0.300266    1.094173
+      6          1           0       -1.753166   -0.837939   -0.629289
+      7          1           0       -1.692513   -0.385578    1.073797
+      8          1           0       -1.928728    1.558615   -1.285103
+      9          1           0       -3.240978    1.112571   -0.204591
+     10          1           0       -1.882527    2.040802    0.407006
+     11          1           0        1.578142    0.431672    0.926131
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507154   0.000000
+     3  C    2.494682   1.535711   0.000000
+     4  O    1.189125   2.396189   3.138769   0.000000
+     5  O    1.331557   2.366740   3.273231   2.207334   0.000000
+     6  H    2.099967   1.083585   2.155746   2.605205   3.168879
+     7  H    2.133883   1.081501   2.170780   3.221323   2.441086
+     8  H    2.731595   2.168424   1.083794   2.954248   3.727606
+     9  H    3.434747   2.160461   1.083661   4.103677   4.181813
+    10  H    2.770863   2.177194   1.084265   3.519202   3.148993
+    11  H    1.863485   3.187505   4.017729   2.264433   0.952187
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.763182   0.000000
+     8  H    2.490860   3.065957   0.000000
+     9  H    2.489667   2.505288   1.757401   0.000000
+    10  H    3.062318   2.523496   1.760077   1.755292   0.000000
+    11  H    3.889583   3.374445   4.296242   4.996606   3.851625
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.583208   -0.115525   -0.117714
+      2          6           0        0.790400    0.171352   -0.667637
+      3          6           0        1.845691    0.012817    0.436735
+      4          8           0       -1.026416   -1.201423    0.078279
+      5          8           0       -1.266432    0.990968    0.168503
+      6          1           0        0.977112   -0.550095   -1.454281
+      7          1           0        0.818939    1.167372   -1.088083
+      8          1           0        1.817603   -0.989098    0.849029
+      9          1           0        2.835007    0.186837    0.030172
+     10          1           0        1.682030    0.721432    1.240918
+     11          1           0       -2.105198    0.735325    0.539688
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8209031           3.9135326           3.2001386
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8890460440 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999754   -0.021421    0.001703   -0.005575 Ang=  -2.54 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844408334     A.U. after   12 cycles
+            NFock= 12  Conv=0.59D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001800727   -0.001118202    0.000215866
+      2        6           0.000316596    0.001084813   -0.002834021
+      3        6          -0.000269798   -0.001057199    0.000194863
+      4        8          -0.001127918    0.000197072    0.000983595
+      5        8          -0.000839297    0.000378400    0.000129047
+      6        1           0.000011060   -0.000032928    0.000765293
+      7        1           0.000070605    0.000080521    0.000315176
+      8        1           0.000004237    0.000006125    0.000297380
+      9        1          -0.000311137    0.000330735    0.000068556
+     10        1           0.000068460    0.000213017    0.000236011
+     11        1           0.000276464   -0.000082355   -0.000371768
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002834021 RMS     0.000769568
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001415886 RMS     0.000419988
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.47D-03 R= 9.59D-01
+ TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 2.7941D+00 8.9682D-01
+ Trust test= 9.59D-01 RLast= 2.99D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00292   0.01844   0.02326   0.04991   0.05884
+     Eigenvalues ---    0.06588   0.06686   0.10029   0.13217   0.16208
+     Eigenvalues ---    0.16917   0.17332   0.18860   0.22444   0.27363
+     Eigenvalues ---    0.30267   0.38466   0.39455   0.44722   0.46078
+     Eigenvalues ---    0.46869   0.47758   0.51576   0.53890   0.57056
+     Eigenvalues ---    1.118131000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.53740801D-05 EMin= 2.92425478D-03
+ Quartic linear search produced a step of  0.04247.
+ Iteration  1 RMS(Cart)=  0.00532904 RMS(Int)=  0.00003113
+ Iteration  2 RMS(Cart)=  0.00002364 RMS(Int)=  0.00002496
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002496
+ Iteration  1 RMS(Cart)=  0.00000227 RMS(Int)=  0.00000161
+ Iteration  2 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000179
+ Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000204
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84811  -0.00005   0.00004  -0.00005  -0.00001   2.84810
+    R2        2.24712  -0.00142   0.00007  -0.00143  -0.00137   2.24575
+    R3        2.51628  -0.00043  -0.00008  -0.00071  -0.00079   2.51549
+    R4        2.90207  -0.00038   0.00006  -0.00188  -0.00181   2.90026
+    R5        2.04768  -0.00047   0.00011  -0.00168  -0.00158   2.04610
+    R6        2.04374   0.00025  -0.00011   0.00105   0.00094   2.04468
+    R7        2.04807  -0.00027  -0.00002  -0.00060  -0.00062   2.04745
+    R8        2.04782   0.00027  -0.00003   0.00064   0.00061   2.04843
+    R9        2.04896   0.00032  -0.00003   0.00071   0.00069   2.04965
+   R10        1.79937   0.00032  -0.00002   0.00071   0.00069   1.80006
+    A1        2.18175  -0.00057  -0.00016  -0.00174  -0.00196   2.17979
+    A2        1.96914   0.00012   0.00023   0.00007   0.00024   1.96938
+    A3        2.13196   0.00044   0.00001   0.00175   0.00170   2.13366
+    A4        1.92222   0.00117  -0.00031   0.00706   0.00670   1.92892
+    A5        1.87046  -0.00020  -0.00020   0.00276   0.00249   1.87295
+    A6        1.91899  -0.00055   0.00054  -0.00589  -0.00538   1.91361
+    A7        1.91232   0.00016   0.00259   0.00223   0.00480   1.91712
+    A8        1.93532  -0.00059  -0.00250  -0.00308  -0.00556   1.92976
+    A9        1.90329   0.00002   0.00002  -0.00295  -0.00288   1.90041
+   A10        1.92964  -0.00000  -0.00014   0.00164   0.00149   1.93113
+   A11        1.91874   0.00052  -0.00010   0.00271   0.00261   1.92135
+   A12        1.94140  -0.00016   0.00008  -0.00175  -0.00166   1.93973
+   A13        1.89108  -0.00013   0.00009   0.00010   0.00018   1.89126
+   A14        1.89453  -0.00002   0.00004  -0.00090  -0.00085   1.89368
+   A15        1.88716  -0.00022   0.00003  -0.00187  -0.00184   1.88532
+   A16        1.88880  -0.00059   0.00010  -0.00288  -0.00278   1.88602
+    D1       -1.36898  -0.00027   0.00421  -0.00328   0.00092  -1.36806
+    D2        0.71006   0.00046   0.00702   0.00497   0.01200   0.72206
+    D3        2.77648   0.00006   0.00723  -0.00018   0.00706   2.78353
+    D4        1.74533  -0.00058  -0.00000   0.00000   0.00000   1.74533
+    D5       -2.45882   0.00014   0.00281   0.00826   0.01108  -2.44774
+    D6       -0.39240  -0.00026   0.00302   0.00310   0.00613  -0.38626
+    D7       -3.10445   0.00008   0.00199  -0.00771  -0.00571  -3.11016
+    D8        0.01074  -0.00024  -0.00207  -0.00459  -0.00667   0.00407
+    D9        1.02106   0.00018   0.00074   0.00090   0.00164   1.02270
+   D10        3.10824   0.00035   0.00070   0.00377   0.00448   3.11271
+   D11       -1.08519   0.00031   0.00073   0.00209   0.00282  -1.08237
+   D12       -1.03225  -0.00036  -0.00034  -0.00799  -0.00836  -1.04061
+   D13        1.05492  -0.00019  -0.00038  -0.00512  -0.00552   1.04940
+   D14       -3.13851  -0.00023  -0.00035  -0.00680  -0.00718   3.13750
+   D15       -3.13405  -0.00012  -0.00056  -0.00381  -0.00435  -3.13841
+   D16       -1.04688   0.00005  -0.00060  -0.00094  -0.00152  -1.04840
+   D17        1.04288   0.00001  -0.00058  -0.00262  -0.00317   1.03970
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001416     0.000450     NO
+ RMS     Force            0.000402     0.000300     NO
+ Maximum Displacement     0.017012     0.001800     NO
+ RMS     Displacement     0.005327     0.001200     NO
+ Predicted change in Energy=-2.018186D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042436    0.104059   -0.072492
+      2          6           0       -1.449063   -0.063227    0.065161
+      3          6           0       -2.171187    1.247187   -0.276616
+      4          8           0        0.634982    0.098117   -1.102615
+      5          8           0        0.650540    0.298068    1.095627
+      6          1           0       -1.751230   -0.840352   -0.625581
+      7          1           0       -1.688360   -0.377565    1.072459
+      8          1           0       -1.934957    1.561461   -1.286232
+      9          1           0       -3.244097    1.110966   -0.203618
+     10          1           0       -1.886417    2.040317    0.406226
+     11          1           0        1.579853    0.422670    0.927680
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507150   0.000000
+     3  C    2.499707   1.534751   0.000000
+     4  O    1.188402   2.394364   3.142805   0.000000
+     5  O    1.331140   2.366586   3.278112   2.207372   0.000000
+     6  H    2.101203   1.082752   2.157767   2.608121   3.166552
+     7  H    2.130382   1.081998   2.166320   3.217940   2.434639
+     8  H    2.739939   2.168402   1.083465   2.963052   3.735533
+     9  H    3.439819   2.161740   1.083984   4.108688   4.185336
+    10  H    2.774660   2.175431   1.084629   3.522243   3.153864
+    11  H    1.861588   3.186592   4.024979   2.262789   0.952551
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761097   0.000000
+     8  H    2.497783   3.063340   0.000000
+     9  H    2.492859   2.502881   1.757511   0.000000
+    10  H    3.062867   2.515799   1.759566   1.754678   0.000000
+    11  H    3.886381   3.367870   4.307219   5.002407   3.860534
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.585143   -0.115647   -0.116660
+      2          6           0        0.789536    0.169638   -0.664722
+      3          6           0        1.849852    0.012578    0.433697
+      4          8           0       -1.027255   -1.201302    0.078765
+      5          8           0       -1.267547    0.991116    0.168534
+      6          1           0        0.974255   -0.543211   -1.458495
+      7          1           0        0.815941    1.169079   -1.078413
+      8          1           0        1.826668   -0.988832    0.846658
+      9          1           0        2.838056    0.190760    0.025378
+     10          1           0        1.686791    0.720749    1.238883
+     11          1           0       -2.108769    0.733530    0.533702
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8390159           3.9064762           3.1935660
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8778063669 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000203   -0.000422   -0.000104 Ang=  -0.05 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844427733     A.U. after   10 cycles
+            NFock= 10  Conv=0.85D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000092654   -0.000386915    0.000176259
+      2        6          -0.000120877    0.000494606   -0.000209874
+      3        6           0.000036809   -0.000270649    0.000079855
+      4        8           0.000129234    0.000040017   -0.000036655
+      5        8           0.000066285    0.000175025   -0.000097901
+      6        1          -0.000023585   -0.000117194   -0.000027850
+      7        1          -0.000059676   -0.000142562    0.000050717
+      8        1           0.000010964    0.000057340   -0.000002320
+      9        1          -0.000005458   -0.000001827    0.000012927
+     10        1           0.000060476    0.000093057    0.000053043
+     11        1          -0.000001517    0.000059101    0.000001798
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000494606 RMS     0.000145816
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000211047 RMS     0.000078753
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.94D-05 DEPred=-2.02D-05 R= 9.61D-01
+ TightC=F SS=  1.41D+00  RLast= 2.88D-02 DXNew= 2.7941D+00 8.6414D-02
+ Trust test= 9.61D-01 RLast= 2.88D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.01881   0.02333   0.05150   0.05779
+     Eigenvalues ---    0.06493   0.06679   0.10001   0.13204   0.16120
+     Eigenvalues ---    0.16830   0.17334   0.18875   0.22486   0.27350
+     Eigenvalues ---    0.30450   0.38679   0.39946   0.44685   0.46105
+     Eigenvalues ---    0.46784   0.47766   0.51540   0.53877   0.57075
+     Eigenvalues ---    1.120541000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.74129413D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.94791    0.05209
+ Iteration  1 RMS(Cart)=  0.00072000 RMS(Int)=  0.00000102
+ Iteration  2 RMS(Cart)=  0.00000079 RMS(Int)=  0.00000059
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000026
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84810   0.00008   0.00000   0.00014   0.00014   2.84824
+    R2        2.24575   0.00010   0.00007   0.00006   0.00013   2.24589
+    R3        2.51549  -0.00002   0.00004  -0.00013  -0.00009   2.51540
+    R4        2.90026  -0.00018   0.00009  -0.00072  -0.00063   2.89963
+    R5        2.04610   0.00011   0.00008   0.00024   0.00032   2.04642
+    R6        2.04468   0.00010  -0.00005   0.00018   0.00014   2.04482
+    R7        2.04745   0.00002   0.00003  -0.00001   0.00002   2.04747
+    R8        2.04843   0.00001  -0.00003   0.00003   0.00000   2.04843
+    R9        2.04965   0.00012  -0.00004   0.00033   0.00029   2.04995
+   R10        1.80006   0.00001  -0.00004   0.00010   0.00007   1.80013
+    A1        2.17979   0.00005   0.00010  -0.00006   0.00004   2.17983
+    A2        1.96938   0.00011  -0.00001   0.00038   0.00037   1.96975
+    A3        2.13366  -0.00017  -0.00009  -0.00034  -0.00043   2.13323
+    A4        1.92892  -0.00002  -0.00035   0.00043   0.00008   1.92900
+    A5        1.87295  -0.00002  -0.00013  -0.00020  -0.00033   1.87262
+    A6        1.91361   0.00003   0.00028   0.00005   0.00033   1.91394
+    A7        1.91712   0.00010  -0.00025   0.00047   0.00022   1.91735
+    A8        1.92976  -0.00003   0.00029   0.00022   0.00051   1.93027
+    A9        1.90041  -0.00006   0.00015  -0.00101  -0.00086   1.89955
+   A10        1.93113   0.00006  -0.00008   0.00037   0.00030   1.93143
+   A11        1.92135  -0.00001  -0.00014   0.00016   0.00002   1.92137
+   A12        1.93973  -0.00002   0.00009  -0.00018  -0.00009   1.93964
+   A13        1.89126  -0.00000  -0.00001   0.00018   0.00017   1.89143
+   A14        1.89368  -0.00004   0.00004  -0.00043  -0.00039   1.89329
+   A15        1.88532   0.00001   0.00010  -0.00011  -0.00001   1.88531
+   A16        1.88602   0.00001   0.00014  -0.00012   0.00003   1.88605
+    D1       -1.36806  -0.00004  -0.00005   0.00085   0.00081  -1.36725
+    D2        0.72206   0.00006  -0.00063   0.00155   0.00092   0.72298
+    D3        2.78353  -0.00001  -0.00037   0.00026  -0.00011   2.78343
+    D4        1.74533  -0.00021  -0.00000   0.00000   0.00000   1.74533
+    D5       -2.44774  -0.00011  -0.00058   0.00069   0.00012  -2.44762
+    D6       -0.38626  -0.00018  -0.00032  -0.00059  -0.00091  -0.38718
+    D7       -3.11016   0.00013   0.00030   0.00258   0.00288  -3.10729
+    D8        0.00407  -0.00003   0.00035   0.00175   0.00210   0.00618
+    D9        1.02270  -0.00000  -0.00009   0.00026   0.00018   1.02288
+   D10        3.11271   0.00002  -0.00023   0.00082   0.00058   3.11330
+   D11       -1.08237   0.00002  -0.00015   0.00067   0.00052  -1.08185
+   D12       -1.04061  -0.00003   0.00044  -0.00004   0.00039  -1.04022
+   D13        1.04940  -0.00001   0.00029   0.00051   0.00080   1.05020
+   D14        3.13750  -0.00001   0.00037   0.00037   0.00074   3.13824
+   D15       -3.13841  -0.00001   0.00023   0.00076   0.00099  -3.13741
+   D16       -1.04840   0.00002   0.00008   0.00132   0.00140  -1.04699
+   D17        1.03970   0.00002   0.00017   0.00117   0.00134   1.04104
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000185     0.000450     YES
+ RMS     Force            0.000062     0.000300     YES
+ Maximum Displacement     0.003078     0.001800     NO
+ RMS     Displacement     0.000720     0.001200     YES
+ Predicted change in Energy=-4.863967D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.042294    0.103593   -0.072251
+      2          6           0       -1.449350   -0.063211    0.065200
+      3          6           0       -2.170949    1.247088   -0.276638
+      4          8           0        0.634971    0.098203   -1.102384
+      5          8           0        0.650703    0.297474    1.095679
+      6          1           0       -1.751363   -0.840507   -0.625680
+      7          1           0       -1.689186   -0.378346    1.072198
+      8          1           0       -1.934842    1.561434   -1.286272
+      9          1           0       -3.243886    1.111317   -0.203199
+     10          1           0       -1.885567    2.040357    0.406032
+     11          1           0        1.579676    0.424299    0.927315
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507222   0.000000
+     3  C    2.499559   1.534419   0.000000
+     4  O    1.188473   2.394515   3.142448   0.000000
+     5  O    1.331095   2.366897   3.278222   2.207133   0.000000
+     6  H    2.101146   1.082920   2.157761   2.608259   3.166701
+     7  H    2.130740   1.082070   2.166446   3.218324   2.435644
+     8  H    2.740112   2.168329   1.083476   2.962904   3.735817
+     9  H    3.439714   2.161461   1.083984   4.108585   4.185361
+    10  H    2.774248   2.175189   1.084784   3.521419   3.153715
+    11  H    1.861593   3.186833   4.024136   2.262406   0.952587
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760752   0.000000
+     8  H    2.497872   3.063572   0.000000
+     9  H    2.493137   2.502564   1.757626   0.000000
+    10  H    3.062975   2.516439   1.759457   1.754796   0.000000
+    11  H    3.886817   3.369078   4.306377   5.001680   3.858923
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.585089   -0.115504   -0.117048
+      2          6           0        0.789854    0.169944   -0.664558
+      3          6           0        1.849649    0.012449    0.433837
+      4          8           0       -1.027103   -1.201245    0.078550
+      5          8           0       -1.267887    0.990870    0.168499
+      6          1           0        0.974466   -0.542773   -1.458705
+      7          1           0        0.816539    1.169234   -1.078784
+      8          1           0        1.826682   -0.989109    0.846480
+      9          1           0        2.837924    0.191334    0.025997
+     10          1           0        1.685991    0.720093    1.239576
+     11          1           0       -2.108164    0.732883    0.535649
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8399620           3.9063401           3.1937680
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8786386057 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000124    0.000049   -0.000038 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844428251     A.U. after    8 cycles
+            NFock=  8  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000046570   -0.000263546    0.000064298
+      2        6          -0.000029193    0.000088992   -0.000261280
+      3        6           0.000014681   -0.000030731    0.000156565
+      4        8           0.000001388    0.000007612    0.000009476
+      5        8           0.000018780    0.000226292   -0.000012485
+      6        1          -0.000009272   -0.000008315   -0.000000616
+      7        1          -0.000014463   -0.000043606    0.000045414
+      8        1           0.000002573    0.000014717   -0.000005701
+      9        1          -0.000004304    0.000008716   -0.000001726
+     10        1           0.000012064    0.000016916    0.000006779
+     11        1          -0.000038824   -0.000017047   -0.000000724
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000263546 RMS     0.000084798
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000198122 RMS     0.000048337
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -5.17D-07 DEPred=-4.86D-07 R= 1.06D+00
+ Trust test= 1.06D+00 RLast= 4.93D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00292   0.02139   0.02340   0.05053   0.05397
+     Eigenvalues ---    0.06331   0.06685   0.09889   0.13268   0.15911
+     Eigenvalues ---    0.16739   0.17395   0.18637   0.22468   0.27302
+     Eigenvalues ---    0.30477   0.37164   0.39747   0.44532   0.46047
+     Eigenvalues ---    0.46716   0.47762   0.51821   0.53116   0.57144
+     Eigenvalues ---    1.121111000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-5.27618223D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99422    0.00108    0.00470
+ Iteration  1 RMS(Cart)=  0.00013189 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000006
+ Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000016
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84824   0.00002  -0.00000   0.00006   0.00006   2.84830
+    R2        2.24589  -0.00001   0.00001  -0.00000   0.00000   2.24589
+    R3        2.51540   0.00001   0.00000   0.00002   0.00002   2.51543
+    R4        2.89963  -0.00004   0.00001  -0.00016  -0.00015   2.89948
+    R5        2.04642   0.00001   0.00001   0.00002   0.00002   2.04645
+    R6        2.04482   0.00006  -0.00001   0.00012   0.00012   2.04493
+    R7        2.04747   0.00001   0.00000   0.00002   0.00002   2.04749
+    R8        2.04843   0.00000  -0.00000   0.00001   0.00001   2.04844
+    R9        2.04995   0.00002  -0.00000   0.00007   0.00006   2.05001
+   R10        1.80013  -0.00004  -0.00000  -0.00007  -0.00008   1.80005
+    A1        2.17983   0.00000   0.00001   0.00000   0.00001   2.17985
+    A2        1.96975   0.00001  -0.00000   0.00005   0.00004   1.96979
+    A3        2.13323  -0.00001  -0.00001  -0.00005  -0.00006   2.13317
+    A4        1.92900  -0.00001  -0.00003   0.00005   0.00002   1.92902
+    A5        1.87262   0.00000  -0.00001  -0.00003  -0.00004   1.87258
+    A6        1.91394   0.00000   0.00002   0.00004   0.00006   1.91401
+    A7        1.91735   0.00008  -0.00002  -0.00003  -0.00005   1.91730
+    A8        1.93027  -0.00006   0.00002   0.00020   0.00022   1.93050
+    A9        1.89955  -0.00001   0.00002  -0.00024  -0.00022   1.89933
+   A10        1.93143   0.00001  -0.00001   0.00006   0.00005   1.93148
+   A11        1.92137   0.00001  -0.00001   0.00014   0.00012   1.92149
+   A12        1.93964  -0.00001   0.00001  -0.00003  -0.00002   1.93962
+   A13        1.89143  -0.00001  -0.00000  -0.00000  -0.00000   1.89142
+   A14        1.89329  -0.00001   0.00001  -0.00014  -0.00013   1.89316
+   A15        1.88531  -0.00000   0.00001  -0.00003  -0.00002   1.88529
+   A16        1.88605  -0.00002   0.00001  -0.00010  -0.00008   1.88597
+    D1       -1.36725  -0.00008  -0.00001   0.00008   0.00007  -1.36719
+    D2        0.72298   0.00002  -0.00006   0.00006  -0.00001   0.72298
+    D3        2.78343   0.00001  -0.00003  -0.00023  -0.00026   2.78316
+    D4        1.74533  -0.00020  -0.00000   0.00000   0.00000   1.74533
+    D5       -2.44762  -0.00011  -0.00005  -0.00002  -0.00007  -2.44770
+    D6       -0.38718  -0.00012  -0.00002  -0.00031  -0.00033  -0.38751
+    D7       -3.10729   0.00005   0.00001  -0.00045  -0.00044  -3.10773
+    D8        0.00618  -0.00007   0.00002  -0.00053  -0.00051   0.00567
+    D9        1.02288   0.00003  -0.00001  -0.00003  -0.00004   1.02284
+   D10        3.11330   0.00003  -0.00002   0.00010   0.00007   3.11337
+   D11       -1.08185   0.00003  -0.00002   0.00013   0.00011  -1.08174
+   D12       -1.04022  -0.00002   0.00004  -0.00000   0.00004  -1.04018
+   D13        1.05020  -0.00001   0.00002   0.00012   0.00014   1.05034
+   D14        3.13824  -0.00001   0.00003   0.00015   0.00018   3.13842
+   D15       -3.13741  -0.00002   0.00001   0.00019   0.00020  -3.13721
+   D16       -1.04699  -0.00001  -0.00000   0.00031   0.00031  -1.04668
+   D17        1.04104  -0.00001   0.00001   0.00034   0.00035   1.04139
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000058     0.000450     YES
+ RMS     Force            0.000015     0.000300     YES
+ Maximum Displacement     0.000437     0.001800     YES
+ RMS     Displacement     0.000132     0.001200     YES
+ Predicted change in Energy=-2.609348D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5072         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3311         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5344         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0829         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0821         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0835         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0848         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.8952         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.8583         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.225          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.5236         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.2932         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.661          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.8558         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              110.5965         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.8361         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6628         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0861         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1334         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3709         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4776         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0202         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0627         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -78.3379         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)             41.4238         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            159.4786         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             99.9999         -DE/DX =   -0.0002              !
+ ! D5    D(5,1,2,6)           -140.2384         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            -22.1835         -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)          -178.0346         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.3539         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             58.6067         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            178.3789         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -61.9853         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -59.6003         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.1719         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.8077         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.7606         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.9884         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.6474         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02822860 RMS(Int)=  0.02005402
+ Iteration  2 RMS(Cart)=  0.00068466 RMS(Int)=  0.02004851
+ Iteration  3 RMS(Cart)=  0.00000235 RMS(Int)=  0.02004851
+ Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.02004851
+ Iteration  1 RMS(Cart)=  0.01592292 RMS(Int)=  0.01137875
+ Iteration  2 RMS(Cart)=  0.00900976 RMS(Int)=  0.01269890
+ Iteration  3 RMS(Cart)=  0.00510547 RMS(Int)=  0.01440757
+ Iteration  4 RMS(Cart)=  0.00289579 RMS(Int)=  0.01558805
+ Iteration  5 RMS(Cart)=  0.00164340 RMS(Int)=  0.01631049
+ Iteration  6 RMS(Cart)=  0.00093297 RMS(Int)=  0.01673519
+ Iteration  7 RMS(Cart)=  0.00052975 RMS(Int)=  0.01698065
+ Iteration  8 RMS(Cart)=  0.00030083 RMS(Int)=  0.01712137
+ Iteration  9 RMS(Cart)=  0.00017085 RMS(Int)=  0.01720170
+ Iteration 10 RMS(Cart)=  0.00009703 RMS(Int)=  0.01724746
+ Iteration 11 RMS(Cart)=  0.00005511 RMS(Int)=  0.01727349
+ Iteration 12 RMS(Cart)=  0.00003130 RMS(Int)=  0.01728829
+ Iteration 13 RMS(Cart)=  0.00001778 RMS(Int)=  0.01729669
+ Iteration 14 RMS(Cart)=  0.00001010 RMS(Int)=  0.01730147
+ Iteration 15 RMS(Cart)=  0.00000573 RMS(Int)=  0.01730418
+ Iteration 16 RMS(Cart)=  0.00000326 RMS(Int)=  0.01730573
+ Iteration 17 RMS(Cart)=  0.00000185 RMS(Int)=  0.01730660
+ Iteration 18 RMS(Cart)=  0.00000105 RMS(Int)=  0.01730710
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01730738
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045416    0.159506   -0.057019
+      2          6           0       -1.440934   -0.030918    0.105537
+      3          6           0       -2.193276    1.244195   -0.297946
+      4          8           0        0.618724    0.180822   -1.097904
+      5          8           0        0.688929    0.216866    1.107549
+      6          1           0       -1.748203   -0.791250   -0.601765
+      7          1           0       -1.652234   -0.378853    1.108269
+      8          1           0       -1.951950    1.524542   -1.316387
+      9          1           0       -3.263082    1.081818   -0.232777
+     10          1           0       -1.938989    2.071827    0.355858
+     11          1           0        1.618097    0.323144    0.926586
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507290   0.000000
+     3  C    2.499267   1.534513   0.000000
+     4  O    1.188519   2.394848   3.110954   0.000000
+     5  O    1.331772   2.366800   3.367184   2.206864   0.000000
+     6  H    2.101846   1.082957   2.105572   2.606419   3.142876
+     7  H    2.128319   1.082210   2.214600   3.215227   2.415767
+     8  H    2.727417   2.168516   1.083538   2.908897   3.815721
+     9  H    3.439144   2.161680   1.084020   4.077826   4.261808
+    10  H    2.786629   2.175375   1.084940   3.497316   3.303312
+    11  H    1.862144   3.187029   4.107843   2.262203   0.952573
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761675   0.000000
+     8  H    2.432096   3.097047   0.000000
+     9  H    2.437087   2.554759   1.757636   0.000000
+    10  H    3.025004   2.579571   1.759571   1.754946   0.000000
+    11  H    3.861309   3.349758   4.384007   5.074015   4.004558
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.573039   -0.109815   -0.084753
+      2          6           0        0.776726    0.298679   -0.616908
+      3          6           0        1.875246   -0.013278    0.408112
+      4          8           0       -0.958900   -1.230512    0.003150
+      5          8           0       -1.350219    0.931905    0.205812
+      6          1           0        0.987932   -0.326664   -1.475473
+      7          1           0        0.740634    1.332097   -0.936163
+      8          1           0        1.868139   -1.065134    0.668119
+      9          1           0        2.848263    0.230356   -0.002961
+     10          1           0        1.739582    0.566010    1.315370
+     11          1           0       -2.185200    0.598666    0.520701
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0338580           3.8655389           3.1400151
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6950430669 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.66D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.998873   -0.044621   -0.001561   -0.016096 Ang=  -5.44 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522970.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842989147     A.U. after   12 cycles
+            NFock= 12  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002630454   -0.017110083    0.000965054
+      2        6          -0.001118894    0.002955862   -0.010684158
+      3        6          -0.001053667    0.002576938    0.008278287
+      4        8          -0.000642129    0.006629622   -0.000323875
+      5        8          -0.000702991    0.004916647   -0.000464287
+      6        1           0.004134867   -0.004927496    0.002295473
+      7        1          -0.003121554    0.004825851   -0.000112130
+      8        1           0.000788273   -0.001156357    0.000487412
+      9        1          -0.000076209    0.000296340    0.000024567
+     10        1          -0.000835027    0.001170716   -0.000437497
+     11        1          -0.000003124   -0.000178040   -0.000028846
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017110083 RMS     0.004453984
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007236791 RMS     0.002483382
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00292   0.02138   0.02336   0.05030   0.05423
+     Eigenvalues ---    0.06326   0.06689   0.09895   0.13288   0.15899
+     Eigenvalues ---    0.16737   0.17380   0.18640   0.22405   0.27348
+     Eigenvalues ---    0.30460   0.37145   0.39745   0.44526   0.46046
+     Eigenvalues ---    0.46697   0.47755   0.51821   0.53126   0.57142
+     Eigenvalues ---    1.121091000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.65417311D-03 EMin= 2.91890343D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03490224 RMS(Int)=  0.00141935
+ Iteration  2 RMS(Cart)=  0.00132175 RMS(Int)=  0.00044063
+ Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00044062
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044062
+ Iteration  1 RMS(Cart)=  0.00000364 RMS(Int)=  0.00000259
+ Iteration  2 RMS(Cart)=  0.00000207 RMS(Int)=  0.00000290
+ Iteration  3 RMS(Cart)=  0.00000117 RMS(Int)=  0.00000328
+ Iteration  4 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000355
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84837   0.00052   0.00000   0.00159   0.00159   2.84996
+    R2        2.24598   0.00009   0.00000   0.00016   0.00016   2.24614
+    R3        2.51668  -0.00057   0.00000  -0.00228  -0.00228   2.51441
+    R4        2.89981   0.00078   0.00000  -0.00280  -0.00280   2.89700
+    R5        2.04649   0.00079   0.00000   0.00181   0.00181   2.04830
+    R6        2.04508  -0.00105   0.00000  -0.00006  -0.00006   2.04502
+    R7        2.04759  -0.00058   0.00000  -0.00095  -0.00095   2.04664
+    R8        2.04850   0.00003   0.00000   0.00013   0.00013   2.04863
+    R9        2.05024   0.00043   0.00000   0.00091   0.00091   2.05115
+   R10        1.80010  -0.00002   0.00000  -0.00060  -0.00060   1.79950
+    A1        2.18021   0.00015   0.00000  -0.00399  -0.00521   2.17500
+    A2        1.96885   0.00032   0.00000   0.00738   0.00615   1.97500
+    A3        2.13173  -0.00008   0.00000   0.00255   0.00133   2.13305
+    A4        1.92851   0.00263   0.00000   0.00340   0.00276   1.93127
+    A5        1.87345  -0.00418   0.00000  -0.00674  -0.00754   1.86590
+    A6        1.91036   0.00237   0.00000   0.00967   0.00902   1.91938
+    A7        1.84686   0.00658   0.00000   0.06246   0.06269   1.90955
+    A8        1.99880  -0.00724   0.00000  -0.05845  -0.05816   1.94065
+    A9        1.90079  -0.00005   0.00000  -0.00648  -0.00558   1.89520
+   A10        1.93151  -0.00246   0.00000  -0.00169  -0.00169   1.92982
+   A11        1.92152   0.00041   0.00000   0.00139   0.00139   1.92290
+   A12        1.93962   0.00242   0.00000   0.00106   0.00106   1.94068
+   A13        1.89132   0.00066   0.00000   0.00211   0.00211   1.89343
+   A14        1.89319  -0.00004   0.00000  -0.00148  -0.00148   1.89171
+   A15        1.88530  -0.00099   0.00000  -0.00138  -0.00138   1.88392
+   A16        1.88600  -0.00005   0.00000  -0.00107  -0.00107   1.88493
+    D1       -1.29509  -0.00105   0.00000   0.09062   0.09053  -1.20456
+    D2        0.71087   0.00579   0.00000   0.16275   0.16261   0.87348
+    D3        2.77132   0.00464   0.00000   0.15646   0.15652   2.92784
+    D4        1.91986  -0.00692   0.00000   0.00000   0.00000   1.91986
+    D5       -2.35737  -0.00008   0.00000   0.07213   0.07209  -2.28528
+    D6       -0.29692  -0.00123   0.00000   0.06584   0.06600  -0.23092
+    D7        3.12585   0.00270   0.00000   0.03271   0.03286  -3.12448
+    D8        0.05529  -0.00300   0.00000  -0.05472  -0.05487   0.00042
+    D9        0.99494   0.00019   0.00000   0.01436   0.01440   1.00934
+   D10        3.08537  -0.00029   0.00000   0.01680   0.01684   3.10221
+   D11       -1.10970   0.00029   0.00000   0.01666   0.01670  -1.09300
+   D12       -1.02768   0.00018   0.00000  -0.01394  -0.01443  -1.04211
+   D13        1.06275  -0.00031   0.00000  -0.01150  -0.01199   1.05076
+   D14       -3.13233   0.00027   0.00000  -0.01164  -0.01213   3.13873
+   D15       -3.12140  -0.00003   0.00000  -0.01446  -0.01401  -3.13542
+   D16       -1.03097  -0.00051   0.00000  -0.01202  -0.01157  -1.04254
+   D17        1.05714   0.00007   0.00000  -0.01216  -0.01171   1.04543
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005296     0.000450     NO
+ RMS     Force            0.001918     0.000300     NO
+ Maximum Displacement     0.143457     0.001800     NO
+ RMS     Displacement     0.034986     0.001200     NO
+ Predicted change in Energy=-1.435824D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.045470    0.142277   -0.059068
+      2          6           0       -1.443892   -0.039811    0.092953
+      3          6           0       -2.188286    1.241001   -0.301479
+      4          8           0        0.609063    0.256736   -1.099281
+      5          8           0        0.688920    0.185116    1.104782
+      6          1           0       -1.732821   -0.844159   -0.573694
+      7          1           0       -1.678851   -0.331955    1.108117
+      8          1           0       -1.950863    1.520642   -1.320498
+      9          1           0       -3.259102    1.088977   -0.227364
+     10          1           0       -1.921827    2.066461    0.351018
+     11          1           0        1.614690    0.316416    0.924513
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508133   0.000000
+     3  C    2.501124   1.533029   0.000000
+     4  O    1.188604   2.392486   3.070900   0.000000
+     5  O    1.330568   2.371346   3.372059   2.206672   0.000000
+     6  H    2.097668   1.083916   2.151613   2.640574   3.121141
+     7  H    2.135532   1.082179   2.172711   3.233220   2.423575
+     8  H    2.734308   2.165613   1.083037   2.863497   3.825451
+     9  H    3.441622   2.161423   1.084090   4.051612   4.263620
+    10  H    2.782250   2.175179   1.085421   3.432765   3.305091
+    11  H    1.860164   3.189564   4.101286   2.260661   0.952254
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758908   0.000000
+     8  H    2.489486   3.066639   0.000000
+     9  H    2.487266   2.509930   1.758626   0.000000
+    10  H    3.059825   2.526784   1.758615   1.754510   0.000000
+    11  H    3.846738   3.361772   4.382169   5.067299   3.987294
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.578764   -0.105469   -0.113986
+      2          6           0        0.776775    0.334086   -0.607718
+      3          6           0        1.865910   -0.027773    0.408658
+      4          8           0       -0.925243   -1.237751   -0.010682
+      5          8           0       -1.367484    0.911347    0.224269
+      6          1           0        0.960654   -0.194204   -1.536143
+      7          1           0        0.769239    1.396921   -0.811273
+      8          1           0        1.868625   -1.093734    0.600203
+      9          1           0        2.840880    0.255678    0.028737
+     10          1           0        1.710947    0.488945    1.350532
+     11          1           0       -2.192063    0.552563    0.537525
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0253407           3.8852855           3.1541887
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8166501726 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999817   -0.018548    0.000966   -0.004634 Ang=  -2.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844403144     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000014651   -0.000620169    0.000432409
+      2        6           0.000020688   -0.000186919   -0.000960925
+      3        6          -0.000144839    0.000610894    0.000624457
+      4        8           0.000074102    0.000311875   -0.000042191
+      5        8          -0.000522089   -0.000052559   -0.000085334
+      6        1          -0.000000485   -0.000351628    0.000379123
+      7        1           0.000171312    0.000492943   -0.000185348
+      8        1          -0.000010011   -0.000045675    0.000003038
+      9        1           0.000045786   -0.000072015   -0.000029314
+     10        1          -0.000077544   -0.000190384   -0.000132258
+     11        1           0.000428428    0.000103637   -0.000003655
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000960925 RMS     0.000327538
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000431495 RMS     0.000192719
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.44D-03 R= 9.85D-01
+ TightC=F SS=  1.41D+00  RLast= 2.87D-01 DXNew= 2.7941D+00 8.5964D-01
+ Trust test= 9.85D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00292   0.02141   0.02364   0.05122   0.05393
+     Eigenvalues ---    0.06333   0.06675   0.09888   0.13288   0.15905
+     Eigenvalues ---    0.16743   0.17413   0.18602   0.22415   0.27260
+     Eigenvalues ---    0.30478   0.37154   0.39738   0.44541   0.46047
+     Eigenvalues ---    0.46705   0.47762   0.51801   0.53089   0.57155
+     Eigenvalues ---    1.121101000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.15948834D-05 EMin= 2.91889349D-03
+ Quartic linear search produced a step of  0.06785.
+ Iteration  1 RMS(Cart)=  0.00383297 RMS(Int)=  0.00003725
+ Iteration  2 RMS(Cart)=  0.00001570 RMS(Int)=  0.00003401
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003401
+ Iteration  1 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000041
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84996  -0.00007   0.00011  -0.00029  -0.00018   2.84978
+    R2        2.24614   0.00010   0.00001   0.00001   0.00002   2.24616
+    R3        2.51441  -0.00012  -0.00015  -0.00031  -0.00047   2.51394
+    R4        2.89700   0.00022  -0.00019   0.00070   0.00051   2.89751
+    R5        2.04830   0.00003   0.00012  -0.00023  -0.00010   2.04820
+    R6        2.04502  -0.00034  -0.00000  -0.00032  -0.00032   2.04470
+    R7        2.04664  -0.00002  -0.00006   0.00007   0.00000   2.04664
+    R8        2.04863  -0.00004   0.00001   0.00001   0.00002   2.04865
+    R9        2.05115  -0.00024   0.00006  -0.00077  -0.00071   2.05044
+   R10        1.79950   0.00043  -0.00004   0.00081   0.00077   1.80027
+    A1        2.17500   0.00018  -0.00035   0.00107   0.00063   2.17563
+    A2        1.97500  -0.00020   0.00042  -0.00125  -0.00092   1.97408
+    A3        2.13305   0.00002   0.00009   0.00022   0.00023   2.13328
+    A4        1.93127   0.00039   0.00019   0.00151   0.00163   1.93290
+    A5        1.86590  -0.00006  -0.00051   0.00377   0.00319   1.86909
+    A6        1.91938  -0.00023   0.00061  -0.00454  -0.00398   1.91540
+    A7        1.90955   0.00028   0.00425   0.00167   0.00593   1.91548
+    A8        1.94065  -0.00039  -0.00395  -0.00194  -0.00587   1.93478
+    A9        1.89520   0.00002  -0.00038  -0.00024  -0.00054   1.89466
+   A10        1.92982  -0.00003  -0.00011   0.00112   0.00100   1.93082
+   A11        1.92290  -0.00010   0.00009  -0.00118  -0.00108   1.92182
+   A12        1.94068   0.00004   0.00007  -0.00089  -0.00082   1.93986
+   A13        1.89343   0.00003   0.00014  -0.00028  -0.00014   1.89329
+   A14        1.89171   0.00003  -0.00010   0.00067   0.00057   1.89229
+   A15        1.88392   0.00004  -0.00009   0.00059   0.00049   1.88441
+   A16        1.88493   0.00014  -0.00007   0.00087   0.00080   1.88573
+    D1       -1.20456  -0.00014   0.00614  -0.00248   0.00366  -1.20090
+    D2        0.87348   0.00039   0.01103   0.00265   0.01367   0.88715
+    D3        2.92784   0.00025   0.01062   0.00209   0.01271   2.94055
+    D4        1.91986  -0.00033   0.00000   0.00000  -0.00000   1.91986
+    D5       -2.28528   0.00019   0.00489   0.00512   0.01002  -2.27527
+    D6       -0.23092   0.00006   0.00448   0.00456   0.00905  -0.22187
+    D7       -3.12448   0.00013   0.00223   0.00190   0.00414  -3.12033
+    D8        0.00042  -0.00005  -0.00372   0.00432   0.00059   0.00101
+    D9        1.00934   0.00023   0.00098   0.00133   0.00231   1.01165
+   D10        3.10221   0.00018   0.00114   0.00093   0.00208   3.10429
+   D11       -1.09300   0.00019   0.00113   0.00032   0.00146  -1.09154
+   D12       -1.04211  -0.00010  -0.00098  -0.00520  -0.00622  -1.04833
+   D13        1.05076  -0.00015  -0.00081  -0.00560  -0.00645   1.04431
+   D14        3.13873  -0.00014  -0.00082  -0.00621  -0.00707   3.13166
+   D15       -3.13542  -0.00007  -0.00095  -0.00477  -0.00568  -3.14110
+   D16       -1.04254  -0.00011  -0.00079  -0.00516  -0.00591  -1.04846
+   D17        1.04543  -0.00010  -0.00079  -0.00577  -0.00653   1.03889
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000431     0.000450     YES
+ RMS     Force            0.000179     0.000300     YES
+ Maximum Displacement     0.013193     0.001800     NO
+ RMS     Displacement     0.003833     0.001200     NO
+ Predicted change in Energy=-1.162041D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046229    0.141160   -0.060471
+      2          6           0       -1.443326   -0.040003    0.089812
+      3          6           0       -2.188621    1.241336   -0.302245
+      4          8           0        0.611110    0.260886   -1.099403
+      5          8           0        0.687472    0.180946    1.104424
+      6          1           0       -1.733971   -0.849220   -0.570073
+      7          1           0       -1.676067   -0.324973    1.107342
+      8          1           0       -1.953463    1.522896   -1.321261
+      9          1           0       -3.259136    1.087922   -0.226500
+     10          1           0       -1.921443    2.065141    0.351427
+     11          1           0        1.613717    0.315608    0.926949
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508038   0.000000
+     3  C    2.502677   1.533298   0.000000
+     4  O    1.188615   2.392797   3.071683   0.000000
+     5  O    1.330322   2.370349   3.372693   2.206599   0.000000
+     6  H    2.099918   1.083861   2.156122   2.648005   3.119065
+     7  H    2.132456   1.082009   2.168633   3.231739   2.417081
+     8  H    2.738166   2.166569   1.083037   2.866867   3.828749
+     9  H    3.442290   2.160888   1.084101   4.052747   4.262591
+    10  H    2.782642   2.174550   1.085047   3.431337   3.305092
+    11  H    1.860766   3.189477   4.101910   2.261486   0.952660
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758382   0.000000
+     8  H    2.497878   3.064259   0.000000
+     9  H    2.489316   2.506295   1.758547   0.000000
+    10  H    3.062321   2.518782   1.758676   1.754531   0.000000
+    11  H    3.847715   3.356421   4.385974   5.066716   3.986157
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579441   -0.105733   -0.115112
+      2          6           0        0.776505    0.334375   -0.606938
+      3          6           0        1.866740   -0.029136    0.408074
+      4          8           0       -0.925826   -1.237971   -0.010889
+      5          8           0       -1.366996    0.911230    0.224446
+      6          1           0        0.959457   -0.182585   -1.541837
+      7          1           0        0.767979    1.399298   -0.798272
+      8          1           0        1.872350   -1.095647    0.596466
+      9          1           0        2.840617    0.257744    0.027889
+     10          1           0        1.710803    0.484754    1.350903
+     11          1           0       -2.191452    0.553327    0.540257
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0259051           3.8845222           3.1530970
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8104944025 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000936   -0.000123    0.000040 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844414788     A.U. after    9 cycles
+            NFock=  9  Conv=0.10D-07     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000143446    0.000054489   -0.000108043
+      2        6          -0.000017878    0.000042111    0.000330845
+      3        6          -0.000053200   -0.000049604   -0.000105221
+      4        8           0.000124002    0.000079296   -0.000070051
+      5        8           0.000088446   -0.000075791    0.000090747
+      6        1          -0.000048043    0.000001756    0.000021958
+      7        1           0.000032685   -0.000005280   -0.000116400
+      8        1           0.000002307    0.000006680   -0.000007165
+      9        1           0.000043435    0.000001377   -0.000012519
+     10        1           0.000003877   -0.000027027   -0.000018823
+     11        1          -0.000032185   -0.000028007   -0.000005329
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000330845 RMS     0.000084215
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000143271 RMS     0.000054131
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.16D-05 DEPred=-1.16D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.03D-02 DXNew= 2.7941D+00 9.0959D-02
+ Trust test= 1.00D+00 RLast= 3.03D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02140   0.02282   0.05263   0.05378
+     Eigenvalues ---    0.06332   0.06671   0.09897   0.13380   0.15908
+     Eigenvalues ---    0.16762   0.17416   0.18723   0.22500   0.27024
+     Eigenvalues ---    0.30478   0.37333   0.39730   0.44476   0.46046
+     Eigenvalues ---    0.46666   0.47759   0.52039   0.52869   0.57150
+     Eigenvalues ---    1.120561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.26405907D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03891   -0.03891
+ Iteration  1 RMS(Cart)=  0.00033347 RMS(Int)=  0.00000027
+ Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000025
+ Iteration  1 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000023
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84978   0.00005  -0.00001   0.00014   0.00013   2.84991
+    R2        2.24616   0.00013   0.00000   0.00009   0.00009   2.24625
+    R3        2.51394   0.00010  -0.00002   0.00021   0.00019   2.51414
+    R4        2.89751  -0.00002   0.00002  -0.00002  -0.00000   2.89751
+    R5        2.04820  -0.00000  -0.00000  -0.00001  -0.00001   2.04819
+    R6        2.04470  -0.00012  -0.00001  -0.00019  -0.00021   2.04449
+    R7        2.04664   0.00001   0.00000   0.00002   0.00002   2.04666
+    R8        2.04865  -0.00004   0.00000  -0.00009  -0.00009   2.04856
+    R9        2.05044  -0.00003  -0.00003  -0.00005  -0.00007   2.05037
+   R10        1.80027  -0.00003   0.00003  -0.00009  -0.00006   1.80021
+    A1        2.17563   0.00012   0.00002   0.00040   0.00042   2.17605
+    A2        1.97408  -0.00005  -0.00004  -0.00018  -0.00022   1.97387
+    A3        2.13328  -0.00006   0.00001  -0.00023  -0.00022   2.13306
+    A4        1.93290  -0.00001   0.00006  -0.00015  -0.00009   1.93281
+    A5        1.86909   0.00004   0.00012   0.00024   0.00037   1.86946
+    A6        1.91540  -0.00002  -0.00016   0.00009  -0.00006   1.91533
+    A7        1.91548  -0.00009   0.00023  -0.00034  -0.00010   1.91538
+    A8        1.93478   0.00009  -0.00023   0.00045   0.00022   1.93500
+    A9        1.89466  -0.00002  -0.00002  -0.00031  -0.00033   1.89433
+   A10        1.93082   0.00001   0.00004  -0.00001   0.00003   1.93085
+   A11        1.92182   0.00000  -0.00004   0.00006   0.00002   1.92184
+   A12        1.93986  -0.00001  -0.00003  -0.00006  -0.00010   1.93977
+   A13        1.89329  -0.00000  -0.00001  -0.00001  -0.00002   1.89328
+   A14        1.89229   0.00000   0.00002  -0.00007  -0.00005   1.89224
+   A15        1.88441   0.00001   0.00002   0.00009   0.00011   1.88452
+   A16        1.88573  -0.00002   0.00003  -0.00019  -0.00016   1.88557
+    D1       -1.20090   0.00010   0.00014   0.00070   0.00084  -1.20006
+    D2        0.88715   0.00001   0.00053   0.00036   0.00089   0.88804
+    D3        2.94055   0.00000   0.00049   0.00018   0.00067   2.94122
+    D4        1.91986   0.00014  -0.00000   0.00000  -0.00000   1.91986
+    D5       -2.27527   0.00005   0.00039  -0.00034   0.00005  -2.27522
+    D6       -0.22187   0.00005   0.00035  -0.00053  -0.00018  -0.22205
+    D7       -3.12033  -0.00004   0.00016  -0.00077  -0.00060  -3.12094
+    D8        0.00101   0.00000   0.00002  -0.00144  -0.00142  -0.00041
+    D9        1.01165  -0.00002   0.00009  -0.00045  -0.00036   1.01129
+   D10        3.10429  -0.00002   0.00008  -0.00043  -0.00035   3.10395
+   D11       -1.09154  -0.00001   0.00006  -0.00031  -0.00026  -1.09180
+   D12       -1.04833  -0.00001  -0.00024  -0.00045  -0.00069  -1.04902
+   D13        1.04431  -0.00001  -0.00025  -0.00043  -0.00068   1.04363
+   D14        3.13166  -0.00000  -0.00028  -0.00031  -0.00059   3.13108
+   D15       -3.14110   0.00002  -0.00022  -0.00013  -0.00035  -3.14145
+   D16       -1.04846   0.00002  -0.00023  -0.00011  -0.00034  -1.04880
+   D17        1.03889   0.00002  -0.00025   0.00001  -0.00025   1.03865
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000128     0.000450     YES
+ RMS     Force            0.000043     0.000300     YES
+ Maximum Displacement     0.001266     0.001800     YES
+ RMS     Displacement     0.000333     0.001200     YES
+ Predicted change in Energy=-1.628765D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.508          -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3303         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5333         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0839         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.082          -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.083          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6544         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.1066         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.2279         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              110.7471         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.0909         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.7441         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.7491         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              110.8545         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              108.556          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6277         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1121         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1459         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.4777         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.42           -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9688         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0444         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -68.8065         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)             50.83           -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            168.4811         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            110.0001         -DE/DX =    0.0001              !
+ ! D5    D(5,1,2,6)           -130.3633         -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            -12.7123         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)          -178.782          -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0576         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             57.9634         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            177.8629         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -62.5406         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -60.0649         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.8346         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.4312         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.9717         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.0723         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.5243         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02813863 RMS(Int)=  0.02005875
+ Iteration  2 RMS(Cart)=  0.00070883 RMS(Int)=  0.02005322
+ Iteration  3 RMS(Cart)=  0.00000246 RMS(Int)=  0.02005322
+ Iteration  4 RMS(Cart)=  0.00000013 RMS(Int)=  0.02005322
+ Iteration  1 RMS(Cart)=  0.01587020 RMS(Int)=  0.01138769
+ Iteration  2 RMS(Cart)=  0.00898218 RMS(Int)=  0.01270871
+ Iteration  3 RMS(Cart)=  0.00509204 RMS(Int)=  0.01441957
+ Iteration  4 RMS(Cart)=  0.00288964 RMS(Int)=  0.01560232
+ Iteration  5 RMS(Cart)=  0.00164080 RMS(Int)=  0.01632661
+ Iteration  6 RMS(Cart)=  0.00093202 RMS(Int)=  0.01675266
+ Iteration  7 RMS(Cart)=  0.00052952 RMS(Int)=  0.01699905
+ Iteration  8 RMS(Cart)=  0.00030087 RMS(Int)=  0.01714038
+ Iteration  9 RMS(Cart)=  0.00017097 RMS(Int)=  0.01722112
+ Iteration 10 RMS(Cart)=  0.00009716 RMS(Int)=  0.01726713
+ Iteration 11 RMS(Cart)=  0.00005521 RMS(Int)=  0.01729332
+ Iteration 12 RMS(Cart)=  0.00003138 RMS(Int)=  0.01730821
+ Iteration 13 RMS(Cart)=  0.00001783 RMS(Int)=  0.01731668
+ Iteration 14 RMS(Cart)=  0.00001013 RMS(Int)=  0.01732150
+ Iteration 15 RMS(Cart)=  0.00000576 RMS(Int)=  0.01732424
+ Iteration 16 RMS(Cart)=  0.00000327 RMS(Int)=  0.01732579
+ Iteration 17 RMS(Cart)=  0.00000186 RMS(Int)=  0.01732667
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01732718
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01732746
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.049034    0.197460   -0.038357
+      2          6           0       -1.435585   -0.006116    0.131727
+      3          6           0       -2.209164    1.237430   -0.322931
+      4          8           0        0.596656    0.344046   -1.083168
+      5          8           0        0.722293    0.101020    1.105862
+      6          1           0       -1.729377   -0.798808   -0.546598
+      7          1           0       -1.643244   -0.323664    1.144988
+      8          1           0       -1.963814    1.485784   -1.348224
+      9          1           0       -3.276185    1.056717   -0.259218
+     10          1           0       -1.976549    2.093315    0.302259
+     11          1           0        1.648433    0.214517    0.913661
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508133   0.000000
+     3  C    2.502395   1.533475   0.000000
+     4  O    1.188701   2.393447   3.041172   0.000000
+     5  O    1.331095   2.369991   3.453451   2.206060   0.000000
+     6  H    2.100858   1.083881   2.103922   2.646593   3.090469
+     7  H    2.129713   1.081970   2.216319   3.229191   2.403675
+     8  H    2.725269   2.166806   1.083098   2.815995   3.892979
+     9  H    3.441538   2.161078   1.084089   4.023145   4.331815
+    10  H    2.795223   2.174703   1.085132   3.405985   3.449458
+    11  H    1.861372   3.189243   4.178106   2.260606   0.952658
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.759161   0.000000
+     8  H    2.432473   3.097253   0.000000
+     9  H    2.432729   2.558074   1.758508   0.000000
+    10  H    3.024239   2.581293   1.758792   1.754664   0.000000
+    11  H    3.816908   3.343395   4.447536   5.131940   4.128461
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568935   -0.102419   -0.077923
+      2          6           0        0.760653    0.437192   -0.542124
+      3          6           0        1.891758   -0.046243    0.373538
+      4          8           0       -0.864791   -1.253641   -0.065045
+      5          8           0       -1.439079    0.855173    0.234618
+      6          1           0        0.961841   -0.000313   -1.513160
+      7          1           0        0.695799    1.511428   -0.653795
+      8          1           0        1.905473   -1.128053    0.424541
+      9          1           0        2.849193    0.291857   -0.006272
+     10          1           0        1.774236    0.342983    1.379621
+     11          1           0       -2.256437    0.438662    0.491529
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2670516           3.8505988           3.0964466
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6737229310 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.53D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999289   -0.034982   -0.000948   -0.014042 Ang=  -4.32 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843133245     A.U. after   12 cycles
+            NFock= 12  Conv=0.50D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002354640   -0.016557736   -0.001437898
+      2        6          -0.000847577    0.002876410   -0.009531275
+      3        6          -0.001129554    0.002809031    0.008002135
+      4        8          -0.000538230    0.006563251    0.000438635
+      5        8          -0.000746637    0.004510141    0.000294393
+      6        1           0.004389363   -0.004876720    0.002545268
+      7        1          -0.003313501    0.004667993   -0.000253938
+      8        1           0.000799998   -0.001111431    0.000551316
+      9        1          -0.000071454    0.000252934   -0.000014072
+     10        1          -0.000844282    0.001064596   -0.000539558
+     11        1          -0.000052765   -0.000198469   -0.000055008
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016557736 RMS     0.004285793
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007169780 RMS     0.002448331
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00291   0.02145   0.02282   0.05223   0.05414
+     Eigenvalues ---    0.06328   0.06675   0.09905   0.13404   0.15896
+     Eigenvalues ---    0.16761   0.17396   0.18730   0.22428   0.27054
+     Eigenvalues ---    0.30454   0.37308   0.39725   0.44471   0.46045
+     Eigenvalues ---    0.46642   0.47752   0.52039   0.52873   0.57149
+     Eigenvalues ---    1.120541000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64683727D-03 EMin= 2.90995455D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03474862 RMS(Int)=  0.00140612
+ Iteration  2 RMS(Cart)=  0.00128476 RMS(Int)=  0.00044287
+ Iteration  3 RMS(Cart)=  0.00000117 RMS(Int)=  0.00044287
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044287
+ Iteration  1 RMS(Cart)=  0.00000149 RMS(Int)=  0.00000107
+ Iteration  2 RMS(Cart)=  0.00000084 RMS(Int)=  0.00000119
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84996   0.00032   0.00000   0.00206   0.00206   2.85202
+    R2        2.24632   0.00018   0.00000   0.00066   0.00066   2.24698
+    R3        2.51541  -0.00051   0.00000  -0.00081  -0.00081   2.51460
+    R4        2.89785   0.00070   0.00000  -0.00281  -0.00281   2.89504
+    R5        2.04824   0.00078   0.00000   0.00201   0.00201   2.05025
+    R6        2.04463  -0.00097   0.00000  -0.00190  -0.00190   2.04273
+    R7        2.04676  -0.00060   0.00000  -0.00088  -0.00088   2.04588
+    R8        2.04863   0.00003   0.00000  -0.00052  -0.00052   2.04811
+    R9        2.05060   0.00035   0.00000  -0.00036  -0.00036   2.05024
+   R10        1.80026  -0.00006   0.00000  -0.00040  -0.00040   1.79986
+    A1        2.17642   0.00036   0.00000   0.00101  -0.00018   2.17625
+    A2        1.97271  -0.00006   0.00000   0.00388   0.00269   1.97540
+    A3        2.13114   0.00010   0.00000   0.00156   0.00037   2.13150
+    A4        1.93231   0.00273   0.00000   0.00619   0.00550   1.93782
+    A5        1.87022  -0.00439   0.00000  -0.00540  -0.00637   1.86385
+    A6        1.91152   0.00245   0.00000   0.00650   0.00591   1.91743
+    A7        1.84500   0.00658   0.00000   0.06328   0.06342   1.90843
+    A8        2.00297  -0.00717   0.00000  -0.05717  -0.05686   1.94611
+    A9        1.89592  -0.00010   0.00000  -0.00915  -0.00825   1.88766
+   A10        1.93086  -0.00244   0.00000  -0.00119  -0.00119   1.92967
+   A11        1.92188   0.00037   0.00000   0.00041   0.00041   1.92228
+   A12        1.93977   0.00240   0.00000   0.00033   0.00033   1.94010
+   A13        1.89317   0.00067   0.00000   0.00165   0.00165   1.89482
+   A14        1.89228  -0.00005   0.00000  -0.00125  -0.00125   1.89103
+   A15        1.88453  -0.00095   0.00000   0.00010   0.00010   1.88463
+   A16        1.88563  -0.00008   0.00000  -0.00131  -0.00131   1.88432
+    D1       -1.12791  -0.00095   0.00000   0.08939   0.08937  -1.03854
+    D2        0.87601   0.00581   0.00000   0.16464   0.16455   1.04055
+    D3        2.92946   0.00452   0.00000   0.15421   0.15431   3.08377
+    D4        2.09439  -0.00652   0.00000   0.00000  -0.00000   2.09439
+    D5       -2.18487   0.00023   0.00000   0.07525   0.07517  -2.10970
+    D6       -0.13141  -0.00105   0.00000   0.06482   0.06494  -0.06648
+    D7        3.11255   0.00254   0.00000   0.02816   0.02817   3.14072
+    D8        0.04929  -0.00288   0.00000  -0.05856  -0.05857  -0.00928
+    D9        0.98313   0.00006   0.00000   0.01368   0.01378   0.99692
+   D10        3.07569  -0.00043   0.00000   0.01524   0.01534   3.09103
+   D11       -1.12002   0.00017   0.00000   0.01584   0.01594  -1.10408
+   D12       -1.03655   0.00024   0.00000  -0.01815  -0.01868  -1.05523
+   D13        1.05601  -0.00026   0.00000  -0.01660  -0.01713   1.03888
+   D14       -3.13970   0.00034   0.00000  -0.01599  -0.01653   3.12696
+   D15       -3.12537   0.00003   0.00000  -0.01693  -0.01650   3.14132
+   D16       -1.03281  -0.00047   0.00000  -0.01538  -0.01494  -1.04775
+   D17        1.05467   0.00013   0.00000  -0.01477  -0.01434   1.04032
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005346     0.000450     NO
+ RMS     Force            0.001948     0.000300     NO
+ Maximum Displacement     0.140926     0.001800     NO
+ RMS     Displacement     0.034776     0.001200     NO
+ Predicted change in Energy=-1.434024D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.050272    0.180628   -0.044695
+      2          6           0       -1.437610   -0.013423    0.117484
+      3          6           0       -2.206469    1.234970   -0.326771
+      4          8           0        0.593324    0.418621   -1.075374
+      5          8           0        0.720801    0.069463    1.099293
+      6          1           0       -1.715263   -0.850385   -0.514587
+      7          1           0       -1.664386   -0.274931    1.141529
+      8          1           0       -1.968096    1.483114   -1.353270
+      9          1           0       -3.273805    1.061967   -0.252511
+     10          1           0       -1.961327    2.088394    0.296666
+     11          1           0        1.645059    0.203283    0.912235
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509222   0.000000
+     3  C    2.506807   1.531989   0.000000
+     4  O    1.189052   2.394632   3.010925   0.000000
+     5  O    1.330667   2.372669   3.458464   2.206204   0.000000
+     6  H    2.097833   1.084947   2.150643   2.693405   3.063517
+     7  H    2.134178   1.080964   2.174755   3.239278   2.410292
+     8  H    2.735442   2.164290   1.082635   2.787694   3.904310
+     9  H    3.445205   2.159855   1.083814   4.005707   4.332357
+    10  H    2.793319   2.173481   1.084942   3.346174   3.451681
+    11  H    1.859993   3.190837   4.175378   2.259006   0.952445
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.753983   0.000000
+     8  H    2.492495   3.067080   0.000000
+     9  H    2.480893   2.514134   1.758952   0.000000
+    10  H    3.058611   2.527305   1.757470   1.754351   0.000000
+    11  H    3.799711   3.351670   4.452569   5.127300   4.115652
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.574674   -0.098967   -0.105608
+      2          6           0        0.760299    0.464410   -0.527750
+      3          6           0        1.886538   -0.059909    0.368726
+      4          8           0       -0.840466   -1.257467   -0.072831
+      5          8           0       -1.451010    0.838349    0.246742
+      6          1           0        0.930574    0.136244   -1.547761
+      7          1           0        0.720905    1.544647   -0.523606
+      8          1           0        1.912009   -1.142138    0.353569
+      9          1           0        2.843466    0.312664    0.022127
+     10          1           0        1.752884    0.264223    1.395456
+     11          1           0       -2.261003    0.404097    0.496717
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2705817           3.8645139           3.1015269
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7296610311 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999865   -0.016077    0.000508   -0.003203 Ang=  -1.88 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844541909     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000536379    0.000249519    0.000265590
+      2        6           0.000362693    0.000104085   -0.001619914
+      3        6           0.000118596   -0.000008531    0.000321216
+      4        8          -0.000580320   -0.000023796    0.000503638
+      5        8          -0.000570468   -0.000550854   -0.000466088
+      6        1           0.000204730   -0.000410336    0.000338427
+      7        1          -0.000064853    0.000414815    0.000558742
+      8        1           0.000013550   -0.000021574    0.000022055
+      9        1          -0.000207753   -0.000006576    0.000013760
+     10        1          -0.000064588    0.000124533    0.000016074
+     11        1           0.000252033    0.000128715    0.000046500
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001619914 RMS     0.000415657
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000706358 RMS     0.000248486
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.43D-03 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 2.88D-01 DXNew= 2.7941D+00 8.6288D-01
+ Trust test= 9.82D-01 RLast= 2.88D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02172   0.02312   0.05358   0.05370
+     Eigenvalues ---    0.06336   0.06668   0.09897   0.13211   0.15906
+     Eigenvalues ---    0.16769   0.17430   0.18551   0.22403   0.27038
+     Eigenvalues ---    0.30478   0.37312   0.39735   0.44474   0.46050
+     Eigenvalues ---    0.46697   0.47756   0.52008   0.52911   0.57150
+     Eigenvalues ---    1.121041000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.51572522D-05 EMin= 2.91149404D-03
+ Quartic linear search produced a step of  0.07080.
+ Iteration  1 RMS(Cart)=  0.00395246 RMS(Int)=  0.00004032
+ Iteration  2 RMS(Cart)=  0.00001712 RMS(Int)=  0.00003674
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003674
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85202  -0.00042   0.00015  -0.00107  -0.00092   2.85109
+    R2        2.24698  -0.00071   0.00005  -0.00062  -0.00057   2.24641
+    R3        2.51460  -0.00049  -0.00006  -0.00090  -0.00096   2.51364
+    R4        2.89504   0.00003  -0.00020  -0.00020  -0.00040   2.89464
+    R5        2.05025   0.00007   0.00014  -0.00014   0.00000   2.05026
+    R6        2.04273   0.00044  -0.00013   0.00119   0.00106   2.04378
+    R7        2.04588  -0.00002  -0.00006   0.00005  -0.00002   2.04587
+    R8        2.04811   0.00021  -0.00004   0.00054   0.00050   2.04861
+    R9        2.05024   0.00009  -0.00003   0.00009   0.00007   2.05031
+   R10        1.79986   0.00025  -0.00003   0.00044   0.00041   1.80027
+    A1        2.17625  -0.00025  -0.00001  -0.00042  -0.00052   2.17573
+    A2        1.97540  -0.00013   0.00019  -0.00070  -0.00059   1.97481
+    A3        2.13150   0.00038   0.00003   0.00116   0.00110   2.13260
+    A4        1.93782   0.00046   0.00039   0.00229   0.00261   1.94042
+    A5        1.86385  -0.00024  -0.00045   0.00230   0.00175   1.86560
+    A6        1.91743  -0.00017   0.00042  -0.00425  -0.00388   1.91355
+    A7        1.90843   0.00029   0.00449   0.00267   0.00715   1.91558
+    A8        1.94611  -0.00040  -0.00403  -0.00293  -0.00693   1.93918
+    A9        1.88766   0.00007  -0.00058   0.00015  -0.00035   1.88731
+   A10        1.92967  -0.00006  -0.00008   0.00112   0.00103   1.93070
+   A11        1.92228   0.00001   0.00003  -0.00031  -0.00028   1.92200
+   A12        1.94010   0.00015   0.00002  -0.00028  -0.00026   1.93984
+   A13        1.89482   0.00001   0.00012  -0.00027  -0.00016   1.89466
+   A14        1.89103  -0.00003  -0.00009   0.00006  -0.00003   1.89101
+   A15        1.88463  -0.00008   0.00001  -0.00034  -0.00034   1.88429
+   A16        1.88432   0.00015  -0.00009   0.00134   0.00124   1.88556
+    D1       -1.03854  -0.00012   0.00633  -0.00458   0.00174  -1.03680
+    D2        1.04055   0.00033   0.01165   0.00132   0.01296   1.05352
+    D3        3.08377   0.00019   0.01092   0.00056   0.01149   3.09527
+    D4        2.09439   0.00004  -0.00000   0.00000   0.00000   2.09439
+    D5       -2.10970   0.00049   0.00532   0.00590   0.01122  -2.09848
+    D6       -0.06648   0.00035   0.00460   0.00514   0.00975  -0.05673
+    D7        3.14072   0.00001   0.00199   0.00332   0.00532  -3.13715
+    D8       -0.00928   0.00017  -0.00415   0.00776   0.00361  -0.00567
+    D9        0.99692   0.00012   0.00098   0.00193   0.00292   0.99984
+   D10        3.09103   0.00009   0.00109   0.00211   0.00321   3.09424
+   D11       -1.10408   0.00010   0.00113   0.00130   0.00244  -1.10164
+   D12       -1.05523  -0.00004  -0.00132  -0.00390  -0.00527  -1.06050
+   D13        1.03888  -0.00006  -0.00121  -0.00372  -0.00498   1.03390
+   D14        3.12696  -0.00005  -0.00117  -0.00453  -0.00575   3.12120
+   D15        3.14132  -0.00006  -0.00117  -0.00399  -0.00512   3.13620
+   D16       -1.04775  -0.00008  -0.00106  -0.00381  -0.00483  -1.05259
+   D17        1.04032  -0.00007  -0.00102  -0.00462  -0.00560   1.03472
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000706     0.000450     NO
+ RMS     Force            0.000251     0.000300     YES
+ Maximum Displacement     0.014024     0.001800     NO
+ RMS     Displacement     0.003952     0.001200     NO
+ Predicted change in Energy=-1.370780D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.051210    0.179684   -0.046079
+      2          6           0       -1.436584   -0.013259    0.113648
+      3          6           0       -2.206989    1.235065   -0.327381
+      4          8           0        0.594943    0.421418   -1.075177
+      5          8           0        0.719236    0.064791    1.098415
+      6          1           0       -1.714161   -0.855411   -0.511528
+      7          1           0       -1.661973   -0.267510    1.140413
+      8          1           0       -1.971564    1.485525   -1.353988
+      9          1           0       -3.274273    1.061106   -0.250757
+     10          1           0       -1.961255    2.087592    0.297111
+     11          1           0        1.643910    0.202700    0.915321
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508732   0.000000
+     3  C    2.508470   1.531777   0.000000
+     4  O    1.188748   2.393607   3.011983   0.000000
+     5  O    1.330160   2.371375   3.459079   2.206158   0.000000
+     6  H    2.098715   1.084949   2.155662   2.698139   3.059430
+     7  H    2.131372   1.081522   2.170067   3.236840   2.404651
+     8  H    2.739975   2.164836   1.082626   2.792314   3.908091
+     9  H    3.446395   2.159665   1.084080   4.007456   4.331400
+    10  H    2.794263   2.173134   1.084978   3.345663   3.452368
+    11  H    1.860514   3.190417   4.176064   2.260587   0.952661
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754212   0.000000
+     8  H    2.501196   3.064477   0.000000
+     9  H    2.484952   2.509997   1.759063   0.000000
+    10  H    3.062061   2.519371   1.757475   1.754380   0.000000
+    11  H    3.798966   3.346734   4.457248   5.126902   4.114878
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.575468   -0.099412   -0.105959
+      2          6           0        0.759660    0.462975   -0.527181
+      3          6           0        1.887593   -0.060071    0.367544
+      4          8           0       -0.840870   -1.257661   -0.072130
+      5          8           0       -1.450486    0.838620    0.245842
+      6          1           0        0.926613    0.145417   -1.551094
+      7          1           0        0.719940    1.543662   -0.512125
+      8          1           0        1.916795   -1.142175    0.350911
+      9          1           0        2.843415    0.316208    0.021066
+     10          1           0        1.753629    0.262202    1.394856
+     11          1           0       -2.260252    0.406059    0.500271
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2747976           3.8640669           3.1006905
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7432274180 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.48D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000327   -0.000202   -0.000012 Ang=  -0.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844555389     A.U. after   10 cycles
+            NFock= 10  Conv=0.82D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000009809    0.000661568   -0.000046497
+      2        6           0.000050305    0.000044709    0.000435616
+      3        6           0.000043397   -0.000237312   -0.000439182
+      4        8          -0.000034998    0.000029022    0.000004565
+      5        8           0.000007063   -0.000483749   -0.000079999
+      6        1          -0.000016300    0.000006347    0.000017005
+      7        1          -0.000051345   -0.000055522    0.000159202
+      8        1          -0.000005472    0.000036444   -0.000031203
+      9        1          -0.000019310    0.000000594   -0.000007908
+     10        1           0.000019188    0.000024345    0.000016312
+     11        1          -0.000002335   -0.000026446   -0.000027911
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000661568 RMS     0.000187890
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000535795 RMS     0.000130682
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.35D-05 DEPred=-1.37D-05 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 2.98D-02 DXNew= 2.7941D+00 8.9471D-02
+ Trust test= 9.83D-01 RLast= 2.98D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02150   0.02269   0.05365   0.05464
+     Eigenvalues ---    0.06335   0.06671   0.09925   0.13198   0.15901
+     Eigenvalues ---    0.16793   0.17486   0.18740   0.22844   0.27056
+     Eigenvalues ---    0.30476   0.37433   0.39719   0.44470   0.46012
+     Eigenvalues ---    0.46510   0.47764   0.51782   0.52732   0.57159
+     Eigenvalues ---    1.119011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.85961455D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01579   -0.01579
+ Iteration  1 RMS(Cart)=  0.00047650 RMS(Int)=  0.00000018
+ Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000014
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85109   0.00002  -0.00001   0.00012   0.00011   2.85120
+    R2        2.24641  -0.00001  -0.00001   0.00003   0.00002   2.24643
+    R3        2.51364  -0.00005  -0.00002  -0.00010  -0.00011   2.51352
+    R4        2.89464  -0.00003  -0.00001  -0.00002  -0.00002   2.89462
+    R5        2.05026  -0.00001   0.00000  -0.00006  -0.00006   2.05020
+    R6        2.04378   0.00017   0.00002   0.00030   0.00032   2.04410
+    R7        2.04587   0.00004  -0.00000   0.00007   0.00007   2.04594
+    R8        2.04861   0.00002   0.00001   0.00004   0.00005   2.04866
+    R9        2.05031   0.00003   0.00000   0.00007   0.00007   2.05038
+   R10        1.80027  -0.00000   0.00001   0.00001   0.00002   1.80028
+    A1        2.17573  -0.00003  -0.00001  -0.00009  -0.00009   2.17564
+    A2        1.97481  -0.00001  -0.00001   0.00004   0.00003   1.97484
+    A3        2.13260   0.00004   0.00002   0.00004   0.00005   2.13266
+    A4        1.94042  -0.00012   0.00004  -0.00058  -0.00054   1.93988
+    A5        1.86560   0.00005   0.00003   0.00022   0.00025   1.86585
+    A6        1.91355   0.00004  -0.00006   0.00034   0.00028   1.91383
+    A7        1.91558  -0.00020   0.00011  -0.00000   0.00011   1.91569
+    A8        1.93918   0.00025  -0.00011   0.00016   0.00006   1.93924
+    A9        1.88731  -0.00002  -0.00001  -0.00013  -0.00013   1.88718
+   A10        1.93070   0.00004   0.00002   0.00022   0.00024   1.93094
+   A11        1.92200   0.00001  -0.00000   0.00011   0.00011   1.92211
+   A12        1.93984  -0.00002  -0.00000  -0.00015  -0.00015   1.93968
+   A13        1.89466  -0.00002  -0.00000  -0.00007  -0.00007   1.89459
+   A14        1.89101  -0.00002  -0.00000  -0.00014  -0.00014   1.89086
+   A15        1.88429   0.00001  -0.00001   0.00002   0.00001   1.88430
+   A16        1.88556  -0.00004   0.00002  -0.00023  -0.00021   1.88535
+    D1       -1.03680   0.00024   0.00003   0.00046   0.00048  -1.03631
+    D2        1.05352  -0.00004   0.00020   0.00026   0.00046   1.05398
+    D3        3.09527  -0.00002   0.00018   0.00041   0.00059   3.09585
+    D4        2.09439   0.00054   0.00000   0.00000   0.00000   2.09439
+    D5       -2.09848   0.00026   0.00018  -0.00020  -0.00002  -2.09850
+    D6       -0.05673   0.00028   0.00015  -0.00005   0.00010  -0.05662
+    D7       -3.13715  -0.00017   0.00008  -0.00093  -0.00085  -3.13800
+    D8       -0.00567   0.00012   0.00006  -0.00138  -0.00132  -0.00699
+    D9        0.99984  -0.00010   0.00005  -0.00056  -0.00051   0.99933
+   D10        3.09424  -0.00009   0.00005  -0.00042  -0.00037   3.09386
+   D11       -1.10164  -0.00009   0.00004  -0.00043  -0.00039  -1.10203
+   D12       -1.06050   0.00004  -0.00008  -0.00047  -0.00055  -1.06105
+   D13        1.03390   0.00005  -0.00008  -0.00034  -0.00042   1.03348
+   D14        3.12120   0.00005  -0.00009  -0.00034  -0.00043   3.12077
+   D15        3.13620   0.00004  -0.00008  -0.00041  -0.00049   3.13571
+   D16       -1.05259   0.00005  -0.00008  -0.00028  -0.00036  -1.05294
+   D17        1.03472   0.00005  -0.00009  -0.00028  -0.00037   1.03435
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000175     0.000450     YES
+ RMS     Force            0.000041     0.000300     YES
+ Maximum Displacement     0.001262     0.001800     YES
+ RMS     Displacement     0.000477     0.001200     YES
+ Predicted change in Energy=-1.438822D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5087         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1887         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3302         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5318         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0815         -DE/DX =    0.0002              !
+ ! R7    R(3,8)                  1.0826         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6601         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.148          -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1891         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.178          -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              106.8911         -DE/DX =    0.0001              !
+ ! A6    A(1,2,7)              109.6382         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.7547         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              111.1071         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              108.135          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6212         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1228         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1444         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.5562         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3467         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9618         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0346         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -59.4042         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)             60.3621         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            177.3457         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            119.9999         -DE/DX =    0.0005              !
+ ! D5    D(5,1,2,6)           -120.2339         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)             -3.2503         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)          -179.7455         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.3247         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             57.2866         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            177.2866         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -63.1196         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -60.7621         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.2379         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.8317         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.6913         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.3087         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.2851         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02799762 RMS(Int)=  0.02006397
+ Iteration  2 RMS(Cart)=  0.00073205 RMS(Int)=  0.02005841
+ Iteration  3 RMS(Cart)=  0.00000256 RMS(Int)=  0.02005841
+ Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.02005841
+ Iteration  1 RMS(Cart)=  0.01579551 RMS(Int)=  0.01139594
+ Iteration  2 RMS(Cart)=  0.00894440 RMS(Int)=  0.01271775
+ Iteration  3 RMS(Cart)=  0.00507334 RMS(Int)=  0.01443059
+ Iteration  4 RMS(Cart)=  0.00288055 RMS(Int)=  0.01561539
+ Iteration  5 RMS(Cart)=  0.00163651 RMS(Int)=  0.01634133
+ Iteration  6 RMS(Cart)=  0.00093006 RMS(Int)=  0.01676858
+ Iteration  7 RMS(Cart)=  0.00052868 RMS(Int)=  0.01701580
+ Iteration  8 RMS(Cart)=  0.00030055 RMS(Int)=  0.01715768
+ Iteration  9 RMS(Cart)=  0.00017087 RMS(Int)=  0.01723877
+ Iteration 10 RMS(Cart)=  0.00009715 RMS(Int)=  0.01728500
+ Iteration 11 RMS(Cart)=  0.00005524 RMS(Int)=  0.01731134
+ Iteration 12 RMS(Cart)=  0.00003141 RMS(Int)=  0.01732632
+ Iteration 13 RMS(Cart)=  0.00001786 RMS(Int)=  0.01733485
+ Iteration 14 RMS(Cart)=  0.00001015 RMS(Int)=  0.01733969
+ Iteration 15 RMS(Cart)=  0.00000577 RMS(Int)=  0.01734245
+ Iteration 16 RMS(Cart)=  0.00000328 RMS(Int)=  0.01734402
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01734491
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01734542
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01734571
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.053545    0.235872   -0.017004
+      2          6           0       -1.429782    0.021691    0.157268
+      3          6           0       -2.224936    1.229982   -0.347334
+      4          8           0        0.581815    0.503171   -1.047879
+      5          8           0        0.749788   -0.012827    1.089503
+      6          1           0       -1.708080   -0.804440   -0.488616
+      7          1           0       -1.634235   -0.264870    1.180143
+      8          1           0       -1.974450    1.448250   -1.377815
+      9          1           0       -3.288480    1.028726   -0.286178
+     10          1           0       -2.016480    2.112286    0.249006
+     11          1           0        1.673796    0.103860    0.888907
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508808   0.000000
+     3  C    2.507758   1.531947   0.000000
+     4  O    1.188790   2.393892   2.982762   0.000000
+     5  O    1.330775   2.370818   3.529597   2.205192   0.000000
+     6  H    2.099522   1.084947   2.103800   2.695596   3.026257
+     7  H    2.128968   1.081754   2.217362   3.234942   2.399023
+     8  H    2.726616   2.165228   1.082716   2.745273   3.955234
+     9  H    3.445316   2.159982   1.084145   3.979394   4.391462
+    10  H    2.806545   2.173296   1.085143   3.319985   3.588145
+    11  H    1.860998   3.189708   4.242234   2.258985   0.952703
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755376   0.000000
+     8  H    2.436440   3.097365   0.000000
+     9  H    2.428815   2.561252   1.759076   0.000000
+    10  H    3.024316   2.581472   1.757627   1.754567   0.000000
+    11  H    3.762933   3.341235   4.500568   5.182700   4.249869
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566491   -0.098162   -0.064139
+      2          6           0        0.743114    0.540809   -0.455486
+      3          6           0        1.910392   -0.069036    0.327082
+      4          8           0       -0.787802   -1.265521   -0.103082
+      5          8           0       -1.511750    0.790136    0.233137
+      6          1           0        0.920887    0.286524   -1.495123
+      7          1           0        0.655278    1.616384   -0.380551
+      8          1           0        1.938508   -1.143290    0.194941
+      9          1           0        2.849816    0.345836   -0.020385
+     10          1           0        1.823187    0.142367    1.387855
+     11          1           0       -2.313344    0.313595    0.428073
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5444591           3.8373166           3.0471649
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6605133938 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.43D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999606   -0.025409   -0.000663   -0.011872 Ang=  -3.22 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522854.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843413032     A.U. after   12 cycles
+            NFock= 12  Conv=0.42D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002115519   -0.015796283   -0.003668440
+      2        6          -0.000567613    0.002614060   -0.008623093
+      3        6          -0.001105921    0.003017463    0.007713362
+      4        8          -0.000501324    0.006407877    0.001176922
+      5        8          -0.000827641    0.004075469    0.000989578
+      6        1           0.004648961   -0.004729335    0.002784969
+      7        1          -0.003537933    0.004447382   -0.000256540
+      8        1           0.000797949   -0.001048782    0.000599667
+      9        1          -0.000081449    0.000204257   -0.000025196
+     10        1          -0.000823818    0.000988171   -0.000609382
+     11        1          -0.000116730   -0.000180279   -0.000081846
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015796283 RMS     0.004149063
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007075227 RMS     0.002421330
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00290   0.02161   0.02268   0.05312   0.05523
+     Eigenvalues ---    0.06331   0.06674   0.09929   0.13232   0.15888
+     Eigenvalues ---    0.16794   0.17466   0.18747   0.22764   0.27087
+     Eigenvalues ---    0.30450   0.37402   0.39715   0.44466   0.46013
+     Eigenvalues ---    0.46485   0.47758   0.51779   0.52740   0.57158
+     Eigenvalues ---    1.119011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64817720D-03 EMin= 2.90481287D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03504692 RMS(Int)=  0.00140150
+ Iteration  2 RMS(Cart)=  0.00125771 RMS(Int)=  0.00044238
+ Iteration  3 RMS(Cart)=  0.00000102 RMS(Int)=  0.00044238
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044238
+ Iteration  1 RMS(Cart)=  0.00000193 RMS(Int)=  0.00000139
+ Iteration  2 RMS(Cart)=  0.00000110 RMS(Int)=  0.00000155
+ Iteration  3 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000176
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85123   0.00006   0.00000   0.00128   0.00128   2.85251
+    R2        2.24649   0.00020   0.00000  -0.00013  -0.00013   2.24636
+    R3        2.51480  -0.00047   0.00000  -0.00239  -0.00239   2.51241
+    R4        2.89496   0.00059   0.00000  -0.00377  -0.00377   2.89119
+    R5        2.05025   0.00075   0.00000   0.00190   0.00190   2.05215
+    R6        2.04422  -0.00075   0.00000   0.00193   0.00193   2.04615
+    R7        2.04604  -0.00060   0.00000  -0.00046  -0.00046   2.04558
+    R8        2.04874   0.00004   0.00000   0.00048   0.00048   2.04922
+    R9        2.05062   0.00031   0.00000   0.00038   0.00038   2.05100
+   R10        1.80035  -0.00012   0.00000   0.00006   0.00006   1.80041
+    A1        2.17602   0.00052   0.00000   0.00017  -0.00090   2.17513
+    A2        1.97337  -0.00047   0.00000   0.00275   0.00168   1.97505
+    A3        2.13005   0.00039   0.00000   0.00401   0.00294   2.13299
+    A4        1.93936   0.00262   0.00000   0.00561   0.00486   1.94422
+    A5        1.86660  -0.00456   0.00000  -0.00690  -0.00793   1.85867
+    A6        1.90989   0.00260   0.00000   0.00671   0.00604   1.91592
+    A7        1.84559   0.00663   0.00000   0.06722   0.06742   1.91301
+    A8        2.00677  -0.00708   0.00000  -0.05878  -0.05845   1.94832
+    A9        1.88885  -0.00017   0.00000  -0.00939  -0.00841   1.88045
+   A10        1.93095  -0.00238   0.00000   0.00082   0.00082   1.93177
+   A11        1.92217   0.00031   0.00000   0.00087   0.00087   1.92304
+   A12        1.93968   0.00236   0.00000  -0.00027  -0.00027   1.93941
+   A13        1.89448   0.00067   0.00000   0.00091   0.00091   1.89539
+   A14        1.89092  -0.00006   0.00000  -0.00222  -0.00222   1.88870
+   A15        1.88429  -0.00089   0.00000  -0.00015  -0.00015   1.88414
+   A16        1.88543  -0.00011   0.00000  -0.00115  -0.00115   1.88427
+    D1       -0.96425  -0.00086   0.00000   0.08469   0.08465  -0.87959
+    D2        1.04196   0.00579   0.00000   0.16364   0.16350   1.20547
+    D3        3.08417   0.00443   0.00000   0.15224   0.15234  -3.04668
+    D4        2.26893  -0.00623   0.00000   0.00000   0.00000   2.26893
+    D5       -2.00805   0.00042   0.00000   0.07895   0.07886  -1.92920
+    D6        0.03416  -0.00093   0.00000   0.06755   0.06769   0.10185
+    D7        3.09547   0.00245   0.00000   0.02597   0.02605   3.12152
+    D8        0.04271  -0.00277   0.00000  -0.05596  -0.05605  -0.01333
+    D9        0.97076  -0.00004   0.00000   0.01496   0.01506   0.98582
+   D10        3.06520  -0.00053   0.00000   0.01719   0.01729   3.08248
+   D11       -1.13067   0.00007   0.00000   0.01739   0.01749  -1.11318
+   D12       -1.04847   0.00031   0.00000  -0.01761  -0.01819  -1.06666
+   D13        1.04597  -0.00019   0.00000  -0.01538  -0.01596   1.03000
+   D14        3.13328   0.00041   0.00000  -0.01518  -0.01576   3.11752
+   D15       -3.13110   0.00007   0.00000  -0.01806  -0.01758   3.13450
+   D16       -1.03667  -0.00043   0.00000  -0.01584  -0.01535  -1.05202
+   D17        1.05065   0.00017   0.00000  -0.01563  -0.01515   1.03550
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005348     0.000450     NO
+ RMS     Force            0.001965     0.000300     NO
+ Maximum Displacement     0.135208     0.001800     NO
+ RMS     Displacement     0.035080     0.001200     NO
+ Predicted change in Energy=-1.435547D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054716    0.220359   -0.025600
+      2          6           0       -1.431228    0.013680    0.141111
+      3          6           0       -2.222235    1.227134   -0.351422
+      4          8           0        0.578656    0.574720   -1.032068
+      5          8           0        0.746509   -0.043359    1.078697
+      6          1           0       -1.690248   -0.856480   -0.454728
+      7          1           0       -1.655393   -0.215938    1.175244
+      8          1           0       -1.981414    1.447208   -1.383565
+      9          1           0       -3.286881    1.034562   -0.278179
+     10          1           0       -1.999663    2.106929    0.243890
+     11          1           0        1.669681    0.092886    0.886619
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509483   0.000000
+     3  C    2.510830   1.529952   0.000000
+     4  O    1.188723   2.393898   2.955320   0.000000
+     5  O    1.329510   2.371679   3.531691   2.205794   0.000000
+     6  H    2.094907   1.085952   2.152935   2.744008   2.991713
+     7  H    2.134679   1.082776   2.175885   3.238571   2.410029
+     8  H    2.737710   2.163872   1.082472   2.727406   3.965614
+     9  H    3.448622   2.159040   1.084398   3.965120   4.389905
+    10  H    2.802186   2.171491   1.085344   3.259366   3.586378
+    11  H    1.859167   3.190249   4.238664   2.259172   0.952734
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751660   0.000000
+     8  H    2.500898   3.069177   0.000000
+     9  H    2.481218   2.517527   1.759659   0.000000
+    10  H    3.060326   2.526194   1.756181   1.754838   0.000000
+    11  H    3.740271   3.351834   4.507595   5.177935   4.234803
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.571783   -0.095575   -0.089494
+      2          6           0        0.741617    0.560206   -0.440878
+      3          6           0        1.905568   -0.079182    0.318828
+      4          8           0       -0.766692   -1.268112   -0.104713
+      5          8           0       -1.520041    0.776251    0.239629
+      6          1           0        0.881313    0.418111   -1.508392
+      7          1           0        0.680635    1.625158   -0.254965
+      8          1           0        1.947941   -1.143824    0.127810
+      9          1           0        2.844474    0.365576    0.008079
+     10          1           0        1.802874    0.069650    1.389003
+     11          1           0       -2.315782    0.287514    0.428398
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5534390           3.8539410           3.0518922
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7482877651 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999908   -0.013295    0.000157   -0.002645 Ang=  -1.55 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844826284     A.U. after   12 cycles
+            NFock= 12  Conv=0.79D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000658558   -0.000061157   -0.000172714
+      2        6           0.000264114    0.000226411    0.000022859
+      3        6          -0.000493060    0.000195582    0.000097609
+      4        8           0.000257300    0.000356734    0.000154479
+      5        8           0.000282037   -0.000656778   -0.000040948
+      6        1           0.000007728   -0.000346679    0.000402842
+      7        1           0.000290745    0.000514832   -0.000609870
+      8        1           0.000035565   -0.000144336    0.000128982
+      9        1           0.000119424    0.000026192   -0.000013585
+     10        1          -0.000093982   -0.000161583   -0.000141910
+     11        1          -0.000011312    0.000050782    0.000172256
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000658558 RMS     0.000288937
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000870512 RMS     0.000276990
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.44D-03 R= 9.84D-01
+ TightC=F SS=  1.41D+00  RLast= 2.87D-01 DXNew= 2.7941D+00 8.6102D-01
+ Trust test= 9.84D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02200   0.02248   0.05347   0.05538
+     Eigenvalues ---    0.06332   0.06665   0.09909   0.13320   0.15896
+     Eigenvalues ---    0.16801   0.17528   0.18662   0.22720   0.26923
+     Eigenvalues ---    0.30482   0.37416   0.39704   0.44473   0.46006
+     Eigenvalues ---    0.46502   0.47757   0.51814   0.52694   0.57164
+     Eigenvalues ---    1.118971000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.78767297D-05 EMin= 2.90686347D-03
+ Quartic linear search produced a step of  0.07502.
+ Iteration  1 RMS(Cart)=  0.00531092 RMS(Int)=  0.00004423
+ Iteration  2 RMS(Cart)=  0.00002160 RMS(Int)=  0.00003930
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003930
+ Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000006
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85251  -0.00018   0.00010  -0.00064  -0.00054   2.85197
+    R2        2.24636   0.00009  -0.00001  -0.00016  -0.00017   2.24619
+    R3        2.51241   0.00037  -0.00018   0.00094   0.00076   2.51316
+    R4        2.89119   0.00013  -0.00028   0.00015  -0.00013   2.89106
+    R5        2.05215   0.00005   0.00014  -0.00008   0.00007   2.05222
+    R6        2.04615  -0.00075   0.00014  -0.00104  -0.00090   2.04525
+    R7        2.04558  -0.00014  -0.00003  -0.00014  -0.00018   2.04540
+    R8        2.04922  -0.00012   0.00004  -0.00021  -0.00017   2.04904
+    R9        2.05100  -0.00023   0.00003  -0.00067  -0.00065   2.05036
+   R10        1.80041  -0.00004   0.00000  -0.00021  -0.00021   1.80020
+    A1        2.17513   0.00049  -0.00007   0.00235   0.00220   2.17732
+    A2        1.97505  -0.00035   0.00013  -0.00188  -0.00184   1.97321
+    A3        2.13299  -0.00015   0.00022  -0.00048  -0.00034   2.13265
+    A4        1.94422   0.00087   0.00036   0.00362   0.00391   1.94812
+    A5        1.85867  -0.00019  -0.00059   0.00364   0.00293   1.86160
+    A6        1.91592  -0.00046   0.00045  -0.00572  -0.00532   1.91060
+    A7        1.91301  -0.00011   0.00506   0.00091   0.00596   1.91897
+    A8        1.94832  -0.00020  -0.00438  -0.00124  -0.00559   1.94273
+    A9        1.88045   0.00006  -0.00063  -0.00111  -0.00165   1.87880
+   A10        1.93177  -0.00021   0.00006   0.00017   0.00024   1.93201
+   A11        1.92304   0.00002   0.00007  -0.00044  -0.00037   1.92267
+   A12        1.93941   0.00011  -0.00002  -0.00042  -0.00044   1.93897
+   A13        1.89539   0.00006   0.00007  -0.00006   0.00000   1.89540
+   A14        1.88870   0.00005  -0.00017   0.00050   0.00033   1.88903
+   A15        1.88414  -0.00004  -0.00001   0.00028   0.00026   1.88440
+   A16        1.88427   0.00026  -0.00009   0.00151   0.00143   1.88570
+    D1       -0.87959   0.00019   0.00635  -0.00123   0.00512  -0.87448
+    D2        1.20547   0.00044   0.01227   0.00415   0.01641   1.22188
+    D3       -3.04668   0.00017   0.01143   0.00193   0.01337  -3.03331
+    D4        2.26893   0.00032   0.00000   0.00000  -0.00000   2.26893
+    D5       -1.92920   0.00056   0.00592   0.00538   0.01130  -1.91790
+    D6        0.10185   0.00030   0.00508   0.00316   0.00825   0.11009
+    D7        3.12152   0.00002   0.00195   0.00342   0.00537   3.12689
+    D8       -0.01333   0.00014  -0.00420   0.00460   0.00039  -0.01294
+    D9        0.98582   0.00013   0.00113   0.00446   0.00560   0.99142
+   D10        3.08248   0.00008   0.00130   0.00420   0.00551   3.08800
+   D11       -1.11318   0.00012   0.00131   0.00399   0.00532  -1.10786
+   D12       -1.06666  -0.00010  -0.00136  -0.00280  -0.00422  -1.07088
+   D13        1.03000  -0.00014  -0.00120  -0.00306  -0.00431   1.02569
+   D14        3.11752  -0.00010  -0.00118  -0.00327  -0.00451   3.11302
+   D15        3.13450   0.00002  -0.00132  -0.00124  -0.00252   3.13199
+   D16       -1.05202  -0.00003  -0.00115  -0.00149  -0.00260  -1.05463
+   D17        1.03550   0.00001  -0.00114  -0.00170  -0.00280   1.03270
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000868     0.000450     NO
+ RMS     Force            0.000270     0.000300     YES
+ Maximum Displacement     0.013267     0.001800     NO
+ RMS     Displacement     0.005312     0.001200     NO
+ Predicted change in Energy=-1.580513D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.056185    0.219388   -0.027883
+      2          6           0       -1.429934    0.014333    0.136656
+      3          6           0       -2.223836    1.227310   -0.352161
+      4          8           0        0.583488    0.580229   -1.030177
+      5          8           0        0.744550   -0.048728    1.077978
+      6          1           0       -1.690546   -0.860592   -0.451524
+      7          1           0       -1.650792   -0.208918    1.172395
+      8          1           0       -1.988372    1.447488   -1.385419
+      9          1           0       -3.287860    1.033909   -0.273591
+     10          1           0       -1.998696    2.106701    0.242157
+     11          1           0        1.668314    0.090580    0.891568
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509196   0.000000
+     3  C    2.513874   1.529881   0.000000
+     4  O    1.188633   2.394913   2.959644   0.000000
+     5  O    1.329910   2.370326   3.533396   2.205866   0.000000
+     6  H    2.096879   1.085987   2.157222   2.753550   2.988008
+     7  H    2.130230   1.082300   2.171497   3.235132   2.402548
+     8  H    2.744329   2.163908   1.082379   2.737297   3.971882
+     9  H    3.450573   2.158640   1.084308   3.970590   4.388527
+    10  H    2.803106   2.170858   1.085003   3.258316   3.587460
+    11  H    1.860360   3.189804   4.241209   2.260466   0.952625
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750249   0.000000
+     8  H    2.507607   3.065950   0.000000
+     9  H    2.484393   2.513063   1.759511   0.000000
+    10  H    3.062838   2.519617   1.756039   1.754657   0.000000
+    11  H    3.740396   3.344402   4.516328   5.177946   4.234789
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.572532   -0.096479   -0.091024
+      2          6           0        0.741661    0.558563   -0.439575
+      3          6           0        1.907909   -0.079877    0.317259
+      4          8           0       -0.769680   -1.268583   -0.103432
+      5          8           0       -1.518933    0.777724    0.238754
+      6          1           0        0.879493    0.430331   -1.509119
+      7          1           0        0.678897    1.620801   -0.241873
+      8          1           0        1.955583   -1.143086    0.120139
+      9          1           0        2.844716    0.371217    0.009635
+     10          1           0        1.803438    0.062567    1.387785
+     11          1           0       -2.315454    0.291795    0.430902
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5541762           3.8503354           3.0482160
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7178173275 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000600   -0.000183    0.000256 Ang=  -0.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844842982     A.U. after   10 cycles
+            NFock= 10  Conv=0.40D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000327378    0.000858023   -0.000032260
+      2        6           0.000089856    0.000082081    0.001170472
+      3        6          -0.000104420   -0.000290692   -0.000653994
+      4        8           0.000149942    0.000113454   -0.000071005
+      5        8           0.000073119   -0.000819525   -0.000101820
+      6        1          -0.000067301    0.000019565    0.000018021
+      7        1           0.000085177    0.000044752   -0.000262890
+      8        1           0.000008632    0.000002435    0.000006868
+      9        1           0.000078494   -0.000002584   -0.000009930
+     10        1          -0.000010517   -0.000022125   -0.000032812
+     11        1           0.000024396    0.000014617   -0.000030650
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001170472 RMS     0.000329072
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000848837 RMS     0.000207767
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.67D-05 DEPred=-1.58D-05 R= 1.06D+00
+ TightC=F SS=  1.41D+00  RLast= 3.16D-02 DXNew= 2.7941D+00 9.4934D-02
+ Trust test= 1.06D+00 RLast= 3.16D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00290   0.02114   0.02207   0.05344   0.05666
+     Eigenvalues ---    0.06330   0.06656   0.09971   0.13383   0.15900
+     Eigenvalues ---    0.16869   0.17516   0.18794   0.22947   0.26306
+     Eigenvalues ---    0.30375   0.37442   0.39677   0.44358   0.45850
+     Eigenvalues ---    0.46518   0.47815   0.51373   0.52397   0.57142
+     Eigenvalues ---    1.117871000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-7.29644086D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.07841   -0.07841
+ Iteration  1 RMS(Cart)=  0.00051521 RMS(Int)=  0.00000077
+ Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000072
+ Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000006
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85197  -0.00003  -0.00004  -0.00009  -0.00013   2.85184
+    R2        2.24619   0.00016  -0.00001   0.00012   0.00010   2.24629
+    R3        2.51316   0.00010   0.00006   0.00019   0.00025   2.51342
+    R4        2.89106  -0.00001  -0.00001   0.00013   0.00012   2.89117
+    R5        2.05222  -0.00001   0.00001  -0.00005  -0.00004   2.05218
+    R6        2.04525  -0.00028  -0.00007  -0.00051  -0.00058   2.04467
+    R7        2.04540  -0.00000  -0.00001  -0.00001  -0.00002   2.04538
+    R8        2.04904  -0.00008  -0.00001  -0.00017  -0.00019   2.04886
+    R9        2.05036  -0.00004  -0.00005  -0.00010  -0.00015   2.05021
+   R10        1.80020   0.00003  -0.00002   0.00011   0.00009   1.80029
+    A1        2.17732   0.00016   0.00017   0.00052   0.00069   2.17801
+    A2        1.97321  -0.00011  -0.00014  -0.00031  -0.00045   1.97276
+    A3        2.13265  -0.00005  -0.00003  -0.00021  -0.00024   2.13242
+    A4        1.94812   0.00000   0.00031  -0.00038  -0.00007   1.94805
+    A5        1.86160   0.00006   0.00023   0.00049   0.00071   1.86232
+    A6        1.91060  -0.00005  -0.00042   0.00006  -0.00035   1.91025
+    A7        1.91897  -0.00040   0.00047  -0.00066  -0.00019   1.91878
+    A8        1.94273   0.00037  -0.00044   0.00049   0.00005   1.94278
+    A9        1.87880  -0.00000  -0.00013   0.00000  -0.00013   1.87867
+   A10        1.93201  -0.00001   0.00002  -0.00008  -0.00006   1.93195
+   A11        1.92267  -0.00002  -0.00003  -0.00010  -0.00013   1.92253
+   A12        1.93897   0.00002  -0.00003   0.00014   0.00011   1.93908
+   A13        1.89540   0.00001   0.00000   0.00002   0.00002   1.89542
+   A14        1.88903  -0.00001   0.00003  -0.00010  -0.00008   1.88895
+   A15        1.88440   0.00001   0.00002   0.00012   0.00014   1.88455
+   A16        1.88570  -0.00005   0.00011  -0.00044  -0.00033   1.88537
+    D1       -0.87448   0.00041   0.00040   0.00086   0.00126  -0.87322
+    D2        1.22188  -0.00003   0.00129   0.00014   0.00143   1.22331
+    D3       -3.03331  -0.00003   0.00105   0.00044   0.00149  -3.03182
+    D4        2.26893   0.00085  -0.00000   0.00000   0.00000   2.26893
+    D5       -1.91790   0.00041   0.00089  -0.00071   0.00017  -1.91773
+    D6        0.11009   0.00041   0.00065  -0.00041   0.00023   0.11033
+    D7        3.12689  -0.00021   0.00042   0.00037   0.00079   3.12768
+    D8       -0.01294   0.00022   0.00003  -0.00046  -0.00043  -0.01337
+    D9        0.99142  -0.00013   0.00044  -0.00096  -0.00052   0.99090
+   D10        3.08800  -0.00013   0.00043  -0.00105  -0.00062   3.08738
+   D11       -1.10786  -0.00012   0.00042  -0.00088  -0.00046  -1.10832
+   D12       -1.07088   0.00005  -0.00033  -0.00091  -0.00124  -1.07212
+   D13        1.02569   0.00004  -0.00034  -0.00100  -0.00134   1.02436
+   D14        3.11302   0.00005  -0.00035  -0.00082  -0.00118   3.11184
+   D15        3.13199   0.00008  -0.00020  -0.00079  -0.00099   3.13100
+   D16       -1.05463   0.00007  -0.00020  -0.00089  -0.00109  -1.05572
+   D17        1.03270   0.00008  -0.00022  -0.00071  -0.00093   1.03177
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000278     0.000450     YES
+ RMS     Force            0.000067     0.000300     YES
+ Maximum Displacement     0.001674     0.001800     YES
+ RMS     Displacement     0.000515     0.001200     YES
+ Predicted change in Energy=-3.641947D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5092         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0002              !
+ ! R3    R(1,5)                  1.3299         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5299         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.086          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0823         -DE/DX =   -0.0003              !
+ ! R7    R(3,8)                  1.0824         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0843         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.7515         -DE/DX =    0.0002              !
+ ! A2    A(2,1,5)              113.0566         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.1919         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              111.6191         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.6619         -DE/DX =    0.0001              !
+ ! A6    A(1,2,7)              109.4694         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              109.949          -DE/DX =   -0.0004              !
+ ! A8    A(3,2,7)              111.3103         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              107.6471         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.6958         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1607         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0949         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.5982         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2333         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9684         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0427         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -50.1037         -DE/DX =    0.0004              !
+ ! D2    D(4,1,2,6)             70.0086         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -173.7959         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            130.0            -DE/DX =    0.0008              !
+ ! D5    D(5,1,2,6)           -109.8876         -DE/DX =    0.0004              !
+ ! D6    D(5,1,2,7)              6.3078         -DE/DX =    0.0004              !
+ ! D7    D(2,1,5,11)           179.1578         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.7415         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             56.8044         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            176.9292         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -63.4759         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.3569         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.768          -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.3629         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)            179.4496         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.4256         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.1693         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02784929 RMS(Int)=  0.02006790
+ Iteration  2 RMS(Cart)=  0.00075387 RMS(Int)=  0.02006232
+ Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.02006232
+ Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.02006232
+ Iteration  1 RMS(Cart)=  0.01572368 RMS(Int)=  0.01140286
+ Iteration  2 RMS(Cart)=  0.00890985 RMS(Int)=  0.01272528
+ Iteration  3 RMS(Cart)=  0.00505676 RMS(Int)=  0.01443971
+ Iteration  4 RMS(Cart)=  0.00287270 RMS(Int)=  0.01562621
+ Iteration  5 RMS(Cart)=  0.00163285 RMS(Int)=  0.01635351
+ Iteration  6 RMS(Cart)=  0.00092839 RMS(Int)=  0.01678175
+ Iteration  7 RMS(Cart)=  0.00052795 RMS(Int)=  0.01702964
+ Iteration  8 RMS(Cart)=  0.00030026 RMS(Int)=  0.01717197
+ Iteration  9 RMS(Cart)=  0.00017078 RMS(Int)=  0.01725334
+ Iteration 10 RMS(Cart)=  0.00009714 RMS(Int)=  0.01729976
+ Iteration 11 RMS(Cart)=  0.00005525 RMS(Int)=  0.01732621
+ Iteration 12 RMS(Cart)=  0.00003143 RMS(Int)=  0.01734126
+ Iteration 13 RMS(Cart)=  0.00001787 RMS(Int)=  0.01734983
+ Iteration 14 RMS(Cart)=  0.00001017 RMS(Int)=  0.01735471
+ Iteration 15 RMS(Cart)=  0.00000578 RMS(Int)=  0.01735748
+ Iteration 16 RMS(Cart)=  0.00000329 RMS(Int)=  0.01735906
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01735996
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01736047
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736076
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.058165    0.274209    0.007288
+      2          6           0       -1.424037    0.050312    0.181802
+      3          6           0       -2.239121    1.221238   -0.371245
+      4          8           0        0.573258    0.659519   -0.992341
+      5          8           0        0.769889   -0.123690    1.058928
+      6          1           0       -1.684724   -0.809271   -0.428565
+      7          1           0       -1.626726   -0.204483    1.213708
+      8          1           0       -1.984315    1.409555   -1.406260
+      9          1           0       -3.298905    1.000311   -0.310803
+     10          1           0       -2.053345    2.128258    0.194563
+     11          1           0        1.692362   -0.004258    0.852925
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509141   0.000000
+     3  C    2.513498   1.530128   0.000000
+     4  O    1.188715   2.395607   2.934410   0.000000
+     5  O    1.330722   2.369164   3.592822   2.204492   0.000000
+     6  H    2.097989   1.085996   2.105614   2.752029   2.950895
+     7  H    2.126840   1.082050   2.218059   3.233122   2.402966
+     8  H    2.731090   2.164116   1.082425   2.697233   4.001704
+     9  H    3.449395   2.158770   1.084253   3.946426   4.437863
+    10  H    2.816210   2.171187   1.085051   3.234962   3.713360
+    11  H    1.860980   3.188311   4.296160   2.257875   0.952711
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751055   0.000000
+     8  H    2.443119   3.097938   0.000000
+     9  H    2.427764   2.563562   1.759446   0.000000
+    10  H    3.025433   2.581151   1.756112   1.754730   0.000000
+    11  H    3.700672   3.344637   4.541007   5.222660   4.360205
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.565099   -0.096761   -0.045884
+      2          6           0        0.726189    0.615785   -0.365824
+      3          6           0        1.928107   -0.083582    0.272590
+      4          8           0       -0.726572   -1.272441   -0.114781
+      5          8           0       -1.568746    0.738861    0.209555
+      6          1           0        0.870094    0.535885   -1.439274
+      7          1           0        0.623095    1.665481   -0.124285
+      8          1           0        1.964978   -1.124834   -0.020799
+      9          1           0        2.848860    0.396367   -0.039611
+     10          1           0        1.876986   -0.037590    1.355460
+     11          1           0       -2.356653    0.220682    0.345024
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8283255           3.8289089           3.0004495
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6680484161 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.40D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999796   -0.017768   -0.000661   -0.009537 Ang=  -2.31 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522801.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843798308     A.U. after   12 cycles
+            NFock= 12  Conv=0.44D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001776535   -0.015008595   -0.005790260
+      2        6          -0.000330287    0.002132287   -0.007647278
+      3        6          -0.001060786    0.003240900    0.007486731
+      4        8          -0.000409189    0.006217116    0.001855724
+      5        8          -0.000842195    0.003661474    0.001689236
+      6        1           0.004848716   -0.004466887    0.002997247
+      7        1          -0.003718452    0.004258261   -0.000450639
+      8        1           0.000791809   -0.000994806    0.000636750
+      9        1          -0.000055509    0.000148057   -0.000011980
+     10        1          -0.000809261    0.000931854   -0.000676793
+     11        1          -0.000191381   -0.000119661   -0.000088737
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015008595 RMS     0.004047772
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006993812 RMS     0.002410587
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00290   0.02114   0.02207   0.05299   0.05713
+     Eigenvalues ---    0.06327   0.06659   0.09977   0.13412   0.15887
+     Eigenvalues ---    0.16873   0.17493   0.18802   0.22861   0.26309
+     Eigenvalues ---    0.30337   0.37404   0.39671   0.44354   0.45851
+     Eigenvalues ---    0.46491   0.47806   0.51371   0.52396   0.57141
+     Eigenvalues ---    1.117871000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.62448292D-03 EMin= 2.90355761D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03538425 RMS(Int)=  0.00144947
+ Iteration  2 RMS(Cart)=  0.00129408 RMS(Int)=  0.00045271
+ Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00045271
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045271
+ Iteration  1 RMS(Cart)=  0.00000553 RMS(Int)=  0.00000400
+ Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000447
+ Iteration  3 RMS(Cart)=  0.00000179 RMS(Int)=  0.00000507
+ Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000549
+ Iteration  5 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000574
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85186  -0.00018   0.00000  -0.00049  -0.00049   2.85137
+    R2        2.24634   0.00028   0.00000   0.00024   0.00024   2.24658
+    R3        2.51470  -0.00035   0.00000   0.00034   0.00034   2.51504
+    R4        2.89152   0.00046   0.00000  -0.00331  -0.00331   2.88821
+    R5        2.05224   0.00069   0.00000   0.00191   0.00191   2.05415
+    R6        2.04478  -0.00074   0.00000  -0.00281  -0.00281   2.04197
+    R7        2.04549  -0.00060   0.00000  -0.00082  -0.00082   2.04467
+    R8        2.04894   0.00002   0.00000  -0.00090  -0.00090   2.04804
+    R9        2.05045   0.00029   0.00000  -0.00098  -0.00098   2.04946
+   R10        1.80036  -0.00018   0.00000   0.00036   0.00036   1.80073
+    A1        2.17842   0.00069   0.00000   0.00690   0.00577   2.18419
+    A2        1.97093  -0.00085   0.00000  -0.00195  -0.00309   1.96785
+    A3        2.12908   0.00065   0.00000   0.00309   0.00195   2.13104
+    A4        1.94749   0.00245   0.00000   0.00798   0.00720   1.95470
+    A5        1.86314  -0.00468   0.00000  -0.00501  -0.00612   1.85702
+    A6        1.90624   0.00278   0.00000   0.00306   0.00245   1.90869
+    A7        1.84907   0.00667   0.00000   0.06493   0.06502   1.91409
+    A8        2.00987  -0.00699   0.00000  -0.05670  -0.05637   1.95350
+    A9        1.88036  -0.00022   0.00000  -0.00977  -0.00884   1.87152
+   A10        1.93194  -0.00232   0.00000  -0.00043  -0.00043   1.93151
+   A11        1.92260   0.00022   0.00000  -0.00053  -0.00053   1.92207
+   A12        1.93907   0.00235   0.00000   0.00118   0.00118   1.94025
+   A13        1.89530   0.00068   0.00000   0.00108   0.00108   1.89639
+   A14        1.88902  -0.00008   0.00000  -0.00226  -0.00226   1.88676
+   A15        1.88453  -0.00084   0.00000   0.00098   0.00098   1.88550
+   A16        1.88546  -0.00015   0.00000  -0.00202  -0.00202   1.88345
+    D1       -0.80130  -0.00079   0.00000   0.08714   0.08718  -0.71412
+    D2        1.21128   0.00574   0.00000   0.16594   0.16586   1.37714
+    D3       -3.04346   0.00438   0.00000   0.15333   0.15347  -2.88999
+    D4        2.44346  -0.00608   0.00000   0.00000   0.00000   2.44346
+    D5       -1.82714   0.00045   0.00000   0.07880   0.07868  -1.74846
+    D6        0.20130  -0.00091   0.00000   0.06619   0.06629   0.26759
+    D7        3.07801   0.00245   0.00000   0.03453   0.03444   3.11245
+    D8        0.03627  -0.00268   0.00000  -0.05007  -0.04998  -0.01371
+    D9        0.96188  -0.00010   0.00000   0.01822   0.01835   0.98024
+   D10        3.05826  -0.00060   0.00000   0.01895   0.01908   3.07734
+   D11       -1.13743  -0.00001   0.00000   0.02058   0.02071  -1.11671
+   D12       -1.05933   0.00037   0.00000  -0.01738  -0.01797  -1.07730
+   D13        1.03705  -0.00013   0.00000  -0.01666  -0.01724   1.01981
+   D14        3.12455   0.00046   0.00000  -0.01503  -0.01561   3.10894
+   D15       -3.13558   0.00011   0.00000  -0.01703  -0.01658   3.13102
+   D16       -1.03921  -0.00039   0.00000  -0.01630  -0.01585  -1.05506
+   D17        1.04830   0.00020   0.00000  -0.01467  -0.01422   1.03408
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005311     0.000450     NO
+ RMS     Force            0.001976     0.000300     NO
+ Maximum Displacement     0.131084     0.001800     NO
+ RMS     Displacement     0.035400     0.001200     NO
+ Predicted change in Energy=-1.421439D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059797    0.258281   -0.006085
+      2          6           0       -1.423971    0.042931    0.163561
+      3          6           0       -2.238328    1.218892   -0.374834
+      4          8           0        0.577532    0.728885   -0.967242
+      5          8           0        0.763550   -0.156962    1.044444
+      6          1           0       -1.669096   -0.857528   -0.393822
+      7          1           0       -1.640563   -0.155408    1.203448
+      8          1           0       -1.998146    1.406204   -1.413069
+      9          1           0       -3.298006    1.005264   -0.297240
+     10          1           0       -2.036486    2.124652    0.186473
+     11          1           0        1.686218   -0.013513    0.854366
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508881   0.000000
+     3  C    2.517960   1.528375   0.000000
+     4  O    1.188840   2.399013   2.918924   0.000000
+     5  O    1.330904   2.366677   3.594244   2.205948   0.000000
+     6  H    2.093906   1.087010   2.153116   2.809423   2.911557
+     7  H    2.127282   1.080562   2.176464   3.227044   2.409365
+     8  H    2.744533   2.161933   1.081992   2.700303   4.013704
+     9  H    3.452187   2.156485   1.083778   3.942725   4.432507
+    10  H    2.813329   2.170083   1.084530   3.179986   3.712422
+    11  H    1.859971   3.186483   4.293228   2.258007   0.952903
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745009   0.000000
+     8  H    2.504321   3.068006   0.000000
+     9  H    2.476423   2.519195   1.759393   0.000000
+    10  H    3.060248   2.527779   1.753902   1.754548   0.000000
+    11  H    3.678106   3.348053   4.553174   5.215993   4.344692
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.569295   -0.096350   -0.072052
+      2          6           0        0.724890    0.627700   -0.350547
+      3          6           0        1.926454   -0.091619    0.261624
+      4          8           0       -0.715594   -1.275547   -0.109883
+      5          8           0       -1.571799    0.731953    0.211155
+      6          1           0        0.830874    0.661908   -1.431837
+      7          1           0        0.646108    1.648220   -0.004214
+      8          1           0        1.979766   -1.113413   -0.090230
+      9          1           0        2.843949    0.417042   -0.010485
+     10          1           0        1.861607   -0.110881    1.344042
+     11          1           0       -2.355463    0.207492    0.348396
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8254529           3.8417072           2.9998056
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7031754134 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999938   -0.011070   -0.000258   -0.001370 Ang=  -1.28 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845222077     A.U. after   12 cycles
+            NFock= 12  Conv=0.77D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000718631    0.000210965    0.000311340
+      2        6           0.000205092    0.000433181   -0.001922596
+      3        6           0.000167264   -0.000334279    0.000003118
+      4        8          -0.000596674    0.000134290    0.000606299
+      5        8           0.000152637   -0.000380181   -0.000841949
+      6        1           0.000278008   -0.000386330    0.000534841
+      7        1          -0.000311465    0.000285747    0.001080822
+      8        1          -0.000022685    0.000004047   -0.000105191
+      9        1          -0.000380498    0.000025788   -0.000010108
+     10        1           0.000029973    0.000167522    0.000120676
+     11        1          -0.000240284   -0.000160751    0.000222748
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001922596 RMS     0.000508573
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001050118 RMS     0.000306318
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.42D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 2.89D-01 DXNew= 2.7941D+00 8.6595D-01
+ Trust test= 1.00D+00 RLast= 2.89D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02110   0.02208   0.05326   0.05756
+     Eigenvalues ---    0.06332   0.06652   0.09961   0.13159   0.15899
+     Eigenvalues ---    0.16891   0.17540   0.18700   0.22849   0.26408
+     Eigenvalues ---    0.30371   0.37433   0.39686   0.44371   0.45875
+     Eigenvalues ---    0.46518   0.47805   0.51379   0.52447   0.57129
+     Eigenvalues ---    1.118441000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.66542954D-05 EMin= 2.90566082D-03
+ Quartic linear search produced a step of  0.10004.
+ Iteration  1 RMS(Cart)=  0.00555392 RMS(Int)=  0.00005990
+ Iteration  2 RMS(Cart)=  0.00002680 RMS(Int)=  0.00005407
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005407
+ Iteration  1 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000045
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85137  -0.00003  -0.00005   0.00031   0.00026   2.85163
+    R2        2.24658  -0.00070   0.00002  -0.00053  -0.00050   2.24608
+    R3        2.51504  -0.00037   0.00003  -0.00087  -0.00084   2.51421
+    R4        2.88821   0.00000  -0.00033  -0.00066  -0.00099   2.88722
+    R5        2.05415  -0.00002   0.00019  -0.00041  -0.00022   2.05393
+    R6        2.04197   0.00105  -0.00028   0.00267   0.00239   2.04435
+    R7        2.04467   0.00010  -0.00008   0.00046   0.00038   2.04505
+    R8        2.04804   0.00037  -0.00009   0.00099   0.00090   2.04895
+    R9        2.04946   0.00021  -0.00010   0.00054   0.00045   2.04991
+   R10        1.80073  -0.00030   0.00004  -0.00078  -0.00075   1.79998
+    A1        2.18419  -0.00035   0.00058  -0.00100  -0.00054   2.18364
+    A2        1.96785   0.00006  -0.00031   0.00004  -0.00039   1.96746
+    A3        2.13104   0.00029   0.00020   0.00093   0.00101   2.13204
+    A4        1.95470   0.00044   0.00072   0.00190   0.00251   1.95721
+    A5        1.85702  -0.00028  -0.00061   0.00284   0.00207   1.85909
+    A6        1.90869  -0.00011   0.00025  -0.00388  -0.00371   1.90499
+    A7        1.91409   0.00020   0.00650   0.00251   0.00901   1.92310
+    A8        1.95350  -0.00027  -0.00564  -0.00202  -0.00762   1.94589
+    A9        1.87152  -0.00000  -0.00088  -0.00123  -0.00199   1.86953
+   A10        1.93151   0.00001  -0.00004   0.00201   0.00197   1.93348
+   A11        1.92207   0.00015  -0.00005   0.00063   0.00057   1.92264
+   A12        1.94025  -0.00003   0.00012  -0.00174  -0.00163   1.93863
+   A13        1.89639  -0.00008   0.00011  -0.00066  -0.00055   1.89584
+   A14        1.88676   0.00001  -0.00023   0.00010  -0.00012   1.88663
+   A15        1.88550  -0.00006   0.00010  -0.00038  -0.00029   1.88522
+   A16        1.88345   0.00036  -0.00020   0.00258   0.00238   1.88583
+    D1       -0.71412   0.00014   0.00872  -0.00248   0.00624  -0.70788
+    D2        1.37714   0.00046   0.01659   0.00347   0.02006   1.39720
+    D3       -2.88999   0.00025   0.01535   0.00162   0.01699  -2.87300
+    D4        2.44346   0.00039   0.00000   0.00000  -0.00000   2.44346
+    D5       -1.74846   0.00071   0.00787   0.00595   0.01381  -1.73465
+    D6        0.26759   0.00051   0.00663   0.00411   0.01074   0.27834
+    D7        3.11245  -0.00016   0.00345  -0.00295   0.00049   3.11294
+    D8       -0.01371   0.00009  -0.00500  -0.00053  -0.00553  -0.01924
+    D9        0.98024   0.00003   0.00184   0.00525   0.00711   0.98735
+   D10        3.07734   0.00003   0.00191   0.00613   0.00807   3.08540
+   D11       -1.11671   0.00003   0.00207   0.00494   0.00704  -1.10968
+   D12       -1.07730  -0.00003  -0.00180  -0.00107  -0.00295  -1.08025
+   D13        1.01981  -0.00002  -0.00172  -0.00019  -0.00199   1.01781
+   D14        3.10894  -0.00002  -0.00156  -0.00139  -0.00302   3.10591
+   D15        3.13102   0.00001  -0.00166   0.00008  -0.00153   3.12949
+   D16       -1.05506   0.00002  -0.00159   0.00096  -0.00058  -1.05563
+   D17        1.03408   0.00002  -0.00142  -0.00024  -0.00161   1.03247
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.001050     0.000450     NO
+ RMS     Force            0.000296     0.000300     YES
+ Maximum Displacement     0.015789     0.001800     NO
+ RMS     Displacement     0.005551     0.001200     NO
+ Predicted change in Energy=-1.983456D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.061190    0.258105   -0.007419
+      2          6           0       -1.423080    0.042497    0.158691
+      3          6           0       -2.239128    1.218201   -0.376209
+      4          8           0        0.579643    0.737241   -0.963631
+      5          8           0        0.762168   -0.160751    1.042970
+      6          1           0       -1.666992   -0.863666   -0.389685
+      7          1           0       -1.639430   -0.148348    1.201340
+      8          1           0       -2.005044    1.406626   -1.415846
+      9          1           0       -3.299137    1.005936   -0.292923
+     10          1           0       -2.033143    2.123393    0.184964
+     11          1           0        1.685452   -0.017535    0.857749
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509019   0.000000
+     3  C    2.519773   1.527852   0.000000
+     4  O    1.188574   2.398578   2.919222   0.000000
+     5  O    1.330461   2.366130   3.594907   2.205936   0.000000
+     6  H    2.095497   1.086894   2.159095   2.817744   2.906442
+     7  H    2.125655   1.081825   2.171579   3.224229   2.406846
+     8  H    2.751744   2.163030   1.082194   2.707985   4.019939
+     9  H    3.454354   2.156793   1.084257   3.945502   4.431700
+    10  H    2.811147   2.168639   1.084766   3.172907   3.710425
+    11  H    1.860839   3.186732   4.295582   2.260515   0.952508
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744649   0.000000
+     8  H    2.514262   3.066151   0.000000
+     9  H    2.483681   2.513925   1.759599   0.000000
+    10  H    3.063790   2.519690   1.754177   1.754944   0.000000
+    11  H    3.675719   3.345147   4.562591   5.217056   4.343290
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570293   -0.096810   -0.073732
+      2          6           0        0.724750    0.626997   -0.349605
+      3          6           0        1.927297   -0.091875    0.259851
+      4          8           0       -0.715384   -1.275969   -0.108954
+      5          8           0       -1.571661    0.731684    0.210847
+      6          1           0        0.826306    0.677546   -1.430563
+      7          1           0        0.646553    1.644040    0.010748
+      8          1           0        1.987561   -1.111134   -0.098789
+      9          1           0        2.844018    0.423088   -0.004814
+     10          1           0        1.858193   -0.119008    1.342074
+     11          1           0       -2.356786    0.209876    0.347110
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8289517           3.8409135           2.9985980
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7011398033 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001051   -0.000036   -0.000129 Ang=  -0.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845242958     A.U. after   10 cycles
+            NFock= 10  Conv=0.62D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000010748    0.001250424    0.000295442
+      2        6           0.000155919    0.000149673    0.000612126
+      3        6           0.000029064   -0.000354806   -0.000840249
+      4        8          -0.000141752   -0.000049311    0.000086669
+      5        8          -0.000037337   -0.001009820   -0.000440869
+      6        1          -0.000026107    0.000001762    0.000027251
+      7        1          -0.000042164   -0.000037027    0.000317458
+      8        1          -0.000011598    0.000011644   -0.000012794
+      9        1          -0.000025537   -0.000001355   -0.000004566
+     10        1           0.000008374    0.000003931   -0.000004314
+     11        1           0.000080389    0.000034886   -0.000036154
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001250424 RMS     0.000359554
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001070735 RMS     0.000257502
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.09D-05 DEPred=-1.98D-05 R= 1.05D+00
+ TightC=F SS=  1.41D+00  RLast= 3.81D-02 DXNew= 2.7941D+00 1.1425D-01
+ Trust test= 1.05D+00 RLast= 3.81D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00290   0.01981   0.02219   0.05352   0.05745
+     Eigenvalues ---    0.06326   0.06654   0.09996   0.13286   0.15900
+     Eigenvalues ---    0.16933   0.17611   0.18780   0.23228   0.26302
+     Eigenvalues ---    0.30341   0.37408   0.39639   0.44156   0.45687
+     Eigenvalues ---    0.46520   0.47811   0.50753   0.52293   0.57263
+     Eigenvalues ---    1.114071000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.18156988D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.06101   -0.06101
+ Iteration  1 RMS(Cart)=  0.00072542 RMS(Int)=  0.00000078
+ Iteration  2 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000069
+ Iteration  1 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85163  -0.00004   0.00002  -0.00009  -0.00007   2.85156
+    R2        2.24608  -0.00015  -0.00003  -0.00008  -0.00011   2.24597
+    R3        2.51421  -0.00005  -0.00005  -0.00007  -0.00012   2.51408
+    R4        2.88722   0.00004  -0.00006   0.00023   0.00017   2.88740
+    R5        2.05393  -0.00001  -0.00001  -0.00007  -0.00009   2.05384
+    R6        2.04435   0.00032   0.00015   0.00052   0.00067   2.04502
+    R7        2.04505   0.00001   0.00002   0.00001   0.00004   2.04509
+    R8        2.04895   0.00002   0.00006   0.00003   0.00008   2.04903
+    R9        2.04991   0.00000   0.00003  -0.00004  -0.00001   2.04990
+   R10        1.79998   0.00009  -0.00005   0.00022   0.00018   1.80016
+    A1        2.18364  -0.00012  -0.00003  -0.00032  -0.00036   2.18329
+    A2        1.96746   0.00005  -0.00002   0.00021   0.00019   1.96764
+    A3        2.13204   0.00007   0.00006   0.00011   0.00017   2.13222
+    A4        1.95721  -0.00013   0.00015  -0.00081  -0.00065   1.95656
+    A5        1.85909   0.00008   0.00013   0.00055   0.00067   1.85976
+    A6        1.90499  -0.00001  -0.00023   0.00005  -0.00017   1.90481
+    A7        1.92310  -0.00040   0.00055  -0.00011   0.00044   1.92354
+    A8        1.94589   0.00045  -0.00046   0.00019  -0.00027   1.94561
+    A9        1.86953  -0.00001  -0.00012   0.00018   0.00006   1.86958
+   A10        1.93348   0.00002   0.00012  -0.00002   0.00010   1.93358
+   A11        1.92264   0.00001   0.00003   0.00004   0.00007   1.92271
+   A12        1.93863  -0.00001  -0.00010   0.00001  -0.00009   1.93854
+   A13        1.89584  -0.00001  -0.00003  -0.00006  -0.00010   1.89574
+   A14        1.88663  -0.00001  -0.00001  -0.00002  -0.00002   1.88661
+   A15        1.88522   0.00000  -0.00002   0.00005   0.00003   1.88525
+   A16        1.88583  -0.00005   0.00015  -0.00039  -0.00025   1.88558
+    D1       -0.70788   0.00044   0.00038  -0.00001   0.00037  -0.70750
+    D2        1.39720  -0.00007   0.00122  -0.00026   0.00097   1.39816
+    D3       -2.87300  -0.00005   0.00104   0.00026   0.00130  -2.87170
+    D4        2.44346   0.00107  -0.00000   0.00000   0.00000   2.44346
+    D5       -1.73465   0.00056   0.00084  -0.00025   0.00060  -1.73406
+    D6        0.27834   0.00058   0.00066   0.00027   0.00093   0.27926
+    D7        3.11294  -0.00030   0.00003   0.00078   0.00081   3.11375
+    D8       -0.01924   0.00032  -0.00034   0.00079   0.00046  -0.01878
+    D9        0.98735  -0.00016   0.00043   0.00067   0.00110   0.98845
+   D10        3.08540  -0.00016   0.00049   0.00060   0.00109   3.08650
+   D11       -1.10968  -0.00016   0.00043   0.00069   0.00112  -1.10856
+   D12       -1.08025   0.00009  -0.00018   0.00056   0.00038  -1.07987
+   D13        1.01781   0.00009  -0.00012   0.00050   0.00037   1.01818
+   D14        3.10591   0.00009  -0.00018   0.00059   0.00040   3.10632
+   D15        3.12949   0.00008  -0.00009   0.00029   0.00020   3.12969
+   D16       -1.05563   0.00008  -0.00004   0.00022   0.00019  -1.05545
+   D17        1.03247   0.00008  -0.00010   0.00031   0.00022   1.03269
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000321     0.000450     YES
+ RMS     Force            0.000068     0.000300     YES
+ Maximum Displacement     0.002416     0.001800     NO
+ RMS     Displacement     0.000725     0.001200     YES
+ Predicted change in Energy=-3.108787D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.060969    0.258017   -0.007319
+      2          6           0       -1.423222    0.041876    0.158450
+      3          6           0       -2.238756    1.218122   -0.376306
+      4          8           0        0.578987    0.738125   -0.963210
+      5          8           0        0.762088   -0.161034    1.042814
+      6          1           0       -1.667354   -0.864324   -0.389672
+      7          1           0       -1.639682   -0.148652    1.201503
+      8          1           0       -2.005037    1.406341   -1.416082
+      9          1           0       -3.298930    1.006629   -0.292596
+     10          1           0       -2.031865    2.123200    0.184704
+     11          1           0        1.685303   -0.016599    0.857715
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508980   0.000000
+     3  C    2.519263   1.527944   0.000000
+     4  O    1.188517   2.398275   2.917966   0.000000
+     5  O    1.330395   2.366189   3.594584   2.205934   0.000000
+     6  H    2.095936   1.086848   2.159458   2.818304   2.906686
+     7  H    2.125757   1.082180   2.171736   3.224104   2.407038
+     8  H    2.751662   2.163198   1.082213   2.707173   4.019927
+     9  H    3.454089   2.156959   1.084300   3.944624   4.431549
+    10  H    2.809935   2.168650   1.084759   3.170597   3.709481
+    11  H    1.860688   3.186741   4.294832   2.260378   0.952601
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744932   0.000000
+     8  H    2.514651   3.066470   0.000000
+     9  H    2.484337   2.513983   1.759588   0.000000
+    10  H    3.063997   2.519722   1.754173   1.754993   0.000000
+    11  H    3.676265   3.345318   4.562184   5.216588   4.341546
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570220   -0.096724   -0.073930
+      2          6           0        0.724564    0.627518   -0.349664
+      3          6           0        1.926816   -0.091910    0.259949
+      4          8           0       -0.714463   -1.275928   -0.109205
+      5          8           0       -1.571924    0.731166    0.210919
+      6          1           0        0.826387    0.679274   -1.430493
+      7          1           0        0.646214    1.644468    0.011979
+      8          1           0        1.987650   -1.110761   -0.099811
+      9          1           0        2.843738    0.423499   -0.003325
+     10          1           0        1.856737   -0.120325    1.342069
+     11          1           0       -2.356588    0.208640    0.347736
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8289032           3.8420470           2.9993985
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7095989110 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000227    0.000046   -0.000122 Ang=  -0.03 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845243308     A.U. after    9 cycles
+            NFock=  9  Conv=0.49D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000118197    0.001187149    0.000298672
+      2        6           0.000078240    0.000244052    0.000927228
+      3        6          -0.000034490   -0.000424244   -0.000861838
+      4        8          -0.000019501   -0.000012397    0.000009195
+      5        8           0.000110350   -0.000980467   -0.000455364
+      6        1          -0.000013630    0.000002135   -0.000002310
+      7        1          -0.000004468   -0.000020370    0.000074127
+      8        1          -0.000001448    0.000003102    0.000006406
+      9        1           0.000001337    0.000002762    0.000001260
+     10        1           0.000005580    0.000002632   -0.000000929
+     11        1          -0.000003774   -0.000004355    0.000003554
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001187149 RMS     0.000371305
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001093239 RMS     0.000254119
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -3.50D-07 DEPred=-3.11D-07 R= 1.13D+00
+ Trust test= 1.13D+00 RLast= 3.33D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00286   0.02062   0.02247   0.05363   0.05729
+     Eigenvalues ---    0.06331   0.06650   0.09997   0.13144   0.15880
+     Eigenvalues ---    0.16936   0.17730   0.18680   0.22855   0.25036
+     Eigenvalues ---    0.30277   0.37781   0.39449   0.42681   0.45365
+     Eigenvalues ---    0.46654   0.47692   0.48285   0.52236   0.57320
+     Eigenvalues ---    1.109981000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-2.71714981D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.32233   -0.33793    0.01559
+ Iteration  1 RMS(Cart)=  0.00020283 RMS(Int)=  0.00000023
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000022
+ Iteration  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000003
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85156   0.00001  -0.00003   0.00007   0.00005   2.85160
+    R2        2.24597  -0.00002  -0.00003   0.00001  -0.00002   2.24595
+    R3        2.51408   0.00001  -0.00003   0.00003   0.00000   2.51409
+    R4        2.88740  -0.00001   0.00007  -0.00010  -0.00003   2.88737
+    R5        2.05384   0.00000  -0.00003   0.00002  -0.00001   2.05384
+    R6        2.04502   0.00008   0.00018   0.00002   0.00020   2.04523
+    R7        2.04509  -0.00001   0.00001  -0.00001  -0.00001   2.04508
+    R8        2.04903  -0.00000   0.00001  -0.00001   0.00001   2.04904
+    R9        2.04990   0.00000  -0.00001   0.00003   0.00002   2.04991
+   R10        1.80016  -0.00001   0.00007  -0.00008  -0.00001   1.80014
+    A1        2.18329  -0.00002  -0.00011  -0.00000  -0.00011   2.18318
+    A2        1.96764   0.00002   0.00007   0.00003   0.00009   1.96774
+    A3        2.13222  -0.00000   0.00004  -0.00002   0.00002   2.13223
+    A4        1.95656  -0.00001  -0.00025   0.00018  -0.00007   1.95649
+    A5        1.85976   0.00003   0.00019  -0.00006   0.00012   1.85988
+    A6        1.90481  -0.00003   0.00000  -0.00007  -0.00007   1.90474
+    A7        1.92354  -0.00044   0.00000  -0.00004  -0.00004   1.92350
+    A8        1.94561   0.00043   0.00003   0.00006   0.00009   1.94571
+    A9        1.86958   0.00000   0.00005  -0.00008  -0.00003   1.86955
+   A10        1.93358   0.00000   0.00000   0.00001   0.00001   1.93359
+   A11        1.92271   0.00000   0.00001   0.00003   0.00004   1.92276
+   A12        1.93854  -0.00000  -0.00000  -0.00001  -0.00002   1.93852
+   A13        1.89574  -0.00000  -0.00002   0.00003   0.00001   1.89575
+   A14        1.88661  -0.00000  -0.00001  -0.00004  -0.00004   1.88657
+   A15        1.88525   0.00000   0.00001  -0.00002  -0.00000   1.88525
+   A16        1.88558   0.00001  -0.00012   0.00016   0.00004   1.88562
+    D1       -0.70750   0.00045   0.00002  -0.00009  -0.00007  -0.70757
+    D2        1.39816  -0.00008  -0.00000  -0.00008  -0.00008   1.39809
+    D3       -2.87170  -0.00008   0.00015  -0.00024  -0.00009  -2.87179
+    D4        2.44346   0.00109   0.00000   0.00000   0.00000   2.44346
+    D5       -1.73406   0.00057  -0.00002   0.00002  -0.00001  -1.73406
+    D6        0.27926   0.00057   0.00013  -0.00015  -0.00002   0.27925
+    D7        3.11375  -0.00031   0.00025  -0.00036  -0.00011   3.11364
+    D8       -0.01878   0.00031   0.00023  -0.00028  -0.00004  -0.01882
+    D9        0.98845  -0.00018   0.00024   0.00019   0.00044   0.98889
+   D10        3.08650  -0.00018   0.00023   0.00026   0.00048   3.08698
+   D11       -1.10856  -0.00018   0.00025   0.00025   0.00050  -1.10806
+   D12       -1.07987   0.00008   0.00017   0.00018   0.00035  -1.07951
+   D13        1.01818   0.00009   0.00015   0.00025   0.00040   1.01858
+   D14        3.10632   0.00009   0.00018   0.00024   0.00041   3.10673
+   D15        3.12969   0.00009   0.00009   0.00027   0.00036   3.13005
+   D16       -1.05545   0.00010   0.00007   0.00034   0.00041  -1.05504
+   D17        1.03269   0.00010   0.00010   0.00033   0.00042   1.03311
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000076     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000626     0.001800     YES
+ RMS     Displacement     0.000203     0.001200     YES
+ Predicted change in Energy=-1.918659D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.509          -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3304         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5279         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0868         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0822         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0822         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0843         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0848         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.0931         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.7377         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1669         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.1024         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.5565         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              109.1376         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.2106         -DE/DX =   -0.0004              !
+ ! A8    A(3,2,7)              111.4755         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              107.1193         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.786          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1633         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0699         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.6179         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.0949         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0169         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0357         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -40.537          -DE/DX =    0.0004              !
+ ! D2    D(4,1,2,6)             80.1089         -DE/DX =   -0.0001              !
+ ! D3    D(4,1,2,7)           -164.5363         -DE/DX =   -0.0001              !
+ ! D4    D(5,1,2,3)            140.0            -DE/DX =    0.0011              !
+ ! D5    D(5,1,2,6)            -99.3541         -DE/DX =    0.0006              !
+ ! D6    D(5,1,2,7)             16.0007         -DE/DX =    0.0006              !
+ ! D7    D(2,1,5,11)           178.4048         -DE/DX =   -0.0003              !
+ ! D8    D(4,1,5,11)            -1.0762         -DE/DX =    0.0003              !
+ ! D9    D(1,2,3,8)             56.6339         -DE/DX =   -0.0002              !
+ ! D10   D(1,2,3,9)            176.8432         -DE/DX =   -0.0002              !
+ ! D11   D(1,2,3,10)           -63.5156         -DE/DX =   -0.0002              !
+ ! D12   D(6,2,3,8)            -61.8717         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.3376         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           177.9788         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.3181         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.4726         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.1686         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02772152 RMS(Int)=  0.02007057
+ Iteration  2 RMS(Cart)=  0.00077358 RMS(Int)=  0.02006494
+ Iteration  3 RMS(Cart)=  0.00000273 RMS(Int)=  0.02006494
+ Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.02006494
+ Iteration  1 RMS(Cart)=  0.01566800 RMS(Int)=  0.01140693
+ Iteration  2 RMS(Cart)=  0.00888506 RMS(Int)=  0.01272960
+ Iteration  3 RMS(Cart)=  0.00504579 RMS(Int)=  0.01444497
+ Iteration  4 RMS(Cart)=  0.00286775 RMS(Int)=  0.01563244
+ Iteration  5 RMS(Cart)=  0.00163059 RMS(Int)=  0.01636054
+ Iteration  6 RMS(Cart)=  0.00092737 RMS(Int)=  0.01678933
+ Iteration  7 RMS(Cart)=  0.00052750 RMS(Int)=  0.01703760
+ Iteration  8 RMS(Cart)=  0.00030007 RMS(Int)=  0.01718018
+ Iteration  9 RMS(Cart)=  0.00017071 RMS(Int)=  0.01726171
+ Iteration 10 RMS(Cart)=  0.00009712 RMS(Int)=  0.01730823
+ Iteration 11 RMS(Cart)=  0.00005525 RMS(Int)=  0.01733474
+ Iteration 12 RMS(Cart)=  0.00003143 RMS(Int)=  0.01734984
+ Iteration 13 RMS(Cart)=  0.00001788 RMS(Int)=  0.01735843
+ Iteration 14 RMS(Cart)=  0.00001017 RMS(Int)=  0.01736332
+ Iteration 15 RMS(Cart)=  0.00000579 RMS(Int)=  0.01736610
+ Iteration 16 RMS(Cart)=  0.00000329 RMS(Int)=  0.01736768
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01736858
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01736910
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736939
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.062421    0.311390    0.034476
+      2          6           0       -1.418674    0.078345    0.205262
+      3          6           0       -2.250848    1.210937   -0.394625
+      4          8           0        0.570406    0.813037   -0.915736
+      5          8           0        0.782354   -0.230825    1.014006
+      6          1           0       -1.661136   -0.813177   -0.367193
+      7          1           0       -1.621098   -0.143792    1.245038
+      8          1           0       -1.993889    1.367280   -1.434262
+      9          1           0       -3.306889    0.973113   -0.331126
+     10          1           0       -2.083927    2.141572    0.137403
+     11          1           0        1.703780   -0.106181    0.806758
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509013   0.000000
+     3  C    2.518834   1.528118   0.000000
+     4  O    1.188529   2.398510   2.896438   0.000000
+     5  O    1.331083   2.365202   3.641872   2.204196   0.000000
+     6  H    2.096816   1.086878   2.108447   2.815182   2.866616
+     7  H    2.122943   1.082337   2.218191   3.222911   2.416099
+     8  H    2.738705   2.163392   1.082273   2.674259   4.031809
+     9  H    3.453084   2.157238   1.084350   3.924386   4.469984
+    10  H    2.822583   2.168888   1.084895   3.149538   3.822600
+    11  H    1.861410   3.185211   4.337880   2.257540   0.952635
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.746129   0.000000
+     8  H    2.450255   3.098541   0.000000
+     9  H    2.429122   2.563915   1.759614   0.000000
+    10  H    3.027195   2.581464   1.754356   1.755121   0.000000
+    11  H    3.633272   3.353851   4.567934   5.250377   4.455015
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564361   -0.097543   -0.025509
+      2          6           0        0.711378    0.668405   -0.276378
+      3          6           0        1.943197   -0.092356    0.212509
+      4          8           0       -0.680318   -1.277642   -0.106271
+      5          8           0       -1.610932    0.701160    0.170817
+      6          1           0        0.815385    0.754399   -1.354845
+      7          1           0        0.601207    1.671182    0.115735
+      8          1           0        1.983919   -1.080448   -0.227185
+      9          1           0        2.845796    0.444274   -0.057969
+     10          1           0        1.929825   -0.203957    1.291565
+     11          1           0       -2.387419    0.155365    0.252598
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0837715           3.8258508           2.9607313
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.6908232986 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.45D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999900   -0.012043   -0.000722   -0.007426 Ang=  -1.62 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522730.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844231857     A.U. after   12 cycles
+            NFock= 12  Conv=0.50D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001565584   -0.014161417   -0.007759726
+      2        6          -0.000098684    0.001394954   -0.007033437
+      3        6          -0.000976758    0.003624678    0.007343123
+      4        8          -0.000419982    0.005923746    0.002574746
+      5        8          -0.000849712    0.003298867    0.002315557
+      6        1           0.005011965   -0.004128616    0.003182419
+      7        1          -0.003951172    0.004048745   -0.000474806
+      8        1           0.000778140   -0.000952658    0.000663272
+      9        1          -0.000037432    0.000095227    0.000014511
+     10        1          -0.000803992    0.000872260   -0.000749962
+     11        1          -0.000217958   -0.000015785   -0.000075699
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014161417 RMS     0.004007648
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006959424 RMS     0.002417719
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00286   0.02077   0.02245   0.05313   0.05793
+     Eigenvalues ---    0.06328   0.06652   0.09996   0.13182   0.15872
+     Eigenvalues ---    0.16937   0.17712   0.18690   0.22800   0.25013
+     Eigenvalues ---    0.30242   0.37745   0.39436   0.42678   0.45364
+     Eigenvalues ---    0.46629   0.47675   0.48281   0.52236   0.57319
+     Eigenvalues ---    1.109971000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.55349553D-03 EMin= 2.85757169D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03535424 RMS(Int)=  0.00139595
+ Iteration  2 RMS(Cart)=  0.00123339 RMS(Int)=  0.00043162
+ Iteration  3 RMS(Cart)=  0.00000096 RMS(Int)=  0.00043162
+ Iteration  1 RMS(Cart)=  0.00000130 RMS(Int)=  0.00000095
+ Iteration  2 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000106
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85162  -0.00036   0.00000   0.00018   0.00018   2.85180
+    R2        2.24600   0.00026   0.00000  -0.00048  -0.00048   2.24551
+    R3        2.51538  -0.00027   0.00000   0.00018   0.00018   2.51556
+    R4        2.88772   0.00041   0.00000  -0.00450  -0.00450   2.88322
+    R5        2.05390   0.00059   0.00000   0.00190   0.00190   2.05580
+    R6        2.04532  -0.00055   0.00000   0.00162   0.00162   2.04694
+    R7        2.04520  -0.00059   0.00000  -0.00087  -0.00087   2.04433
+    R8        2.04913   0.00002   0.00000  -0.00022  -0.00022   2.04891
+    R9        2.05015   0.00026   0.00000  -0.00024  -0.00024   2.04991
+   R10        1.80022  -0.00020   0.00000  -0.00064  -0.00064   1.79958
+    A1        2.18360   0.00066   0.00000   0.00431   0.00328   2.18689
+    A2        1.96564  -0.00100   0.00000  -0.00054  -0.00157   1.96407
+    A3        2.12833   0.00087   0.00000   0.00456   0.00352   2.13186
+    A4        1.95585   0.00214   0.00000   0.00799   0.00723   1.96308
+    A5        1.86087  -0.00475   0.00000  -0.00765  -0.00875   1.85212
+    A6        1.90074   0.00303   0.00000   0.00349   0.00291   1.90365
+    A7        1.85428   0.00678   0.00000   0.06556   0.06570   1.91998
+    A8        2.01241  -0.00696   0.00000  -0.05569  -0.05536   1.95705
+    A9        1.87121  -0.00026   0.00000  -0.00978  -0.00886   1.86235
+   A10        1.93358  -0.00227   0.00000  -0.00020  -0.00020   1.93338
+   A11        1.92284   0.00012   0.00000   0.00026   0.00026   1.92309
+   A12        1.93851   0.00236   0.00000   0.00105   0.00105   1.93956
+   A13        1.89564   0.00070   0.00000   0.00109   0.00109   1.89673
+   A14        1.88665  -0.00010   0.00000  -0.00282  -0.00282   1.88383
+   A15        1.88521  -0.00080   0.00000   0.00060   0.00060   1.88581
+   A16        1.88573  -0.00020   0.00000   0.00047   0.00047   1.88620
+    D1       -0.63588  -0.00077   0.00000   0.08331   0.08333  -0.55255
+    D2        1.38599   0.00567   0.00000   0.16174   0.16161   1.54760
+    D3       -2.88341   0.00439   0.00000   0.14807   0.14820  -2.73521
+    D4        2.61799  -0.00613   0.00000   0.00000   0.00000   2.61800
+    D5       -1.64332   0.00032   0.00000   0.07843   0.07829  -1.56504
+    D6        0.37046  -0.00097   0.00000   0.06476   0.06487   0.43534
+    D7        3.06407   0.00253   0.00000   0.03333   0.03334   3.09741
+    D8        0.03070  -0.00262   0.00000  -0.04696  -0.04697  -0.01627
+    D9        0.95941  -0.00012   0.00000   0.02537   0.02551   0.98492
+   D10        3.05741  -0.00064   0.00000   0.02677   0.02692   3.08433
+   D11       -1.13763  -0.00005   0.00000   0.02836   0.02851  -1.10912
+   D12       -1.06645   0.00043   0.00000  -0.00857  -0.00915  -1.07561
+   D13        1.03155  -0.00008   0.00000  -0.00717  -0.00775   1.02380
+   D14        3.11970   0.00051   0.00000  -0.00558  -0.00616   3.11354
+   D15       -3.13637   0.00014   0.00000  -0.00920  -0.00877   3.13805
+   D16       -1.03837  -0.00038   0.00000  -0.00780  -0.00736  -1.04573
+   D17        1.04979   0.00021   0.00000  -0.00621  -0.00578   1.04401
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005236     0.000450     NO
+ RMS     Force            0.001978     0.000300     NO
+ Maximum Displacement     0.123358     0.001800     NO
+ RMS     Displacement     0.035370     0.001200     NO
+ Predicted change in Energy=-1.379417D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.064270    0.297404    0.020807
+      2          6           0       -1.418614    0.070587    0.185167
+      3          6           0       -2.250936    1.208328   -0.398486
+      4          8           0        0.574166    0.878316   -0.881713
+      5          8           0        0.777058   -0.261842    0.996106
+      6          1           0       -1.641532   -0.858486   -0.335042
+      7          1           0       -1.636775   -0.098935    1.232534
+      8          1           0       -2.013383    1.360939   -1.442802
+      9          1           0       -3.307608    0.981168   -0.312410
+     10          1           0       -2.063415    2.139042    0.126226
+     11          1           0        1.699270   -0.114821    0.809614
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509108   0.000000
+     3  C    2.523047   1.525734   0.000000
+     4  O    1.188273   2.400381   2.885067   0.000000
+     5  O    1.331177   2.364129   3.643492   2.206203   0.000000
+     6  H    2.091046   1.087882   2.155718   2.867864   2.824450
+     7  H    2.125776   1.083194   2.178613   3.211435   2.430849
+     8  H    2.754978   2.160797   1.081812   2.691311   4.045770
+     9  H    3.456606   2.155235   1.084235   3.924646   4.465622
+    10  H    2.815988   2.167429   1.084766   3.092282   3.819584
+    11  H    1.861551   3.185202   4.337552   2.261143   0.952297
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.741906   0.000000
+     8  H    2.508238   3.070910   0.000000
+     9  H    2.482065   2.518959   1.759838   0.000000
+    10  H    3.062014   2.532682   1.752084   1.755304   0.000000
+    11  H    3.608910   3.362783   4.586397   5.246804   4.439000
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568050   -0.097777   -0.050246
+      2          6           0        0.710634    0.675006   -0.262806
+      3          6           0        1.942505   -0.096803    0.200514
+      4          8           0       -0.671533   -1.280572   -0.098001
+      5          8           0       -1.613469    0.696380    0.169857
+      6          1           0        0.772663    0.868190   -1.331600
+      7          1           0        0.626440    1.639226    0.223507
+      8          1           0        2.003137   -1.056297   -0.295483
+      9          1           0        2.842113    0.466222   -0.021467
+     10          1           0        1.912873   -0.274966    1.270139
+     11          1           0       -2.387752    0.148605    0.255286
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0831589           3.8345114           2.9588248
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7044251225 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999954   -0.009515   -0.000323   -0.001166 Ang=  -1.10 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522744.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845661944     A.U. after   12 cycles
+            NFock= 12  Conv=0.77D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000063737   -0.000487872   -0.000193440
+      2        6           0.000631756   -0.000569502   -0.000200849
+      3        6          -0.000069087    0.000365976    0.000288159
+      4        8          -0.000007073    0.000694321    0.000405317
+      5        8          -0.000697623   -0.000439995   -0.000298269
+      6        1           0.000145840   -0.000202245    0.000710833
+      7        1          -0.000062646    0.000667274   -0.000309668
+      8        1          -0.000045690   -0.000010797   -0.000209018
+      9        1          -0.000094872   -0.000043830   -0.000063550
+     10        1          -0.000040202   -0.000083637   -0.000050013
+     11        1           0.000175858    0.000110309   -0.000079502
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000710833 RMS     0.000344419
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000618687 RMS     0.000255446
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.43D-03 DEPred=-1.38D-03 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 2.81D-01 DXNew= 2.7941D+00 8.4255D-01
+ Trust test= 1.04D+00 RLast= 2.81D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00286   0.01948   0.02243   0.05353   0.05768
+     Eigenvalues ---    0.06334   0.06643   0.10036   0.13191   0.15872
+     Eigenvalues ---    0.16936   0.17750   0.18754   0.22778   0.24978
+     Eigenvalues ---    0.30274   0.37743   0.39454   0.42689   0.45365
+     Eigenvalues ---    0.46649   0.47719   0.48285   0.52215   0.57317
+     Eigenvalues ---    1.110011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.21948492D-05 EMin= 2.85815156D-03
+ Quartic linear search produced a step of  0.14405.
+ Iteration  1 RMS(Cart)=  0.00794375 RMS(Int)=  0.00009885
+ Iteration  2 RMS(Cart)=  0.00005688 RMS(Int)=  0.00007811
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007811
+ Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000031
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85180  -0.00046   0.00003  -0.00104  -0.00101   2.85079
+    R2        2.24551   0.00003  -0.00007   0.00000  -0.00007   2.24544
+    R3        2.51556  -0.00042   0.00003  -0.00068  -0.00065   2.51491
+    R4        2.88322   0.00032  -0.00065   0.00155   0.00090   2.88412
+    R5        2.05580  -0.00020   0.00027  -0.00104  -0.00076   2.05504
+    R6        2.04694  -0.00039   0.00023  -0.00035  -0.00011   2.04683
+    R7        2.04433   0.00019  -0.00013   0.00065   0.00052   2.04485
+    R8        2.04891   0.00010  -0.00003   0.00024   0.00021   2.04912
+    R9        2.04991  -0.00010  -0.00004  -0.00072  -0.00076   2.04915
+   R10        1.79958   0.00020  -0.00009   0.00053   0.00043   1.80001
+    A1        2.18689   0.00035   0.00047   0.00213   0.00242   2.18931
+    A2        1.96407  -0.00059  -0.00023  -0.00232  -0.00272   1.96135
+    A3        2.13186   0.00025   0.00051   0.00024   0.00057   2.13243
+    A4        1.96308   0.00022   0.00104  -0.00034   0.00054   1.96362
+    A5        1.85212  -0.00008  -0.00126   0.00755   0.00609   1.85820
+    A6        1.90365  -0.00003   0.00042  -0.00507  -0.00477   1.89888
+    A7        1.91998   0.00021   0.00947   0.00043   0.00989   1.92987
+    A8        1.95705  -0.00031  -0.00797  -0.00182  -0.00976   1.94729
+    A9        1.86235  -0.00002  -0.00128  -0.00025  -0.00135   1.86100
+   A10        1.93338   0.00003  -0.00003   0.00228   0.00225   1.93563
+   A11        1.92309  -0.00001   0.00004  -0.00057  -0.00053   1.92256
+   A12        1.93956   0.00004   0.00015  -0.00189  -0.00174   1.93781
+   A13        1.89673  -0.00007   0.00016  -0.00116  -0.00100   1.89573
+   A14        1.88383   0.00000  -0.00041   0.00063   0.00022   1.88406
+   A15        1.88581   0.00000   0.00009   0.00071   0.00079   1.88660
+   A16        1.88620  -0.00014   0.00007  -0.00048  -0.00042   1.88578
+    D1       -0.55255   0.00028   0.01200   0.00178   0.01379  -0.53876
+    D2        1.54760   0.00062   0.02328   0.00700   0.03028   1.57788
+    D3       -2.73521   0.00054   0.02135   0.00817   0.02953  -2.70568
+    D4        2.61800   0.00016   0.00000   0.00000  -0.00000   2.61800
+    D5       -1.56504   0.00049   0.01128   0.00522   0.01648  -1.54855
+    D6        0.43534   0.00042   0.00935   0.00639   0.01574   0.45108
+    D7        3.09741   0.00010   0.00480   0.00336   0.00816   3.10557
+    D8       -0.01627  -0.00002  -0.00677   0.00161  -0.00515  -0.02143
+    D9        0.98492   0.00014   0.00368   0.00551   0.00921   0.99413
+   D10        3.08433   0.00007   0.00388   0.00516   0.00906   3.09339
+   D11       -1.10912   0.00009   0.00411   0.00445   0.00858  -1.10054
+   D12       -1.07561  -0.00004  -0.00132  -0.00403  -0.00545  -1.08106
+   D13        1.02380  -0.00011  -0.00112  -0.00437  -0.00559   1.01821
+   D14        3.11354  -0.00009  -0.00089  -0.00508  -0.00607   3.10746
+   D15        3.13805   0.00003  -0.00126  -0.00284  -0.00402   3.13403
+   D16       -1.04573  -0.00004  -0.00106  -0.00318  -0.00417  -1.04989
+   D17        1.04401  -0.00002  -0.00083  -0.00389  -0.00464   1.03937
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000629     0.000450     NO
+ RMS     Force            0.000256     0.000300     YES
+ Maximum Displacement     0.025171     0.001800     NO
+ RMS     Displacement     0.007946     0.001200     NO
+ Predicted change in Energy=-3.347111D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.064925    0.295754    0.017594
+      2          6           0       -1.417484    0.067639    0.179498
+      3          6           0       -2.250713    1.207456   -0.400037
+      4          8           0        0.576999    0.891636   -0.873817
+      5          8           0        0.773794   -0.268417    0.992441
+      6          1           0       -1.642836   -0.867101   -0.328527
+      7          1           0       -1.633763   -0.090058    1.229037
+      8          1           0       -2.020770    1.360555   -1.446268
+      9          1           0       -3.307395    0.982495   -0.307157
+     10          1           0       -2.056866    2.136697    0.124158
+     11          1           0        1.696609   -0.114957    0.813078
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508571   0.000000
+     3  C    2.523450   1.526209   0.000000
+     4  O    1.188237   2.401334   2.884470   0.000000
+     5  O    1.330831   2.361252   3.642093   2.206211   0.000000
+     6  H    2.094870   1.087479   2.162964   2.884122   2.818418
+     7  H    2.121789   1.083133   2.172108   3.205181   2.425721
+     8  H    2.761669   2.163030   1.082087   2.701108   4.050980
+     9  H    3.456822   2.155356   1.084348   3.926560   4.462044
+    10  H    2.811125   2.166304   1.084364   3.079509   3.814594
+    11  H    1.861148   3.183134   4.336102   2.261055   0.952527
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740656   0.000000
+     8  H    2.520839   3.067786   0.000000
+     9  H    2.488417   2.512232   1.759519   0.000000
+    10  H    3.065803   2.521550   1.752123   1.755573   0.000000
+    11  H    3.608444   3.356340   4.593548   5.243985   4.430929
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568440   -0.098457   -0.054747
+      2          6           0        0.709693    0.675893   -0.261012
+      3          6           0        1.942285   -0.098070    0.198349
+      4          8           0       -0.671666   -1.281460   -0.096632
+      5          8           0       -1.611944    0.696564    0.169200
+      6          1           0        0.769808    0.893881   -1.324722
+      7          1           0        0.626021    1.629120    0.246466
+      8          1           0        2.011171   -1.051100   -0.309490
+      9          1           0        2.840770    0.471647   -0.011309
+     10          1           0        1.906236   -0.289673    1.265042
+     11          1           0       -2.386356    0.149097    0.257933
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0753301           3.8386863           2.9594395
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7239704287 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999998   -0.001994    0.000041   -0.000038 Ang=  -0.23 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845696979     A.U. after   11 cycles
+            NFock= 11  Conv=0.50D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000220367    0.000987987    0.000462897
+      2        6           0.000045256    0.000303686    0.000961591
+      3        6           0.000008527   -0.000601226   -0.000807882
+      4        8          -0.000022110    0.000048944    0.000022561
+      5        8           0.000199046   -0.000938533   -0.000539293
+      6        1          -0.000066048    0.000080712    0.000047840
+      7        1           0.000112588    0.000022657   -0.000141262
+      8        1           0.000003783    0.000002057   -0.000068683
+      9        1          -0.000037452    0.000014903   -0.000005395
+     10        1          -0.000003172    0.000083517    0.000036634
+     11        1          -0.000020051   -0.000004704    0.000030993
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000987987 RMS     0.000371288
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001107665 RMS     0.000262222
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.50D-05 DEPred=-3.35D-05 R= 1.05D+00
+ TightC=F SS=  1.41D+00  RLast= 5.72D-02 DXNew= 2.7941D+00 1.7149D-01
+ Trust test= 1.05D+00 RLast= 5.72D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.01816   0.02242   0.05360   0.05758
+     Eigenvalues ---    0.06326   0.06647   0.10040   0.13431   0.15910
+     Eigenvalues ---    0.16936   0.17750   0.18775   0.22710   0.25130
+     Eigenvalues ---    0.30285   0.37768   0.39462   0.42668   0.45430
+     Eigenvalues ---    0.46674   0.47611   0.48297   0.52422   0.57325
+     Eigenvalues ---    1.110011000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.05232251D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.05293   -0.05293
+ Iteration  1 RMS(Cart)=  0.00074858 RMS(Int)=  0.00000109
+ Iteration  2 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000100
+ Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000020
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85079  -0.00005  -0.00005  -0.00011  -0.00016   2.85063
+    R2        2.24544  -0.00000  -0.00000   0.00001   0.00001   2.24545
+    R3        2.51491   0.00012  -0.00003   0.00026   0.00023   2.51514
+    R4        2.88412  -0.00004   0.00005  -0.00016  -0.00011   2.88401
+    R5        2.05504  -0.00008  -0.00004  -0.00018  -0.00022   2.05481
+    R6        2.04683  -0.00016  -0.00001  -0.00027  -0.00027   2.04655
+    R7        2.04485   0.00007   0.00003   0.00013   0.00016   2.04501
+    R8        2.04912   0.00003   0.00001   0.00006   0.00007   2.04919
+    R9        2.04915   0.00009  -0.00004   0.00021   0.00017   2.04932
+   R10        1.80001  -0.00003   0.00002  -0.00009  -0.00007   1.79995
+    A1        2.18931  -0.00005   0.00013  -0.00020  -0.00007   2.18924
+    A2        1.96135   0.00006  -0.00014   0.00026   0.00012   1.96146
+    A3        2.13243  -0.00001   0.00003  -0.00006  -0.00003   2.13240
+    A4        1.96362   0.00006   0.00003   0.00015   0.00018   1.96380
+    A5        1.85820   0.00008   0.00032   0.00052   0.00084   1.85904
+    A6        1.89888  -0.00012  -0.00025  -0.00063  -0.00089   1.89799
+    A7        1.92987  -0.00051   0.00052  -0.00061  -0.00009   1.92979
+    A8        1.94729   0.00047  -0.00052   0.00058   0.00006   1.94735
+    A9        1.86100   0.00001  -0.00007  -0.00002  -0.00009   1.86091
+   A10        1.93563  -0.00001   0.00012  -0.00016  -0.00004   1.93559
+   A11        1.92256   0.00003  -0.00003   0.00015   0.00012   1.92268
+   A12        1.93781   0.00002  -0.00009   0.00029   0.00020   1.93801
+   A13        1.89573  -0.00002  -0.00005  -0.00008  -0.00014   1.89560
+   A14        1.88406  -0.00000   0.00001  -0.00004  -0.00003   1.88403
+   A15        1.88660  -0.00003   0.00004  -0.00017  -0.00013   1.88647
+   A16        1.88578   0.00004  -0.00002   0.00019   0.00017   1.88595
+    D1       -0.53876   0.00050   0.00073   0.00039   0.00112  -0.53764
+    D2        1.57788  -0.00005   0.00160   0.00008   0.00168   1.57956
+    D3       -2.70568  -0.00006   0.00156   0.00001   0.00157  -2.70411
+    D4        2.61800   0.00111  -0.00000   0.00000  -0.00000   2.61799
+    D5       -1.54855   0.00056   0.00087  -0.00032   0.00056  -1.54800
+    D6        0.45108   0.00055   0.00083  -0.00038   0.00045   0.45152
+    D7        3.10557  -0.00028   0.00043   0.00064   0.00107   3.10664
+    D8       -0.02143   0.00030  -0.00027   0.00026  -0.00001  -0.02144
+    D9        0.99413  -0.00014   0.00049   0.00083   0.00132   0.99545
+   D10        3.09339  -0.00015   0.00048   0.00072   0.00120   3.09459
+   D11       -1.10054  -0.00015   0.00045   0.00080   0.00125  -1.09929
+   D12       -1.08106   0.00007  -0.00029   0.00049   0.00020  -1.08086
+   D13        1.01821   0.00006  -0.00030   0.00038   0.00008   1.01829
+   D14        3.10746   0.00006  -0.00032   0.00045   0.00013   3.10759
+   D15        3.13403   0.00009  -0.00021   0.00054   0.00033   3.13436
+   D16       -1.04989   0.00008  -0.00022   0.00044   0.00022  -1.04968
+   D17        1.03937   0.00009  -0.00025   0.00051   0.00026   1.03963
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000163     0.000450     YES
+ RMS     Force            0.000052     0.000300     YES
+ Maximum Displacement     0.001950     0.001800     NO
+ RMS     Displacement     0.000749     0.001200     YES
+ Predicted change in Energy=-3.000067D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.064934    0.295543    0.017513
+      2          6           0       -1.417430    0.067446    0.179062
+      3          6           0       -2.250702    1.207339   -0.400107
+      4          8           0        0.577038    0.892667   -0.873053
+      5          8           0        0.773801   -0.269014    0.992305
+      6          1           0       -1.643488   -0.867199   -0.328570
+      7          1           0       -1.633004   -0.090046    1.228628
+      8          1           0       -2.021585    1.359964   -1.446676
+      9          1           0       -3.307452    0.982875   -0.306367
+     10          1           0       -2.056205    2.136854    0.123550
+     11          1           0        1.696593   -0.114730    0.813716
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508486   0.000000
+     3  C    2.523479   1.526150   0.000000
+     4  O    1.188241   2.401216   2.884234   0.000000
+     5  O    1.330953   2.361369   3.642259   2.206305   0.000000
+     6  H    2.095340   1.087361   2.162761   2.885191   2.818834
+     7  H    2.120960   1.082989   2.171989   3.204227   2.424992
+     8  H    2.762319   2.163014   1.082173   2.701897   4.051713
+     9  H    3.456923   2.155420   1.084386   3.926644   4.462108
+    10  H    2.810854   2.166463   1.084455   3.078179   3.814691
+    11  H    1.861336   3.183255   4.336170   2.261293   0.952492
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740386   0.000000
+     8  H    2.520590   3.067699   0.000000
+     9  H    2.488382   2.512200   1.759533   0.000000
+    10  H    3.065792   2.521781   1.752246   1.755595   0.000000
+    11  H    3.609317   3.355439   4.594447   5.244024   4.430513
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568449   -0.098455   -0.055125
+      2          6           0        0.709630    0.675971   -0.260815
+      3          6           0        1.942277   -0.097959    0.198256
+      4          8           0       -0.671363   -1.281506   -0.096552
+      5          8           0       -1.612186    0.696389    0.169091
+      6          1           0        0.770393    0.895385   -1.324074
+      7          1           0        0.625170    1.628400    0.247722
+      8          1           0        2.012058   -1.050235   -0.311057
+      9          1           0        2.840703    0.472467   -0.009920
+     10          1           0        1.905765   -0.291281    1.264716
+     11          1           0       -2.386444    0.148860    0.258406
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0760614           3.8385827           2.9593463
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7230577931 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000162    0.000030   -0.000065 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845697317     A.U. after    9 cycles
+            NFock=  9  Conv=0.46D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000110759    0.001093694    0.000459480
+      2        6           0.000050157    0.000312319    0.001038506
+      3        6          -0.000001092   -0.000498202   -0.000866860
+      4        8          -0.000001519   -0.000003918    0.000017116
+      5        8           0.000077529   -0.000940792   -0.000602182
+      6        1          -0.000025749    0.000012643   -0.000000222
+      7        1           0.000016050    0.000001275   -0.000039132
+      8        1          -0.000002109    0.000004343   -0.000011415
+      9        1          -0.000006519   -0.000002870   -0.000000127
+     10        1           0.000001757    0.000019058    0.000007391
+     11        1           0.000002254    0.000002451   -0.000002555
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001093694 RMS     0.000383566
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001132291 RMS     0.000263047
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -3.37D-07 DEPred=-3.00D-07 R= 1.12D+00
+ Trust test= 1.12D+00 RLast= 3.90D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00285   0.01812   0.02238   0.05344   0.05738
+     Eigenvalues ---    0.06313   0.06640   0.10033   0.12235   0.15730
+     Eigenvalues ---    0.16962   0.17742   0.18723   0.22975   0.25417
+     Eigenvalues ---    0.30338   0.37811   0.39540   0.42205   0.44693
+     Eigenvalues ---    0.46785   0.46872   0.48232   0.52654   0.57312
+     Eigenvalues ---    1.110981000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-2.21197503D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.17747   -0.18245    0.00498
+ Iteration  1 RMS(Cart)=  0.00013298 RMS(Int)=  0.00000016
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000016
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85063   0.00000  -0.00002   0.00004   0.00001   2.85064
+    R2        2.24545  -0.00002   0.00000  -0.00001  -0.00001   2.24544
+    R3        2.51514  -0.00000   0.00004  -0.00004   0.00000   2.51514
+    R4        2.88401  -0.00002  -0.00002  -0.00002  -0.00004   2.88397
+    R5        2.05481  -0.00001  -0.00004   0.00001  -0.00002   2.05479
+    R6        2.04655  -0.00004  -0.00005  -0.00006  -0.00010   2.04645
+    R7        2.04501   0.00001   0.00003   0.00000   0.00003   2.04504
+    R8        2.04919   0.00001   0.00001   0.00000   0.00002   2.04921
+    R9        2.04932   0.00002   0.00003   0.00001   0.00005   2.04937
+   R10        1.79995   0.00000  -0.00001   0.00002   0.00001   1.79996
+    A1        2.18924   0.00001  -0.00002   0.00006   0.00004   2.18927
+    A2        1.96146  -0.00000   0.00003  -0.00003  -0.00000   1.96146
+    A3        2.13240  -0.00001  -0.00001  -0.00003  -0.00003   2.13237
+    A4        1.96380  -0.00001   0.00003  -0.00008  -0.00005   1.96375
+    A5        1.85904   0.00004   0.00012   0.00013   0.00025   1.85929
+    A6        1.89799  -0.00003  -0.00013   0.00006  -0.00008   1.89791
+    A7        1.92979  -0.00046  -0.00006  -0.00010  -0.00017   1.92962
+    A8        1.94735   0.00045   0.00006   0.00001   0.00007   1.94742
+    A9        1.86091   0.00000  -0.00001  -0.00001  -0.00001   1.86089
+   A10        1.93559   0.00001  -0.00002   0.00005   0.00003   1.93562
+   A11        1.92268  -0.00000   0.00002  -0.00005  -0.00002   1.92266
+   A12        1.93801   0.00000   0.00004   0.00002   0.00006   1.93808
+   A13        1.89560  -0.00000  -0.00002  -0.00002  -0.00003   1.89556
+   A14        1.88403  -0.00000  -0.00001  -0.00002  -0.00003   1.88400
+   A15        1.88647  -0.00000  -0.00003   0.00001  -0.00001   1.88646
+   A16        1.88595  -0.00001   0.00003  -0.00007  -0.00004   1.88591
+    D1       -0.53764   0.00047   0.00013   0.00004   0.00017  -0.53746
+    D2        1.57956  -0.00008   0.00015  -0.00004   0.00010   1.57966
+    D3       -2.70411  -0.00007   0.00013   0.00004   0.00018  -2.70393
+    D4        2.61799   0.00113  -0.00000   0.00000  -0.00000   2.61799
+    D5       -1.54800   0.00058   0.00002  -0.00008  -0.00007  -1.54807
+    D6        0.45152   0.00059   0.00000   0.00000   0.00000   0.45153
+    D7        3.10664  -0.00032   0.00015  -0.00001   0.00014   3.10679
+    D8       -0.02144   0.00032   0.00002  -0.00005  -0.00002  -0.02146
+    D9        0.99545  -0.00019   0.00019   0.00001   0.00020   0.99564
+   D10        3.09459  -0.00019   0.00017  -0.00001   0.00016   3.09475
+   D11       -1.09929  -0.00019   0.00018  -0.00001   0.00017  -1.09912
+   D12       -1.08086   0.00009   0.00006  -0.00004   0.00003  -1.08083
+   D13        1.01829   0.00009   0.00004  -0.00005  -0.00001   1.01828
+   D14        3.10759   0.00009   0.00005  -0.00006  -0.00000   3.10759
+   D15        3.13436   0.00010   0.00008   0.00003   0.00011   3.13447
+   D16       -1.04968   0.00010   0.00006   0.00001   0.00007  -1.04960
+   D17        1.03963   0.00010   0.00007   0.00001   0.00008   1.03971
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000041     0.000450     YES
+ RMS     Force            0.000011     0.000300     YES
+ Maximum Displacement     0.000474     0.001800     YES
+ RMS     Displacement     0.000133     0.001200     YES
+ Predicted change in Energy=-1.291899D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5085         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1882         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.331          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5261         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0874         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.083          -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0822         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0845         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.434          -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.3835         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1775         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.5172         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              106.5153         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.7467         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.5687         -DE/DX =   -0.0005              !
+ ! A8    A(3,2,7)              111.5751         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              106.6221         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              110.901          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1616         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.04           -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.6096         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9467         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0869         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.057          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -30.8042         -DE/DX =    0.0005              !
+ ! D2    D(4,1,2,6)             90.5019         -DE/DX =   -0.0001              !
+ ! D3    D(4,1,2,7)           -154.9339         -DE/DX =   -0.0001              !
+ ! D4    D(5,1,2,3)            150.0001         -DE/DX =    0.0011              !
+ ! D5    D(5,1,2,6)            -88.6938         -DE/DX =    0.0006              !
+ ! D6    D(5,1,2,7)             25.8704         -DE/DX =    0.0006              !
+ ! D7    D(2,1,5,11)           177.9976         -DE/DX =   -0.0003              !
+ ! D8    D(4,1,5,11)            -1.2282         -DE/DX =    0.0003              !
+ ! D9    D(1,2,3,8)             57.0349         -DE/DX =   -0.0002              !
+ ! D10   D(1,2,3,9)            177.3071         -DE/DX =   -0.0002              !
+ ! D11   D(1,2,3,10)           -62.9846         -DE/DX =   -0.0002              !
+ ! D12   D(6,2,3,8)            -61.9286         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.3436         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           178.052          -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)            179.5858         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -60.142          -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            59.5664         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02762072 RMS(Int)=  0.02007190
+ Iteration  2 RMS(Cart)=  0.00079034 RMS(Int)=  0.02006623
+ Iteration  3 RMS(Cart)=  0.00000279 RMS(Int)=  0.02006623
+ Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.02006623
+ Iteration  1 RMS(Cart)=  0.01563183 RMS(Int)=  0.01140912
+ Iteration  2 RMS(Cart)=  0.00887294 RMS(Int)=  0.01273177
+ Iteration  3 RMS(Cart)=  0.00504185 RMS(Int)=  0.01444761
+ Iteration  4 RMS(Cart)=  0.00286654 RMS(Int)=  0.01563558
+ Iteration  5 RMS(Cart)=  0.00163028 RMS(Int)=  0.01636404
+ Iteration  6 RMS(Cart)=  0.00092734 RMS(Int)=  0.01679308
+ Iteration  7 RMS(Cart)=  0.00052754 RMS(Int)=  0.01704151
+ Iteration  8 RMS(Cart)=  0.00030013 RMS(Int)=  0.01718419
+ Iteration  9 RMS(Cart)=  0.00017075 RMS(Int)=  0.01726578
+ Iteration 10 RMS(Cart)=  0.00009715 RMS(Int)=  0.01731234
+ Iteration 11 RMS(Cart)=  0.00005527 RMS(Int)=  0.01733887
+ Iteration 12 RMS(Cart)=  0.00003145 RMS(Int)=  0.01735398
+ Iteration 13 RMS(Cart)=  0.00001789 RMS(Int)=  0.01736258
+ Iteration 14 RMS(Cart)=  0.00001018 RMS(Int)=  0.01736748
+ Iteration 15 RMS(Cart)=  0.00000579 RMS(Int)=  0.01737026
+ Iteration 16 RMS(Cart)=  0.00000329 RMS(Int)=  0.01737185
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01737275
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01737326
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01737356
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.065621    0.346160    0.064996
+      2          6           0       -1.414375    0.103825    0.227648
+      3          6           0       -2.259224    1.199053   -0.417608
+      4          8           0        0.570458    0.962498   -0.816602
+      5          8           0        0.788495   -0.332648    0.953786
+      6          1           0       -1.638836   -0.816932   -0.305479
+      7          1           0       -1.619097   -0.084529    1.274287
+      8          1           0       -2.002559    1.319804   -1.462037
+      9          1           0       -3.312189    0.949529   -0.346767
+     10          1           0       -2.105055    2.152009    0.076836
+     11          1           0        1.709259   -0.197070    0.750940
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508499   0.000000
+     3  C    2.522941   1.526318   0.000000
+     4  O    1.188254   2.401528   2.867447   0.000000
+     5  O    1.331644   2.360174   3.676332   2.204364   0.000000
+     6  H    2.096475   1.087383   2.112262   2.882464   2.777087
+     7  H    2.118054   1.082978   2.218074   3.203472   2.441471
+     8  H    2.749032   2.163238   1.082262   2.676690   4.044352
+     9  H    3.455893   2.155659   1.084443   3.910992   4.488989
+    10  H    2.823662   2.166758   1.084605   3.061297   3.913464
+    11  H    1.862033   3.181425   4.366179   2.258020   0.952542
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.741397   0.000000
+     8  H    2.456738   3.099462   0.000000
+     9  H    2.433557   2.561962   1.759563   0.000000
+    10  H    3.029544   2.583050   1.752484   1.755725   0.000000
+    11  H    3.565107   3.371129   4.579931   5.266364   4.530076
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564101   -0.099358   -0.004690
+      2          6           0        0.699501    0.703895   -0.188160
+      3          6           0        1.954167   -0.097310    0.148784
+      4          8           0       -0.646694   -1.282102   -0.083697
+      5          8           0       -1.640030    0.674989    0.121966
+      6          1           0        0.761309    0.948474   -1.245876
+      7          1           0        0.591025    1.641705    0.342487
+      8          1           0        1.994125   -1.012592   -0.427371
+      9          1           0        2.840974    0.487594   -0.069107
+     10          1           0        1.975976   -0.362913    1.200139
+     11          1           0       -2.407017    0.111278    0.157977
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2838441           3.8280752           2.9313530
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7272390283 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.56D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999952   -0.008157   -0.000828   -0.005301 Ang=  -1.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522717.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844648681     A.U. after   12 cycles
+            NFock= 12  Conv=0.54D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001361206   -0.013244739   -0.009685720
+      2        6           0.000059890    0.000429185   -0.006501086
+      3        6          -0.000871786    0.004058345    0.007324234
+      4        8          -0.000428954    0.005524857    0.003300280
+      5        8          -0.000726202    0.003025498    0.002928115
+      6        1           0.005059354   -0.003724046    0.003318095
+      7        1          -0.004163104    0.003877763   -0.000570705
+      8        1           0.000777464   -0.000936710    0.000661648
+      9        1          -0.000020751    0.000056547    0.000040539
+     10        1          -0.000813885    0.000844298   -0.000804634
+     11        1          -0.000233232    0.000089003   -0.000010765
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013244739 RMS     0.004013047
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006966877 RMS     0.002437710
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01817   0.02239   0.05290   0.05800
+     Eigenvalues ---    0.06311   0.06643   0.09997   0.12289   0.15720
+     Eigenvalues ---    0.16960   0.17727   0.18733   0.22941   0.25371
+     Eigenvalues ---    0.30302   0.37777   0.39522   0.42201   0.44692
+     Eigenvalues ---    0.46782   0.46843   0.48219   0.52651   0.57312
+     Eigenvalues ---    1.110961000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59109971D-03 EMin= 2.85383674D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03723277 RMS(Int)=  0.00157939
+ Iteration  2 RMS(Cart)=  0.00139555 RMS(Int)=  0.00046711
+ Iteration  3 RMS(Cart)=  0.00000121 RMS(Int)=  0.00046711
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00046711
+ Iteration  1 RMS(Cart)=  0.00000412 RMS(Int)=  0.00000300
+ Iteration  2 RMS(Cart)=  0.00000234 RMS(Int)=  0.00000335
+ Iteration  3 RMS(Cart)=  0.00000133 RMS(Int)=  0.00000380
+ Iteration  4 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000411
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85065  -0.00039   0.00000  -0.00050  -0.00050   2.85015
+    R2        2.24547   0.00023   0.00000  -0.00078  -0.00078   2.24470
+    R3        2.51644  -0.00016   0.00000  -0.00008  -0.00008   2.51636
+    R4        2.88432   0.00035   0.00000  -0.00427  -0.00427   2.88005
+    R5        2.05486   0.00048   0.00000   0.00106   0.00106   2.05591
+    R6        2.04653  -0.00044   0.00000  -0.00059  -0.00059   2.04594
+    R7        2.04518  -0.00056   0.00000  -0.00006  -0.00006   2.04511
+    R8        2.04930   0.00001   0.00000   0.00022   0.00022   2.04952
+    R9        2.04961   0.00026   0.00000   0.00018   0.00018   2.04979
+   R10        1.80004  -0.00021   0.00000  -0.00024  -0.00024   1.79980
+    A1        2.18971   0.00050   0.00000   0.00579   0.00461   2.19432
+    A2        1.95922  -0.00089   0.00000  -0.00143  -0.00261   1.95661
+    A3        2.12818   0.00097   0.00000   0.00493   0.00375   2.13192
+    A4        1.96298   0.00174   0.00000   0.00593   0.00510   1.96808
+    A5        1.86052  -0.00472   0.00000  -0.00412  -0.00520   1.85533
+    A6        1.89400   0.00331   0.00000   0.00319   0.00248   1.89648
+    A7        1.86093   0.00687   0.00000   0.06480   0.06492   1.92585
+    A8        2.01389  -0.00697   0.00000  -0.05708  -0.05678   1.95710
+    A9        1.86245  -0.00029   0.00000  -0.00860  -0.00764   1.85481
+   A10        1.93560  -0.00227   0.00000   0.00048   0.00048   1.93608
+   A11        1.92275   0.00004   0.00000  -0.00070  -0.00070   1.92205
+   A12        1.93806   0.00240   0.00000   0.00218   0.00218   1.94024
+   A13        1.89546   0.00072   0.00000  -0.00009  -0.00009   1.89537
+   A14        1.88409  -0.00011   0.00000  -0.00269  -0.00269   1.88140
+   A15        1.88641  -0.00078   0.00000   0.00076   0.00076   1.88717
+   A16        1.88604  -0.00022   0.00000  -0.00060  -0.00060   1.88543
+    D1       -0.46599  -0.00080   0.00000   0.08935   0.08936  -0.37663
+    D2        1.56748   0.00557   0.00000   0.16839   0.16829   1.73577
+    D3       -2.71555   0.00445   0.00000   0.15787   0.15801  -2.55754
+    D4        2.79252  -0.00635   0.00000   0.00000  -0.00000   2.79252
+    D5       -1.45719   0.00002   0.00000   0.07904   0.07893  -1.37826
+    D6        0.54296  -0.00110   0.00000   0.06853   0.06865   0.61161
+    D7        3.05733   0.00270   0.00000   0.04305   0.04303   3.10036
+    D8        0.02794  -0.00260   0.00000  -0.04277  -0.04275  -0.01481
+    D9        0.96577  -0.00009   0.00000   0.03012   0.03021   0.99598
+   D10        3.06479  -0.00063   0.00000   0.02986   0.02995   3.09475
+   D11       -1.12909  -0.00005   0.00000   0.03174   0.03184  -1.09725
+   D12       -1.06746   0.00047   0.00000  -0.00770  -0.00828  -1.07573
+   D13        1.03156  -0.00007   0.00000  -0.00796  -0.00853   1.02303
+   D14        3.12087   0.00052   0.00000  -0.00607  -0.00665   3.11422
+   D15       -3.13190   0.00016   0.00000  -0.00830  -0.00781  -3.13971
+   D16       -1.03288  -0.00038   0.00000  -0.00855  -0.00807  -1.04095
+   D17        1.05642   0.00021   0.00000  -0.00667  -0.00619   1.05024
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005113     0.000450     NO
+ RMS     Force            0.001964     0.000300     NO
+ Maximum Displacement     0.120255     0.001800     NO
+ RMS     Displacement     0.037237     0.001200     NO
+ Predicted change in Energy=-1.407844D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067037    0.331548    0.048420
+      2          6           0       -1.413916    0.093472    0.206105
+      3          6           0       -2.258516    1.196005   -0.421450
+      4          8           0        0.574515    1.026134   -0.770718
+      5          8           0        0.783026   -0.364117    0.929653
+      6          1           0       -1.622374   -0.861234   -0.272119
+      7          1           0       -1.633293   -0.039774    1.257904
+      8          1           0       -2.025126    1.311264   -1.471908
+      9          1           0       -3.312517    0.959154   -0.325284
+     10          1           0       -2.081248    2.149617    0.064119
+     11          1           0        1.704911   -0.200370    0.755280
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508233   0.000000
+     3  C    2.525125   1.524058   0.000000
+     4  O    1.187843   2.403726   2.859529   0.000000
+     5  O    1.331601   2.357851   3.675655   2.206250   0.000000
+     6  H    2.092746   1.087941   2.158520   2.938891   2.734471
+     7  H    2.119399   1.082664   2.176760   3.182119   2.459989
+     8  H    2.765572   2.161556   1.082228   2.707600   4.057107
+     9  H    3.457591   2.153246   1.084558   3.913045   4.483235
+    10  H    2.814382   2.166385   1.084701   3.002039   3.907950
+    11  H    1.861509   3.180411   4.363863   2.260703   0.952413
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736630   0.000000
+     8  H    2.514250   3.070946   0.000000
+     9  H    2.484598   2.514784   1.759575   0.000000
+    10  H    3.064122   2.533617   1.750819   1.756377   0.000000
+    11  H    3.544448   3.379648   4.599845   5.261815   4.509449
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566618   -0.100158   -0.031691
+      2          6           0        0.698816    0.707926   -0.174674
+      3          6           0        1.952942   -0.100460    0.135862
+      4          8           0       -0.641353   -1.284932   -0.072864
+      5          8           0       -1.640420    0.672776    0.118924
+      6          1           0        0.721316    1.060622   -1.203613
+      7          1           0        0.618205    1.590693    0.446925
+      8          1           0        2.014946   -0.976194   -0.496960
+      9          1           0        2.837390    0.506163   -0.025465
+     10          1           0        1.957315   -0.435862    1.167397
+     11          1           0       -2.405834    0.107982    0.166248
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2749515           3.8376399           2.9306383
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7567702380 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999956   -0.009379   -0.000312   -0.000686 Ang=  -1.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846093334     A.U. after   12 cycles
+            NFock= 12  Conv=0.61D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000031667   -0.000769505    0.000014828
+      2        6           0.000589420   -0.000384048   -0.001387489
+      3        6          -0.000428984    0.000662064    0.000221975
+      4        8          -0.000086907    0.000753809    0.000218108
+      5        8          -0.000116367   -0.000279440   -0.000226100
+      6        1           0.000277412   -0.000156338    0.000643121
+      7        1          -0.000190579    0.000508920    0.000623572
+      8        1          -0.000014332   -0.000081833   -0.000008286
+      9        1           0.000022391    0.000054169   -0.000059732
+     10        1          -0.000016483   -0.000297679   -0.000121447
+     11        1          -0.000003904   -0.000010118    0.000081450
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001387489 RMS     0.000418317
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000613293 RMS     0.000237580
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.44D-03 DEPred=-1.41D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 2.94D-01 DXNew= 2.7941D+00 8.8336D-01
+ Trust test= 1.03D+00 RLast= 2.94D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01742   0.02240   0.05338   0.05782
+     Eigenvalues ---    0.06313   0.06633   0.10006   0.12192   0.15727
+     Eigenvalues ---    0.16972   0.17763   0.18727   0.22919   0.25441
+     Eigenvalues ---    0.30334   0.37782   0.39564   0.42207   0.44703
+     Eigenvalues ---    0.46785   0.46877   0.48236   0.52651   0.57309
+     Eigenvalues ---    1.110921000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.95454895D-05 EMin= 2.85380944D-03
+ Quartic linear search produced a step of  0.13756.
+ Iteration  1 RMS(Cart)=  0.00865364 RMS(Int)=  0.00010507
+ Iteration  2 RMS(Cart)=  0.00006408 RMS(Int)=  0.00008025
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008025
+ Iteration  1 RMS(Cart)=  0.00000060 RMS(Int)=  0.00000043
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85015  -0.00029  -0.00007  -0.00059  -0.00066   2.84949
+    R2        2.24470   0.00025  -0.00011   0.00014   0.00004   2.24474
+    R3        2.51636  -0.00001  -0.00001  -0.00010  -0.00011   2.51625
+    R4        2.88005   0.00047  -0.00059   0.00133   0.00074   2.88080
+    R5        2.05591  -0.00020   0.00015  -0.00113  -0.00098   2.05493
+    R6        2.04594   0.00058  -0.00008   0.00196   0.00188   2.04782
+    R7        2.04511  -0.00000  -0.00001   0.00035   0.00034   2.04546
+    R8        2.04952  -0.00004   0.00003   0.00009   0.00012   2.04964
+    R9        2.04979  -0.00032   0.00003  -0.00092  -0.00090   2.04889
+   R10        1.79980  -0.00002  -0.00003  -0.00005  -0.00009   1.79971
+    A1        2.19432  -0.00008   0.00063   0.00022   0.00066   2.19498
+    A2        1.95661  -0.00021  -0.00036  -0.00074  -0.00129   1.95531
+    A3        2.13192   0.00030   0.00052   0.00057   0.00089   2.13281
+    A4        1.96808   0.00036   0.00070   0.00008   0.00061   1.96868
+    A5        1.85533  -0.00022  -0.00071   0.00672   0.00581   1.86113
+    A6        1.89648  -0.00012   0.00034  -0.00602  -0.00581   1.89067
+    A7        1.92585   0.00029   0.00893   0.00091   0.00984   1.93569
+    A8        1.95710  -0.00035  -0.00781  -0.00129  -0.00907   1.94803
+    A9        1.85481   0.00002  -0.00105  -0.00005  -0.00093   1.85388
+   A10        1.93608  -0.00009   0.00007   0.00144   0.00150   1.93758
+   A11        1.92205   0.00012  -0.00010   0.00044   0.00034   1.92239
+   A12        1.94024  -0.00006   0.00030  -0.00231  -0.00201   1.93823
+   A13        1.89537  -0.00004  -0.00001  -0.00076  -0.00078   1.89459
+   A14        1.88140   0.00007  -0.00037   0.00058   0.00021   1.88162
+   A15        1.88717  -0.00001   0.00010   0.00062   0.00072   1.88789
+   A16        1.88543   0.00012  -0.00008   0.00093   0.00085   1.88628
+    D1       -0.37663   0.00019   0.01229   0.00178   0.01407  -0.36256
+    D2        1.73577   0.00061   0.02315   0.00742   0.03057   1.76634
+    D3       -2.55754   0.00048   0.02174   0.00789   0.02964  -2.52791
+    D4        2.79252   0.00002  -0.00000   0.00000   0.00000   2.79252
+    D5       -1.37826   0.00044   0.01086   0.00565   0.01649  -1.36177
+    D6        0.61161   0.00030   0.00944   0.00611   0.01556   0.62717
+    D7        3.10036   0.00012   0.00592   0.00264   0.00856   3.10891
+    D8       -0.01481  -0.00004  -0.00588   0.00094  -0.00494  -0.01974
+    D9        0.99598   0.00012   0.00416   0.00904   0.01322   1.00920
+   D10        3.09475   0.00009   0.00412   0.00931   0.01344   3.10819
+   D11       -1.09725   0.00013   0.00438   0.00888   0.01328  -1.08397
+   D12       -1.07573  -0.00004  -0.00114  -0.00013  -0.00137  -1.07710
+   D13        1.02303  -0.00006  -0.00117   0.00013  -0.00114   1.02189
+   D14        3.11422  -0.00003  -0.00091  -0.00029  -0.00130   3.11291
+   D15       -3.13971  -0.00003  -0.00107   0.00015  -0.00084  -3.14055
+   D16       -1.04095  -0.00006  -0.00111   0.00041  -0.00061  -1.04157
+   D17        1.05024  -0.00002  -0.00085  -0.00001  -0.00078   1.04946
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000615     0.000450     NO
+ RMS     Force            0.000240     0.000300     YES
+ Maximum Displacement     0.026004     0.001800     NO
+ RMS     Displacement     0.008654     0.001200     NO
+ Predicted change in Energy=-3.055276D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067503    0.330155    0.045835
+      2          6           0       -1.413160    0.089991    0.199676
+      3          6           0       -2.258654    1.195002   -0.423255
+      4          8           0        0.575667    1.039895   -0.759806
+      5          8           0        0.781126   -0.370265    0.925128
+      6          1           0       -1.623114   -0.869302   -0.267402
+      7          1           0       -1.630715   -0.032706    1.254159
+      8          1           0       -2.034460    1.308536   -1.476086
+      9          1           0       -3.312929    0.962990   -0.317990
+     10          1           0       -2.072199    2.147459    0.060078
+     11          1           0        1.703435   -0.200054    0.759663
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507883   0.000000
+     3  C    2.525671   1.524451   0.000000
+     4  O    1.187863   2.403821   2.858444   0.000000
+     5  O    1.331541   2.356482   3.675386   2.206755   0.000000
+     6  H    2.096426   1.087422   2.165537   2.953326   2.729751
+     7  H    2.115575   1.083660   2.171472   3.174058   2.457475
+     8  H    2.773395   2.163110   1.082408   2.719924   4.063462
+     9  H    3.458347   2.153886   1.084622   3.914369   4.481539
+    10  H    2.807333   2.164947   1.084228   2.984979   3.902398
+    11  H    1.861974   3.179761   4.363900   2.262327   0.952367
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736404   0.000000
+     8  H    2.524501   3.068579   0.000000
+     9  H    2.493056   2.508566   1.759282   0.000000
+    10  H    3.067534   2.524650   1.750718   1.756505   0.000000
+    11  H    3.545234   3.374772   4.609368   5.260980   4.500628
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566994   -0.100658   -0.036269
+      2          6           0        0.697974    0.708567   -0.173099
+      3          6           0        1.952953   -0.100673    0.133673
+      4          8           0       -0.640180   -1.285751   -0.071141
+      5          8           0       -1.640194    0.672312    0.117877
+      6          1           0        0.718304    1.084345   -1.193326
+      7          1           0        0.617148    1.578305    0.468260
+      8          1           0        2.024536   -0.965930   -0.512712
+      9          1           0        2.836632    0.511565   -0.010136
+     10          1           0        1.948581   -0.452374    1.159265
+     11          1           0       -2.405804    0.108186    0.168933
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2703522           3.8398169           2.9306710
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7587837719 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.61D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999998   -0.002060    0.000144   -0.000249 Ang=  -0.24 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846125223     A.U. after   11 cycles
+            NFock= 11  Conv=0.86D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000170282    0.000634227    0.000663701
+      2        6           0.000101402    0.000313728    0.000600564
+      3        6          -0.000218064   -0.000258188   -0.000754549
+      4        8           0.000030829    0.000089022   -0.000082523
+      5        8           0.000106295   -0.000738516   -0.000579100
+      6        1           0.000010435    0.000028701    0.000028035
+      7        1           0.000033351   -0.000006877    0.000108853
+      8        1           0.000005169   -0.000014272    0.000041145
+      9        1           0.000083319    0.000021687   -0.000005927
+     10        1          -0.000001172   -0.000078183   -0.000031699
+     11        1           0.000018718    0.000008671    0.000011500
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000754549 RMS     0.000299707
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000933617 RMS     0.000222139
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.19D-05 DEPred=-3.06D-05 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 5.85D-02 DXNew= 2.7941D+00 1.7560D-01
+ Trust test= 1.04D+00 RLast= 5.85D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01681   0.02242   0.05345   0.05774
+     Eigenvalues ---    0.06311   0.06636   0.09985   0.12282   0.15721
+     Eigenvalues ---    0.16985   0.17764   0.18740   0.22860   0.25437
+     Eigenvalues ---    0.30342   0.37649   0.39440   0.42180   0.44685
+     Eigenvalues ---    0.46780   0.46836   0.48245   0.52662   0.57325
+     Eigenvalues ---    1.110031000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.18306071D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.03300   -0.03300
+ Iteration  1 RMS(Cart)=  0.00040867 RMS(Int)=  0.00000064
+ Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000062
+ Iteration  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000019
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84949  -0.00002  -0.00002  -0.00008  -0.00010   2.84938
+    R2        2.24474   0.00012   0.00000   0.00009   0.00009   2.24483
+    R3        2.51625   0.00008  -0.00000   0.00011   0.00011   2.51636
+    R4        2.88080   0.00014   0.00002   0.00024   0.00027   2.88106
+    R5        2.05493  -0.00004  -0.00003  -0.00007  -0.00011   2.05482
+    R6        2.04782   0.00010   0.00006   0.00020   0.00026   2.04808
+    R7        2.04546  -0.00004   0.00001  -0.00008  -0.00007   2.04538
+    R8        2.04964  -0.00009   0.00000  -0.00018  -0.00018   2.04946
+    R9        2.04889  -0.00008  -0.00003  -0.00016  -0.00019   2.04870
+   R10        1.79971   0.00002  -0.00000   0.00003   0.00002   1.79974
+    A1        2.19498  -0.00006   0.00002  -0.00019  -0.00017   2.19481
+    A2        1.95531   0.00007  -0.00004   0.00024   0.00019   1.95550
+    A3        2.13281  -0.00002   0.00003  -0.00004  -0.00001   2.13280
+    A4        1.96868   0.00011   0.00002   0.00033   0.00035   1.96903
+    A5        1.86113  -0.00001   0.00019  -0.00002   0.00017   1.86130
+    A6        1.89067  -0.00010  -0.00019  -0.00045  -0.00064   1.89003
+    A7        1.93569  -0.00039   0.00032  -0.00013   0.00020   1.93589
+    A8        1.94803   0.00036  -0.00030   0.00024  -0.00006   1.94797
+    A9        1.85388   0.00001  -0.00003   0.00000  -0.00003   1.85385
+   A10        1.93758  -0.00002   0.00005  -0.00018  -0.00013   1.93745
+   A11        1.92239   0.00001   0.00001  -0.00001  -0.00000   1.92239
+   A12        1.93823  -0.00002  -0.00007  -0.00006  -0.00013   1.93811
+   A13        1.89459   0.00001  -0.00003   0.00011   0.00009   1.89468
+   A14        1.88162   0.00001   0.00001   0.00006   0.00007   1.88169
+   A15        1.88789   0.00001   0.00002   0.00010   0.00012   1.88801
+   A16        1.88628   0.00001   0.00003  -0.00004  -0.00001   1.88627
+    D1       -0.36256   0.00039   0.00046  -0.00005   0.00042  -0.36214
+    D2        1.76634  -0.00003   0.00101  -0.00002   0.00099   1.76733
+    D3       -2.52791  -0.00007   0.00098  -0.00025   0.00073  -2.52717
+    D4        2.79252   0.00093   0.00000   0.00000   0.00000   2.79253
+    D5       -1.36177   0.00051   0.00054   0.00003   0.00057  -1.36119
+    D6        0.62717   0.00047   0.00051  -0.00020   0.00032   0.62749
+    D7        3.10891  -0.00025   0.00028   0.00038   0.00066   3.10958
+    D8       -0.01974   0.00027  -0.00016   0.00043   0.00026  -0.01948
+    D9        1.00920  -0.00015   0.00044   0.00026   0.00069   1.00989
+   D10        3.10819  -0.00014   0.00044   0.00027   0.00071   3.10890
+   D11       -1.08397  -0.00014   0.00044   0.00034   0.00078  -1.08319
+   D12       -1.07710   0.00007  -0.00005   0.00015   0.00011  -1.07699
+   D13        1.02189   0.00007  -0.00004   0.00017   0.00013   1.02202
+   D14        3.11291   0.00008  -0.00004   0.00024   0.00020   3.11311
+   D15       -3.14055   0.00007  -0.00003   0.00009   0.00006  -3.14050
+   D16       -1.04157   0.00008  -0.00002   0.00010   0.00008  -1.04149
+   D17        1.04946   0.00008  -0.00003   0.00017   0.00015   1.04961
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000141     0.000450     YES
+ RMS     Force            0.000049     0.000300     YES
+ Maximum Displacement     0.001178     0.001800     YES
+ RMS     Displacement     0.000409     0.001200     YES
+ Predicted change in Energy=-1.608563D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5079         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3315         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5245         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0874         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0837         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0824         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0842         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.763          -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.0311         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.2013         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.7972         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.635          -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              108.3274         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              110.9069         -DE/DX =   -0.0004              !
+ ! A8    A(3,2,7)              111.6139         -DE/DX =    0.0004              !
+ ! A9    A(6,2,7)              106.2195         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0151         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1446         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0526         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.5522         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8088         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.1682         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.076          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -20.7729         -DE/DX =    0.0004              !
+ ! D2    D(4,1,2,6)            101.2038         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -144.8383         -DE/DX =   -0.0001              !
+ ! D4    D(5,1,2,3)            159.9999         -DE/DX =    0.0009              !
+ ! D5    D(5,1,2,6)            -78.0234         -DE/DX =    0.0005              !
+ ! D6    D(5,1,2,7)             35.9345         -DE/DX =    0.0005              !
+ ! D7    D(2,1,5,11)           178.1277         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -1.1313         -DE/DX =    0.0003              !
+ ! D9    D(1,2,3,8)             57.8229         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            178.0861         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -62.1069         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.7133         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.5499         -DE/DX =    0.0001              !
+ ! D14   D(6,2,3,10)           178.3568         -DE/DX =    0.0001              !
+ ! D15   D(7,2,3,8)           -179.9405         -DE/DX =    0.0001              !
+ ! D16   D(7,2,3,9)            -59.6773         -DE/DX =    0.0001              !
+ ! D17   D(7,2,3,10)            60.1296         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02754964 RMS(Int)=  0.02007308
+ Iteration  2 RMS(Cart)=  0.00080331 RMS(Int)=  0.02006736
+ Iteration  3 RMS(Cart)=  0.00000283 RMS(Int)=  0.02006736
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006736
+ Iteration  1 RMS(Cart)=  0.01561638 RMS(Int)=  0.01140997
+ Iteration  2 RMS(Cart)=  0.00887309 RMS(Int)=  0.01273255
+ Iteration  3 RMS(Cart)=  0.00504478 RMS(Int)=  0.01444852
+ Iteration  4 RMS(Cart)=  0.00286908 RMS(Int)=  0.01563658
+ Iteration  5 RMS(Cart)=  0.00163196 RMS(Int)=  0.01636508
+ Iteration  6 RMS(Cart)=  0.00092836 RMS(Int)=  0.01679413
+ Iteration  7 RMS(Cart)=  0.00052813 RMS(Int)=  0.01704255
+ Iteration  8 RMS(Cart)=  0.00030045 RMS(Int)=  0.01718521
+ Iteration  9 RMS(Cart)=  0.00017093 RMS(Int)=  0.01726680
+ Iteration 10 RMS(Cart)=  0.00009724 RMS(Int)=  0.01731335
+ Iteration 11 RMS(Cart)=  0.00005532 RMS(Int)=  0.01733987
+ Iteration 12 RMS(Cart)=  0.00003147 RMS(Int)=  0.01735498
+ Iteration 13 RMS(Cart)=  0.00001791 RMS(Int)=  0.01736358
+ Iteration 14 RMS(Cart)=  0.00001019 RMS(Int)=  0.01736847
+ Iteration 15 RMS(Cart)=  0.00000580 RMS(Int)=  0.01737125
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01737284
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01737374
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01737425
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01737454
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067273    0.377079    0.098541
+      2          6           0       -1.411780    0.125768    0.249545
+      3          6           0       -2.263696    1.185769   -0.440096
+      4          8           0        0.570838    1.103703   -0.694941
+      5          8           0        0.790256   -0.426539    0.877322
+      6          1           0       -1.620521   -0.820561   -0.243740
+      7          1           0       -1.621235   -0.027056    1.301912
+      8          1           0       -2.008251    1.266915   -1.488845
+      9          1           0       -3.314795    0.930753   -0.359690
+     10          1           0       -2.116317    2.159439    0.013586
+     11          1           0        1.710728   -0.273570    0.686406
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507832   0.000000
+     3  C    2.525376   1.524784   0.000000
+     4  O    1.187929   2.403994   2.847150   0.000000
+     5  O    1.332294   2.355442   3.696180   2.204948   0.000000
+     6  H    2.097652   1.087401   2.116031   2.951005   2.687727
+     7  H    2.112459   1.083838   2.217723   3.173519   2.480957
+     8  H    2.760326   2.163329   1.082455   2.703446   4.037100
+     9  H    3.457588   2.154213   1.084577   3.903902   4.497097
+    10  H    2.819945   2.165149   1.084243   2.972775   3.985159
+    11  H    1.862760   3.178108   4.381178   2.259281   0.952427
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.737438   0.000000
+     8  H    2.461337   3.100398   0.000000
+     9  H    2.439490   2.558606   1.759276   0.000000
+    10  H    3.031902   2.585663   1.750878   1.756517   0.000000
+    11  H    3.501655   3.397291   4.575545   5.272626   4.584593
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564252   -0.101275    0.015519
+      2          6           0        0.691376    0.725386   -0.101044
+      3          6           0        1.960226   -0.099949    0.082826
+      4          8           0       -0.624728   -1.285745   -0.051937
+      5          8           0       -1.657168    0.658956    0.066406
+      6          1           0        0.713013    1.120782   -1.113780
+      7          1           0        0.593275    1.580681    0.557401
+      8          1           0        1.993295   -0.922554   -0.619980
+      9          1           0        2.835701    0.521323   -0.071688
+     10          1           0        2.012806   -0.515624    1.082842
+     11          1           0       -2.417023    0.084730    0.065650
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4091891           3.8342548           2.9138828
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7710569071 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999978   -0.005701   -0.000915   -0.003287 Ang=  -0.76 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522717.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844954325     A.U. after   12 cycles
+            NFock= 12  Conv=0.55D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001149202   -0.012254985   -0.011553970
+      2        6           0.000214253   -0.000821673   -0.006076552
+      3        6          -0.000868835    0.004662907    0.007390464
+      4        8          -0.000377233    0.005027230    0.003979192
+      5        8          -0.000516671    0.002865885    0.003546786
+      6        1           0.004995958   -0.003305124    0.003427386
+      7        1          -0.004384677    0.003753596   -0.000672316
+      8        1           0.000791748   -0.000942199    0.000668973
+      9        1           0.000030572    0.000038628    0.000058191
+     10        1          -0.000828364    0.000801229   -0.000851287
+     11        1          -0.000205952    0.000174505    0.000083135
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012254985 RMS     0.004073450
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007056309 RMS     0.002481330
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01685   0.02243   0.05297   0.05829
+     Eigenvalues ---    0.06311   0.06639   0.09946   0.12339   0.15711
+     Eigenvalues ---    0.16984   0.17749   0.18749   0.22829   0.25405
+     Eigenvalues ---    0.30306   0.37622   0.39428   0.42174   0.44683
+     Eigenvalues ---    0.46781   0.46803   0.48232   0.52659   0.57325
+     Eigenvalues ---    1.110001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63087811D-03 EMin= 2.85193065D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03902285 RMS(Int)=  0.00175714
+ Iteration  2 RMS(Cart)=  0.00155125 RMS(Int)=  0.00050569
+ Iteration  3 RMS(Cart)=  0.00000148 RMS(Int)=  0.00050569
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050569
+ Iteration  1 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000112
+ Iteration  2 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000125
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84939  -0.00025   0.00000  -0.00129  -0.00129   2.84809
+    R2        2.24486   0.00026   0.00000  -0.00014  -0.00014   2.24472
+    R3        2.51767  -0.00010   0.00000   0.00042   0.00042   2.51809
+    R4        2.88142   0.00037   0.00000  -0.00148  -0.00148   2.87994
+    R5        2.05489   0.00036   0.00000  -0.00010  -0.00010   2.05479
+    R6        2.04816  -0.00033   0.00000   0.00243   0.00243   2.05058
+    R7        2.04554  -0.00053   0.00000  -0.00043  -0.00043   2.04512
+    R8        2.04955  -0.00003   0.00000  -0.00080  -0.00080   2.04875
+    R9        2.04892   0.00025   0.00000  -0.00161  -0.00161   2.04731
+   R10        1.79983  -0.00019   0.00000  -0.00026  -0.00026   1.79957
+    A1        2.19525   0.00025   0.00000   0.00356   0.00229   2.19754
+    A2        1.95329  -0.00053   0.00000   0.00054  -0.00073   1.95256
+    A3        2.12865   0.00088   0.00000   0.00545   0.00419   2.13283
+    A4        1.96805   0.00126   0.00000   0.00611   0.00515   1.97320
+    A5        1.86285  -0.00458   0.00000  -0.00368  -0.00486   1.85799
+    A6        1.88631   0.00362   0.00000   0.00012  -0.00070   1.88561
+    A7        1.86771   0.00700   0.00000   0.06662   0.06675   1.93445
+    A8        2.01441  -0.00706   0.00000  -0.05874  -0.05848   1.95593
+    A9        1.85527  -0.00031   0.00000  -0.00650  -0.00547   1.84980
+   A10        1.93742  -0.00231   0.00000  -0.00086  -0.00086   1.93656
+   A11        1.92248  -0.00002   0.00000  -0.00039  -0.00040   1.92208
+   A12        1.93809   0.00244   0.00000   0.00096   0.00096   1.93904
+   A13        1.89458   0.00075   0.00000   0.00012   0.00012   1.89470
+   A14        1.88179  -0.00009   0.00000  -0.00155  -0.00155   1.88025
+   A15        1.88795  -0.00077   0.00000   0.00176   0.00176   1.88970
+   A16        1.88641  -0.00021   0.00000  -0.00008  -0.00008   1.88633
+    D1       -0.29085  -0.00091   0.00000   0.09235   0.09234  -0.19851
+    D2        1.75506   0.00545   0.00000   0.17455   0.17441   1.92947
+    D3       -2.53879   0.00456   0.00000   0.16529   0.16541  -2.37338
+    D4        2.96706  -0.00677   0.00000   0.00000   0.00001   2.96706
+    D5       -1.27021  -0.00041   0.00000   0.08220   0.08207  -1.18814
+    D6        0.71912  -0.00130   0.00000   0.07295   0.07307   0.79219
+    D7        3.06021   0.00293   0.00000   0.05208   0.05213   3.11234
+    D8        0.02983  -0.00263   0.00000  -0.03608  -0.03613  -0.00630
+    D9        0.97975  -0.00003   0.00000   0.03469   0.03479   1.01454
+   D10        3.07868  -0.00059   0.00000   0.03403   0.03412   3.11280
+   D11       -1.11344  -0.00000   0.00000   0.03658   0.03668  -1.07677
+   D12       -1.06329   0.00046   0.00000  -0.00602  -0.00664  -1.06994
+   D13        1.03564  -0.00010   0.00000  -0.00668  -0.00731   1.02833
+   D14        3.12670   0.00049   0.00000  -0.00413  -0.00476   3.12195
+   D15       -3.12377   0.00017   0.00000  -0.00932  -0.00880  -3.13257
+   D16       -1.02484  -0.00040   0.00000  -0.00999  -0.00947  -1.03430
+   D17        1.06623   0.00020   0.00000  -0.00744  -0.00691   1.05932
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004958     0.000450     NO
+ RMS     Force            0.001942     0.000300     NO
+ Maximum Displacement     0.110402     0.001800     NO
+ RMS     Displacement     0.039025     0.001200     NO
+ Predicted change in Energy=-1.440126D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068320    0.361767    0.080103
+      2          6           0       -1.411112    0.113550    0.225570
+      3          6           0       -2.264572    1.183504   -0.444785
+      4          8           0        0.573176    1.162125   -0.637910
+      5          8           0        0.786920   -0.457669    0.846741
+      6          1           0       -1.603723   -0.863919   -0.210072
+      7          1           0       -1.633411    0.018333    1.283400
+      8          1           0       -2.034878    1.257066   -1.499796
+      9          1           0       -3.316329    0.943762   -0.336531
+     10          1           0       -2.090436    2.156191   -0.000611
+     11          1           0        1.708545   -0.273011    0.693891
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507147   0.000000
+     3  C    2.528466   1.523999   0.000000
+     4  O    1.187853   2.404684   2.844392   0.000000
+     5  O    1.332515   2.354462   3.697714   2.207625   0.000000
+     6  H    2.093378   1.087349   2.164198   3.004461   2.645197
+     7  H    2.112288   1.085121   2.177754   3.141452   2.505046
+     8  H    2.778683   2.161851   1.082228   2.748419   4.050814
+     9  H    3.459501   2.152919   1.084154   3.907270   4.494530
+    10  H    2.808327   2.164492   1.083390   2.913614   3.978624
+    11  H    1.862799   3.178210   4.382200   2.263266   0.952289
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734851   0.000000
+     8  H    2.519496   3.072754   0.000000
+     9  H    2.493336   2.512530   1.758824   0.000000
+    10  H    3.066240   2.535349   1.749019   1.756599   0.000000
+    11  H    3.483883   3.406036   4.600719   5.271780   4.562413
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566089   -0.102070   -0.012800
+      2          6           0        0.690694    0.726352   -0.088332
+      3          6           0        1.961040   -0.100634    0.069427
+      4          8           0       -0.621219   -1.288344   -0.039436
+      5          8           0       -1.657995    0.658060    0.061619
+      6          1           0        0.672267    1.226653   -1.053571
+      7          1           0        0.620540    1.511998    0.656871
+      8          1           0        2.017111   -0.872195   -0.687388
+      9          1           0        2.834105    0.535707   -0.021210
+     10          1           0        1.993085   -0.585386    1.037788
+     11          1           0       -2.417272    0.083601    0.080281
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4000593           3.8368146           2.9112586
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7507213844 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999956   -0.009312   -0.000296   -0.000594 Ang=  -1.07 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846406992     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000431314   -0.000540032   -0.000965769
+      2        6           0.000226318   -0.000670526   -0.000170790
+      3        6           0.000401820   -0.000118779    0.000574632
+      4        8          -0.000037602    0.000373432    0.000735506
+      5        8          -0.000383843    0.000300599   -0.000123944
+      6        1          -0.000102100   -0.000074731    0.000514634
+      7        1          -0.000262718    0.000511996   -0.000387351
+      8        1          -0.000018098   -0.000020705   -0.000250878
+      9        1          -0.000247128   -0.000058427   -0.000010628
+     10        1           0.000008065    0.000267864    0.000080578
+     11        1          -0.000016029    0.000029309    0.000004009
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000965769 RMS     0.000363102
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000625911 RMS     0.000226196
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.44D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.07D-01 DXNew= 2.7941D+00 9.2203D-01
+ Trust test= 1.01D+00 RLast= 3.07D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01640   0.02242   0.05333   0.05768
+     Eigenvalues ---    0.06321   0.06632   0.10082   0.12287   0.15717
+     Eigenvalues ---    0.16989   0.17766   0.18757   0.22864   0.25407
+     Eigenvalues ---    0.30337   0.37672   0.39437   0.42181   0.44679
+     Eigenvalues ---    0.46791   0.46838   0.48246   0.52656   0.57319
+     Eigenvalues ---    1.110181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.11458268D-05 EMin= 2.85256802D-03
+ Quartic linear search produced a step of  0.12349.
+ Iteration  1 RMS(Cart)=  0.00878100 RMS(Int)=  0.00010540
+ Iteration  2 RMS(Cart)=  0.00006713 RMS(Int)=  0.00007702
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007702
+ Iteration  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000044
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84809   0.00005  -0.00016   0.00046   0.00030   2.84839
+    R2        2.24472  -0.00021  -0.00002  -0.00017  -0.00018   2.24453
+    R3        2.51809  -0.00049   0.00005  -0.00085  -0.00080   2.51729
+    R4        2.87994  -0.00021  -0.00018   0.00002  -0.00016   2.87978
+    R5        2.05479  -0.00012  -0.00001  -0.00094  -0.00095   2.05384
+    R6        2.05058  -0.00037   0.00030  -0.00071  -0.00041   2.05017
+    R7        2.04512   0.00024  -0.00005   0.00093   0.00088   2.04599
+    R8        2.04875   0.00025  -0.00010   0.00071   0.00061   2.04937
+    R9        2.04731   0.00027  -0.00020   0.00058   0.00039   2.04770
+   R10        1.79957  -0.00001  -0.00003   0.00005   0.00002   1.79959
+    A1        2.19754   0.00026   0.00028   0.00154   0.00162   2.19916
+    A2        1.95256  -0.00030  -0.00009  -0.00120  -0.00148   1.95108
+    A3        2.13283   0.00005   0.00052  -0.00024   0.00009   2.13292
+    A4        1.97320  -0.00024   0.00064  -0.00201  -0.00154   1.97166
+    A5        1.85799   0.00020  -0.00060   0.00920   0.00843   1.86642
+    A6        1.88561   0.00026  -0.00009  -0.00338  -0.00361   1.88199
+    A7        1.93445   0.00026   0.00824  -0.00144   0.00680   1.94125
+    A8        1.95593  -0.00039  -0.00722  -0.00139  -0.00860   1.94733
+    A9        1.84980  -0.00005  -0.00068  -0.00040  -0.00092   1.84888
+   A10        1.93656   0.00001  -0.00011   0.00197   0.00187   1.93843
+   A11        1.92208  -0.00001  -0.00005  -0.00003  -0.00008   1.92200
+   A12        1.93904   0.00008   0.00012  -0.00095  -0.00083   1.93822
+   A13        1.89470  -0.00005   0.00001  -0.00114  -0.00112   1.89358
+   A14        1.88025  -0.00002  -0.00019   0.00000  -0.00019   1.88006
+   A15        1.88970  -0.00003   0.00022   0.00009   0.00031   1.89001
+   A16        1.88633  -0.00004  -0.00001   0.00002   0.00001   1.88634
+    D1       -0.19851   0.00016   0.01140   0.00484   0.01625  -0.18226
+    D2        1.92947   0.00046   0.02154   0.00811   0.02964   1.95911
+    D3       -2.37338   0.00063   0.02043   0.01052   0.03096  -2.34242
+    D4        2.96706  -0.00031   0.00000   0.00000  -0.00000   2.96706
+    D5       -1.18814   0.00000   0.01013   0.00327   0.01339  -1.17475
+    D6        0.79219   0.00016   0.00902   0.00568   0.01471   0.80690
+    D7        3.11234   0.00024   0.00644   0.00352   0.00996   3.12230
+    D8       -0.00630  -0.00020  -0.00446  -0.00114  -0.00560  -0.01190
+    D9        1.01454   0.00017   0.00430   0.00907   0.01337   1.02791
+   D10        3.11280   0.00012   0.00421   0.00890   0.01312   3.12592
+   D11       -1.07677   0.00013   0.00453   0.00838   0.01292  -1.06385
+   D12       -1.06994  -0.00010  -0.00082  -0.00033  -0.00124  -1.07117
+   D13        1.02833  -0.00015  -0.00090  -0.00050  -0.00149   1.02684
+   D14        3.12195  -0.00014  -0.00059  -0.00101  -0.00169   3.12026
+   D15       -3.13257   0.00005  -0.00109   0.00204   0.00103  -3.13154
+   D16       -1.03430  -0.00001  -0.00117   0.00186   0.00078  -1.03352
+   D17        1.05932   0.00001  -0.00085   0.00135   0.00058   1.05989
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000605     0.000450     NO
+ RMS     Force            0.000217     0.000300     YES
+ Maximum Displacement     0.025557     0.001800     NO
+ RMS     Displacement     0.008782     0.001200     NO
+ Predicted change in Energy=-2.781206D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068559    0.360358    0.077135
+      2          6           0       -1.410733    0.109010    0.220275
+      3          6           0       -2.263430    1.181891   -0.446164
+      4          8           0        0.573691    1.174898   -0.624386
+      5          8           0        0.786022   -0.462209    0.840742
+      6          1           0       -1.608021   -0.871252   -0.205636
+      7          1           0       -1.632316    0.023854    1.278888
+      8          1           0       -2.042882    1.252941   -1.503771
+      9          1           0       -3.315908    0.948004   -0.329195
+     10          1           0       -2.080136    2.154485   -0.004982
+     11          1           0        1.707653   -0.270280    0.697094
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507305   0.000000
+     3  C    2.527238   1.523912   0.000000
+     4  O    1.187757   2.405724   2.842722   0.000000
+     5  O    1.332091   2.353084   3.695721   2.207216   0.000000
+     6  H    2.099462   1.086847   2.168597   3.020257   2.644554
+     7  H    2.109602   1.084902   2.171442   3.132702   2.505313
+     8  H    2.784627   2.163452   1.082692   2.761497   4.054772
+     9  H    3.459052   2.153026   1.084478   3.907377   4.492581
+    10  H    2.800450   2.163980   1.083594   2.895867   3.972052
+    11  H    1.862440   3.177349   4.380108   2.262900   0.952300
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.733671   0.000000
+     8  H    2.527144   3.069594   0.000000
+     9  H    2.498367   2.504888   1.758752   0.000000
+    10  H    3.068915   2.527539   1.749439   1.757226   0.000000
+    11  H    3.488522   3.402998   4.607659   5.270071   4.551894
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566040   -0.102270   -0.018074
+      2          6           0        0.690445    0.727526   -0.086273
+      3          6           0        1.959757   -0.101684    0.067230
+      4          8           0       -0.621205   -1.288585   -0.037520
+      5          8           0       -1.657031    0.658019    0.060454
+      6          1           0        0.674076    1.249122   -1.039639
+      7          1           0        0.622100    1.497043    0.675427
+      8          1           0        2.024535   -0.860179   -0.702648
+      9          1           0        2.833444    0.536767   -0.004497
+     10          1           0        1.983155   -0.603463    1.027359
+     11          1           0       -2.416392    0.083800    0.083223
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.3937131           3.8410445           2.9126859
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7740768081 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999998   -0.002161    0.000204    0.000083 Ang=  -0.25 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846434752     A.U. after   11 cycles
+            NFock= 11  Conv=0.77D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000072038    0.000314654    0.000451546
+      2        6          -0.000077595    0.000385223    0.000302281
+      3        6           0.000061088   -0.000344664   -0.000356976
+      4        8          -0.000149705   -0.000054188    0.000034832
+      5        8           0.000083524   -0.000358543   -0.000413437
+      6        1           0.000024991    0.000010151   -0.000033802
+      7        1           0.000052442    0.000045116   -0.000011871
+      8        1          -0.000006064   -0.000011643   -0.000001876
+      9        1          -0.000051735    0.000001276   -0.000008090
+     10        1          -0.000006908    0.000029767    0.000016947
+     11        1          -0.000002076   -0.000017150    0.000020444
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000451546 RMS     0.000186557
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000547985 RMS     0.000137023
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.78D-05 DEPred=-2.78D-05 R= 9.98D-01
+ TightC=F SS=  1.41D+00  RLast= 5.81D-02 DXNew= 2.7941D+00 1.7428D-01
+ Trust test= 9.98D-01 RLast= 5.81D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01601   0.02242   0.05353   0.05761
+     Eigenvalues ---    0.06315   0.06633   0.10127   0.12269   0.15718
+     Eigenvalues ---    0.16993   0.17775   0.18732   0.22880   0.25830
+     Eigenvalues ---    0.30337   0.37702   0.39433   0.42176   0.44642
+     Eigenvalues ---    0.46765   0.46828   0.48259   0.52821   0.57346
+     Eigenvalues ---    1.109261000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.85932888D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99941    0.00059
+ Iteration  1 RMS(Cart)=  0.00031528 RMS(Int)=  0.00000008
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000007
+ Iteration  1 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000029
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84839  -0.00002  -0.00000  -0.00007  -0.00007   2.84833
+    R2        2.24453  -0.00012   0.00000  -0.00008  -0.00008   2.24445
+    R3        2.51729   0.00005   0.00000   0.00003   0.00003   2.51732
+    R4        2.87978  -0.00007   0.00000  -0.00031  -0.00031   2.87946
+    R5        2.05384  -0.00000   0.00000  -0.00000  -0.00000   2.05384
+    R6        2.05017  -0.00003   0.00000  -0.00001  -0.00001   2.05016
+    R7        2.04599  -0.00000  -0.00000   0.00000   0.00000   2.04600
+    R8        2.04937   0.00005  -0.00000   0.00011   0.00011   2.04947
+    R9        2.04770   0.00003  -0.00000   0.00011   0.00011   2.04780
+   R10        1.79959  -0.00001  -0.00000  -0.00002  -0.00002   1.79957
+    A1        2.19916  -0.00018  -0.00000  -0.00063  -0.00063   2.19854
+    A2        1.95108   0.00012   0.00000   0.00040   0.00040   1.95148
+    A3        2.13292   0.00006  -0.00000   0.00023   0.00023   2.13314
+    A4        1.97166   0.00014   0.00000   0.00054   0.00054   1.97220
+    A5        1.86642  -0.00005  -0.00000  -0.00033  -0.00034   1.86608
+    A6        1.88199  -0.00008   0.00000  -0.00042  -0.00042   1.88158
+    A7        1.94125  -0.00025  -0.00000  -0.00001  -0.00001   1.94124
+    A8        1.94733   0.00018   0.00001  -0.00013  -0.00013   1.94721
+    A9        1.84888   0.00004   0.00000   0.00032   0.00032   1.84920
+   A10        1.93843  -0.00001  -0.00000   0.00000  -0.00000   1.93843
+   A11        1.92200   0.00002   0.00000   0.00007   0.00007   1.92207
+   A12        1.93822   0.00001   0.00000   0.00013   0.00013   1.93835
+   A13        1.89358  -0.00001   0.00000  -0.00012  -0.00012   1.89345
+   A14        1.88006   0.00001   0.00000   0.00002   0.00002   1.88008
+   A15        1.89001  -0.00001  -0.00000  -0.00011  -0.00011   1.88991
+   A16        1.88634   0.00005  -0.00000   0.00019   0.00019   1.88653
+    D1       -0.18226   0.00022  -0.00001  -0.00002  -0.00003  -0.18229
+    D2        1.95911  -0.00003  -0.00002   0.00008   0.00007   1.95918
+    D3       -2.34242  -0.00004  -0.00002   0.00009   0.00008  -2.34234
+    D4        2.96706   0.00055   0.00000   0.00000  -0.00000   2.96706
+    D5       -1.17475   0.00029  -0.00001   0.00010   0.00009  -1.17466
+    D6        0.80690   0.00028  -0.00001   0.00011   0.00010   0.80700
+    D7        3.12230  -0.00015  -0.00001   0.00006   0.00005   3.12236
+    D8       -0.01190   0.00016   0.00000   0.00008   0.00008  -0.01182
+    D9        1.02791  -0.00009  -0.00001  -0.00005  -0.00006   1.02785
+   D10        3.12592  -0.00009  -0.00001  -0.00016  -0.00017   3.12575
+   D11       -1.06385  -0.00009  -0.00001  -0.00016  -0.00017  -1.06402
+   D12       -1.07117   0.00005   0.00000   0.00001   0.00001  -1.07116
+   D13        1.02684   0.00005   0.00000  -0.00010  -0.00010   1.02674
+   D14        3.12026   0.00005   0.00000  -0.00011  -0.00010   3.12015
+   D15       -3.13154   0.00004  -0.00000  -0.00030  -0.00030  -3.13184
+   D16       -1.03352   0.00003  -0.00000  -0.00041  -0.00041  -1.03394
+   D17        1.05989   0.00003  -0.00000  -0.00042  -0.00042   1.05948
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000180     0.000450     YES
+ RMS     Force            0.000052     0.000300     YES
+ Maximum Displacement     0.000868     0.001800     YES
+ RMS     Displacement     0.000315     0.001200     YES
+ Predicted change in Energy=-1.916558D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5073         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =   -0.0001              !
+ ! R3    R(1,5)                  1.3321         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5239         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0868         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0849         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0827         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0836         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              126.0027         -DE/DX =   -0.0002              !
+ ! A2    A(2,1,5)              111.7885         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.2072         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              112.968          -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.9379         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.8303         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              111.2256         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              111.5739         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              105.9329         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0638         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1225         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0516         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.4939         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.7194         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2899         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0792         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            -10.4428         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)            112.2488         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -134.2108         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            170.0001         -DE/DX =    0.0005              !
+ ! D5    D(5,1,2,6)            -67.3083         -DE/DX =    0.0003              !
+ ! D6    D(5,1,2,7)             46.2321         -DE/DX =    0.0003              !
+ ! D7    D(2,1,5,11)           178.8947         -DE/DX =   -0.0002              !
+ ! D8    D(4,1,5,11)            -0.6818         -DE/DX =    0.0002              !
+ ! D9    D(1,2,3,8)             58.8949         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)            179.102          -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -60.954          -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -61.3736         -DE/DX =    0.0001              !
+ ! D13   D(6,2,3,9)             58.8336         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.7775         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.4238         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.2166         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.7274         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02750267 RMS(Int)=  0.02007280
+ Iteration  2 RMS(Cart)=  0.00081139 RMS(Int)=  0.02006705
+ Iteration  3 RMS(Cart)=  0.00000285 RMS(Int)=  0.02006705
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006705
+ Iteration  1 RMS(Cart)=  0.01561795 RMS(Int)=  0.01140961
+ Iteration  2 RMS(Cart)=  0.00888311 RMS(Int)=  0.01273203
+ Iteration  3 RMS(Cart)=  0.00505316 RMS(Int)=  0.01444783
+ Iteration  4 RMS(Cart)=  0.00287455 RMS(Int)=  0.01563567
+ Iteration  5 RMS(Cart)=  0.00163521 RMS(Int)=  0.01636395
+ Iteration  6 RMS(Cart)=  0.00093019 RMS(Int)=  0.01679281
+ Iteration  7 RMS(Cart)=  0.00052914 RMS(Int)=  0.01704109
+ Iteration  8 RMS(Cart)=  0.00030100 RMS(Int)=  0.01718366
+ Iteration  9 RMS(Cart)=  0.00017122 RMS(Int)=  0.01726517
+ Iteration 10 RMS(Cart)=  0.00009740 RMS(Int)=  0.01731168
+ Iteration 11 RMS(Cart)=  0.00005540 RMS(Int)=  0.01733817
+ Iteration 12 RMS(Cart)=  0.00003152 RMS(Int)=  0.01735326
+ Iteration 13 RMS(Cart)=  0.00001793 RMS(Int)=  0.01736185
+ Iteration 14 RMS(Cart)=  0.00001020 RMS(Int)=  0.01736673
+ Iteration 15 RMS(Cart)=  0.00000580 RMS(Int)=  0.01736951
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01737109
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01737199
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01737250
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01737279
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.067287    0.402885    0.134389
+      2          6           0       -1.411218    0.143959    0.271699
+      3          6           0       -2.264490    1.171524   -0.462076
+      4          8           0        0.570026    1.230846   -0.552948
+      5          8           0        0.789649   -0.509100    0.784650
+      6          1           0       -1.608292   -0.824009   -0.181642
+      7          1           0       -1.627584    0.029267    1.328635
+      8          1           0       -2.008851    1.210074   -1.513550
+      9          1           0       -3.314916    0.916677   -0.372748
+     10          1           0       -2.119198    2.163538   -0.050573
+     11          1           0        1.710089   -0.333961    0.614164
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507273   0.000000
+     3  C    2.526610   1.523939   0.000000
+     4  O    1.187728   2.405554   2.836593   0.000000
+     5  O    1.332803   2.352322   3.702241   2.205632   0.000000
+     6  H    2.100645   1.086884   2.119291   3.017510   2.604421
+     7  H    2.106752   1.084935   2.217441   3.132673   2.535503
+     8  H    2.770849   2.163534   1.082791   2.752052   4.008601
+     9  H    3.458390   2.153247   1.084583   3.901787   4.496651
+    10  H    2.813330   2.164208   1.083760   2.890367   4.037571
+    11  H    1.863310   3.176200   4.384297   2.260645   0.952338
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734759   0.000000
+     8  H    2.464126   3.101239   0.000000
+     9  H    2.445215   2.555248   1.758783   0.000000
+    10  H    3.033750   2.588245   1.749735   1.757328   0.000000
+    11  H    3.447478   3.432560   4.554308   5.271505   4.619828
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.564919   -0.102434    0.034655
+      2          6           0        0.687756    0.734375   -0.014612
+      3          6           0        1.961620   -0.101533    0.015727
+      4          8           0       -0.614701   -1.288074   -0.015118
+      5          8           0       -1.663038    0.652369    0.006872
+      6          1           0        0.674912    1.271291   -0.959532
+      7          1           0        0.608566    1.489738    0.760139
+      8          1           0        1.979786   -0.812911   -0.800390
+      9          1           0        2.831592    0.540631   -0.068498
+     10          1           0        2.039312   -0.659461    0.941586
+     11          1           0       -2.419004    0.073896   -0.021962
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4491336           3.8414072           2.9083270
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8036180674 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999989   -0.004315   -0.000974   -0.001293 Ang=  -0.53 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522703.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845067533     A.U. after   12 cycles
+            NFock= 12  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000987867   -0.010969519   -0.013482445
+      2        6           0.000288784   -0.002276419   -0.005657312
+      3        6          -0.000757507    0.005292609    0.007577040
+      4        8          -0.000317927    0.004354142    0.004663423
+      5        8          -0.000258598    0.002767448    0.004222440
+      6        1           0.004833144   -0.002943050    0.003506639
+      7        1          -0.004594790    0.003720538   -0.000862468
+      8        1           0.000802659   -0.000957797    0.000659736
+      9        1           0.000016324    0.000019788    0.000060720
+     10        1          -0.000845628    0.000785033   -0.000863417
+     11        1          -0.000154328    0.000207228    0.000175644
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013482445 RMS     0.004181139
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007329427 RMS     0.002551904
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01596   0.02243   0.05311   0.05809
+     Eigenvalues ---    0.06313   0.06635   0.10094   0.12316   0.15709
+     Eigenvalues ---    0.16992   0.17761   0.18742   0.22858   0.25811
+     Eigenvalues ---    0.30305   0.37676   0.39420   0.42171   0.44640
+     Eigenvalues ---    0.46762   0.46801   0.48245   0.52819   0.57346
+     Eigenvalues ---    1.109241000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.67950392D-03 EMin= 2.85468163D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04026793 RMS(Int)=  0.00191772
+ Iteration  2 RMS(Cart)=  0.00169477 RMS(Int)=  0.00054254
+ Iteration  3 RMS(Cart)=  0.00000185 RMS(Int)=  0.00054253
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054253
+ Iteration  1 RMS(Cart)=  0.00000551 RMS(Int)=  0.00000403
+ Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000450
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00000510
+ Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000552
+ Iteration  5 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000578
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84833   0.00003   0.00000  -0.00057  -0.00057   2.84777
+    R2        2.24448   0.00020   0.00000  -0.00077  -0.00077   2.24371
+    R3        2.51863  -0.00011   0.00000  -0.00044  -0.00044   2.51820
+    R4        2.87983   0.00033   0.00000  -0.00308  -0.00308   2.87674
+    R5        2.05391   0.00028   0.00000  -0.00060  -0.00060   2.05331
+    R6        2.05023  -0.00032   0.00000   0.00157   0.00157   2.05180
+    R7        2.04618  -0.00049   0.00000   0.00029   0.00029   2.04647
+    R8        2.04957  -0.00002   0.00000   0.00047   0.00047   2.05004
+    R9        2.04801   0.00028   0.00000  -0.00033  -0.00033   2.04768
+   R10        1.79966  -0.00014   0.00000  -0.00040  -0.00040   1.79926
+    A1        2.19897  -0.00003   0.00000  -0.00019  -0.00157   2.19740
+    A2        1.94943  -0.00002   0.00000   0.00353   0.00215   1.95158
+    A3        2.12931   0.00066   0.00000   0.00617   0.00480   2.13411
+    A4        1.97092   0.00072   0.00000   0.00471   0.00367   1.97459
+    A5        1.86801  -0.00437   0.00000  -0.00196  -0.00310   1.86490
+    A6        1.87814   0.00397   0.00000   0.00019  -0.00079   1.87735
+    A7        1.87355   0.00717   0.00000   0.06569   0.06586   1.93941
+    A8        2.01384  -0.00723   0.00000  -0.06216  -0.06195   1.95189
+    A9        1.85046  -0.00032   0.00000  -0.00265  -0.00156   1.84889
+   A10        1.93841  -0.00235   0.00000  -0.00074  -0.00074   1.93767
+   A11        1.92217  -0.00004   0.00000   0.00010   0.00010   1.92226
+   A12        1.93833   0.00246   0.00000   0.00209   0.00209   1.94042
+   A13        1.89336   0.00077   0.00000  -0.00139  -0.00140   1.89197
+   A14        1.88019  -0.00006   0.00000  -0.00111  -0.00111   1.87907
+   A15        1.88983  -0.00077   0.00000   0.00100   0.00100   1.89083
+   A16        1.88668  -0.00018   0.00000   0.00073   0.00073   1.88741
+    D1       -0.11111  -0.00110   0.00000   0.09659   0.09653  -0.01459
+    D2        1.94683   0.00531   0.00000   0.17860   0.17844   2.12526
+    D3       -2.35395   0.00473   0.00000   0.17470   0.17479  -2.17916
+    D4        3.14159  -0.00733   0.00000   0.00000   0.00000  -3.14159
+    D5       -1.08366  -0.00092   0.00000   0.08201   0.08191  -1.00174
+    D6        0.89876  -0.00151   0.00000   0.07811   0.07826   0.97702
+    D7        3.07305   0.00317   0.00000   0.05813   0.05829   3.13134
+    D8        0.03745  -0.00273   0.00000  -0.03355  -0.03372   0.00373
+    D9        0.99754   0.00008   0.00000   0.03635   0.03640   1.03393
+   D10        3.09538  -0.00051   0.00000   0.03419   0.03424   3.12961
+   D11       -1.09444   0.00008   0.00000   0.03685   0.03690  -1.05754
+   D12       -1.05715   0.00042   0.00000  -0.00612  -0.00676  -1.06391
+   D13        1.04069  -0.00017   0.00000  -0.00828  -0.00892   1.03177
+   D14        3.13406   0.00043   0.00000  -0.00562  -0.00625   3.12781
+   D15       -3.11531   0.00016   0.00000  -0.01132  -0.01074  -3.12605
+   D16       -1.01747  -0.00043   0.00000  -0.01348  -0.01290  -1.03037
+   D17        1.07589   0.00016   0.00000  -0.01082  -0.01023   1.06566
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004779     0.000450     NO
+ RMS     Force            0.001924     0.000300     NO
+ Maximum Displacement     0.127614     0.001800     NO
+ RMS     Displacement     0.040275     0.001200     NO
+ Predicted change in Energy=-1.474339D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068220    0.386806    0.114100
+      2          6           0       -1.410741    0.129966    0.247049
+      3          6           0       -2.264736    1.168703   -0.466490
+      4          8           0        0.568420    1.281291   -0.485418
+      5          8           0        0.790202   -0.536851    0.747621
+      6          1           0       -1.594242   -0.865680   -0.147463
+      7          1           0       -1.640223    0.077563    1.306990
+      8          1           0       -2.036207    1.199022   -1.524614
+      9          1           0       -3.316803    0.931101   -0.350026
+     10          1           0       -2.092614    2.160101   -0.064417
+     11          1           0        1.711223   -0.330320    0.622669
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506973   0.000000
+     3  C    2.528069   1.522308   0.000000
+     4  O    1.187318   2.403983   2.835455   0.000000
+     5  O    1.332572   2.353586   3.703461   2.207988   0.000000
+     6  H    2.097837   1.086565   2.165654   3.066074   2.568049
+     7  H    2.106513   1.085763   2.173898   3.088655   2.568533
+     8  H    2.788134   2.161684   1.082946   2.805491   4.020558
+     9  H    3.459776   2.152066   1.084833   3.903322   4.497466
+    10  H    2.801008   2.164119   1.083585   2.833840   4.030333
+    11  H    1.863430   3.177989   4.386524   2.265203   0.952129
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734144   0.000000
+     8  H    2.520887   3.071230   0.000000
+     9  H    2.497332   2.507020   1.758227   0.000000
+    10  H    3.067674   2.534242   1.749008   1.758025   0.000000
+    11  H    3.435960   3.444830   4.581805   5.274312   4.598202
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566168   -0.102731    0.004768
+      2          6           0        0.687874    0.732916   -0.001779
+      3          6           0        1.961898   -0.100311    0.001952
+      4          8           0       -0.612299   -1.289134   -0.001889
+      5          8           0       -1.664323    0.652115    0.001323
+      6          1           0        0.638287    1.368455   -0.881696
+      7          1           0        0.640324    1.401848    0.852125
+      8          1           0        2.003050   -0.750963   -0.862762
+      9          1           0        2.831896    0.547511   -0.015211
+     10          1           0        2.018930   -0.724342    0.885971
+     11          1           0       -2.421141    0.074402   -0.003546
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4510582           3.8400538           2.9069902
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7998340053 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999954   -0.009590   -0.000267   -0.000365 Ang=  -1.10 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522732.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846524025     A.U. after   12 cycles
+            NFock= 12  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000260110   -0.000738923   -0.001160622
+      2        6           0.000662508   -0.001592262   -0.000280148
+      3        6          -0.000401005    0.001007109    0.000383329
+      4        8           0.000674505    0.000749424    0.000327043
+      5        8          -0.000458855    0.000414886    0.000384694
+      6        1          -0.000233806    0.000020423    0.000580678
+      7        1          -0.000256865    0.000251521   -0.000074039
+      8        1          -0.000000964   -0.000029932   -0.000077038
+      9        1           0.000189295   -0.000005610    0.000005353
+     10        1           0.000008069   -0.000211559   -0.000055799
+     11        1           0.000077228    0.000134924   -0.000033451
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001592262 RMS     0.000511462
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000741353 RMS     0.000314187
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.46D-03 DEPred=-1.47D-03 R= 9.88D-01
+ TightC=F SS=  1.41D+00  RLast= 3.19D-01 DXNew= 2.7941D+00 9.5690D-01
+ Trust test= 9.88D-01 RLast= 3.19D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00286   0.01587   0.02243   0.05347   0.05763
+     Eigenvalues ---    0.06318   0.06623   0.10200   0.12372   0.15716
+     Eigenvalues ---    0.16995   0.17760   0.18829   0.22883   0.25782
+     Eigenvalues ---    0.30334   0.37707   0.39434   0.42176   0.44655
+     Eigenvalues ---    0.46764   0.46831   0.48261   0.52826   0.57343
+     Eigenvalues ---    1.109281000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.66975660D-05 EMin= 2.85507603D-03
+ Quartic linear search produced a step of  0.09848.
+ Iteration  1 RMS(Cart)=  0.00795019 RMS(Int)=  0.00008894
+ Iteration  2 RMS(Cart)=  0.00005603 RMS(Int)=  0.00006521
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006521
+ Iteration  1 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000041
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84777   0.00017  -0.00006   0.00046   0.00041   2.84818
+    R2        2.24371   0.00068  -0.00008   0.00053   0.00046   2.24416
+    R3        2.51820  -0.00042  -0.00004  -0.00053  -0.00057   2.51763
+    R4        2.87674   0.00051  -0.00030   0.00217   0.00187   2.87861
+    R5        2.05331  -0.00019  -0.00006  -0.00103  -0.00109   2.05222
+    R6        2.05180  -0.00003   0.00015  -0.00008   0.00008   2.05187
+    R7        2.04647   0.00007   0.00003   0.00047   0.00050   2.04697
+    R8        2.05004  -0.00018   0.00005  -0.00029  -0.00025   2.04979
+    R9        2.04768  -0.00021  -0.00003  -0.00076  -0.00079   2.04689
+   R10        1.79926   0.00011  -0.00004   0.00025   0.00022   1.79948
+    A1        2.19740   0.00074  -0.00015   0.00337   0.00305   2.20046
+    A2        1.95158  -0.00048   0.00021  -0.00217  -0.00212   1.94946
+    A3        2.13411  -0.00025   0.00047  -0.00114  -0.00083   2.13327
+    A4        1.97459  -0.00044   0.00036  -0.00254  -0.00232   1.97228
+    A5        1.86490   0.00035  -0.00031   0.00949   0.00905   1.87396
+    A6        1.87735   0.00025  -0.00008  -0.00353  -0.00374   1.87361
+    A7        1.93941   0.00039   0.00649  -0.00081   0.00568   1.94509
+    A8        1.95189  -0.00036  -0.00610  -0.00077  -0.00687   1.94502
+    A9        1.84889  -0.00016  -0.00015  -0.00142  -0.00145   1.84745
+   A10        1.93767   0.00001  -0.00007   0.00128   0.00121   1.93888
+   A11        1.92226  -0.00007   0.00001  -0.00049  -0.00048   1.92179
+   A12        1.94042  -0.00005   0.00021  -0.00180  -0.00159   1.93882
+   A13        1.89197   0.00002  -0.00014  -0.00029  -0.00042   1.89154
+   A14        1.87907   0.00004  -0.00011   0.00053   0.00042   1.87949
+   A15        1.89083   0.00006   0.00010   0.00081   0.00090   1.89174
+   A16        1.88741  -0.00019   0.00007  -0.00094  -0.00087   1.88654
+    D1       -0.01459  -0.00003   0.00951   0.00526   0.01477   0.00018
+    D2        2.12526   0.00044   0.01757   0.00929   0.02685   2.15211
+    D3       -2.17916   0.00054   0.01721   0.01052   0.02774  -2.15142
+    D4       -3.14159  -0.00072   0.00000   0.00000  -0.00000  -3.14159
+    D5       -1.00174  -0.00026   0.00807   0.00403   0.01209  -0.98965
+    D6        0.97702  -0.00015   0.00771   0.00526   0.01297   0.98999
+    D7        3.13134   0.00038   0.00574   0.00454   0.01028  -3.14156
+    D8        0.00373  -0.00030  -0.00332  -0.00054  -0.00386  -0.00014
+    D9        1.03393   0.00025   0.00358   0.00798   0.01157   1.04550
+   D10        3.12961   0.00024   0.00337   0.00813   0.01150   3.14112
+   D11       -1.05754   0.00023   0.00363   0.00766   0.01129  -1.04625
+   D12       -1.06391  -0.00018  -0.00067  -0.00192  -0.00265  -1.06656
+   D13        1.03177  -0.00019  -0.00088  -0.00177  -0.00271   1.02906
+   D14        3.12781  -0.00020  -0.00062  -0.00224  -0.00293   3.12488
+   D15       -3.12605  -0.00001  -0.00106   0.00091  -0.00008  -3.12613
+   D16       -1.03037  -0.00002  -0.00127   0.00106  -0.00014  -1.03051
+   D17        1.06566  -0.00003  -0.00101   0.00059  -0.00035   1.06531
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000741     0.000450     NO
+ RMS     Force            0.000269     0.000300     YES
+ Maximum Displacement     0.025207     0.001800     NO
+ RMS     Displacement     0.007948     0.001200     NO
+ Predicted change in Energy=-2.505007D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.068227    0.385985    0.110882
+      2          6           0       -1.410406    0.125337    0.242511
+      3          6           0       -2.264181    1.167693   -0.468117
+      4          8           0        0.569621    1.291004   -0.472079
+      5          8           0        0.789576   -0.539962    0.741136
+      6          1           0       -1.599311   -0.872293   -0.142738
+      7          1           0       -1.638345    0.081727    1.303224
+      8          1           0       -2.043202    1.195600   -1.528178
+      9          1           0       -3.316432    0.935365   -0.344136
+     10          1           0       -2.083455    2.157934   -0.068104
+     11          1           0        1.710409   -0.326689    0.625598
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507189   0.000000
+     3  C    2.527140   1.523296   0.000000
+     4  O    1.187560   2.406226   2.836487   0.000000
+     5  O    1.332270   2.351844   3.701866   2.207421   0.000000
+     6  H    2.104345   1.085987   2.170130   3.081004   2.568747
+     7  H    2.103958   1.085803   2.169940   3.080449   2.568510
+     8  H    2.792871   2.163616   1.083209   2.819803   4.023257
+     9  H    3.459014   2.152495   1.084702   3.904389   4.495966
+    10  H    2.793130   2.163545   1.083166   2.820208   4.023409
+    11  H    1.862686   3.176565   4.384832   2.263454   0.952243
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.732767   0.000000
+     8  H    2.528372   3.069440   0.000000
+     9  H    2.501338   2.501693   1.758065   0.000000
+    10  H    3.069566   2.527706   1.749149   1.758153   0.000000
+    11  H    3.441260   3.440949   4.587560   5.272788   4.587807
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.565682   -0.102952   -0.000054
+      2          6           0        0.687862    0.733855    0.000044
+      3          6           0        1.961458   -0.101839   -0.000009
+      4          8           0       -0.614409   -1.289512    0.000008
+      5          8           0       -1.662597    0.653169   -0.000008
+      6          1           0        0.641612    1.387176   -0.866212
+      7          1           0        0.641422    1.386520    0.866555
+      8          1           0        2.009309   -0.739324   -0.874459
+      9          1           0        2.832071    0.545163   -0.000419
+     10          1           0        2.009581   -0.738891    0.874690
+     11          1           0       -2.419778    0.075722   -0.000044
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4367186           3.8427835           2.9073591
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7935453027 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001851    0.000198    0.000388 Ang=  -0.22 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522732.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846547900     A.U. after   11 cycles
+            NFock= 11  Conv=0.38D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000053082   -0.000274286    0.000180052
+      2        6           0.000059530    0.000152387   -0.000198230
+      3        6          -0.000251080    0.000008994   -0.000060249
+      4        8          -0.000046965    0.000077585   -0.000060384
+      5        8           0.000086718   -0.000007553   -0.000001993
+      6        1           0.000074119    0.000032159   -0.000022703
+      7        1           0.000020905    0.000017426    0.000108724
+      8        1           0.000012485   -0.000016423    0.000046167
+      9        1           0.000070271    0.000044341   -0.000010102
+     10        1           0.000005106   -0.000020128    0.000005891
+     11        1           0.000021993   -0.000014503    0.000012826
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000274286 RMS     0.000094264
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000229583 RMS     0.000067483
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.39D-05 DEPred=-2.51D-05 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 5.26D-02 DXNew= 2.7941D+00 1.5790D-01
+ Trust test= 9.53D-01 RLast= 5.26D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01562   0.02243   0.05360   0.05758
+     Eigenvalues ---    0.06319   0.06629   0.10274   0.12343   0.15717
+     Eigenvalues ---    0.16998   0.17758   0.18829   0.22942   0.26869
+     Eigenvalues ---    0.30359   0.37779   0.39425   0.42198   0.44671
+     Eigenvalues ---    0.46755   0.46791   0.48285   0.52954   0.57394
+     Eigenvalues ---    1.107371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.29181850D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98845    0.01155
+ Iteration  1 RMS(Cart)=  0.00041278 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000018
+ Iteration  1 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000025
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84818  -0.00004  -0.00000  -0.00017  -0.00018   2.84800
+    R2        2.24416   0.00007  -0.00001   0.00008   0.00007   2.24423
+    R3        2.51763   0.00008   0.00001   0.00005   0.00005   2.51768
+    R4        2.87861   0.00011  -0.00002   0.00010   0.00007   2.87869
+    R5        2.05222  -0.00003   0.00001  -0.00005  -0.00004   2.05218
+    R6        2.05187   0.00010  -0.00000   0.00026   0.00026   2.05213
+    R7        2.04697  -0.00004  -0.00001  -0.00008  -0.00008   2.04689
+    R8        2.04979  -0.00008   0.00000  -0.00017  -0.00017   2.04962
+    R9        2.04689  -0.00002   0.00001  -0.00003  -0.00002   2.04687
+   R10        1.79948   0.00002  -0.00000   0.00003   0.00003   1.79950
+    A1        2.20046  -0.00018  -0.00004  -0.00055  -0.00058   2.19987
+    A2        1.94946   0.00017   0.00002   0.00047   0.00049   1.94995
+    A3        2.13327   0.00001   0.00001   0.00008   0.00009   2.13336
+    A4        1.97228   0.00023   0.00003   0.00078   0.00081   1.97309
+    A5        1.87396  -0.00012  -0.00010  -0.00064  -0.00075   1.87321
+    A6        1.87361  -0.00010   0.00004  -0.00034  -0.00030   1.87332
+    A7        1.94509  -0.00003  -0.00007   0.00008   0.00002   1.94511
+    A8        1.94502  -0.00004   0.00008  -0.00014  -0.00006   1.94496
+    A9        1.84745   0.00005   0.00002   0.00019   0.00020   1.84765
+   A10        1.93888  -0.00004  -0.00001  -0.00017  -0.00018   1.93870
+   A11        1.92179   0.00005   0.00001   0.00016   0.00017   1.92195
+   A12        1.93882  -0.00002   0.00002  -0.00015  -0.00013   1.93869
+   A13        1.89154   0.00001   0.00000   0.00012   0.00012   1.89167
+   A14        1.87949   0.00002  -0.00000   0.00006   0.00006   1.87955
+   A15        1.89174  -0.00001  -0.00001  -0.00001  -0.00002   1.89171
+   A16        1.88654   0.00004   0.00001   0.00009   0.00010   1.88664
+    D1        0.00018  -0.00000  -0.00017  -0.00001  -0.00018   0.00000
+    D2        2.15211   0.00002  -0.00031   0.00015  -0.00016   2.15195
+    D3       -2.15142  -0.00003  -0.00032  -0.00010  -0.00042  -2.15184
+    D4       -3.14159   0.00001   0.00000   0.00000  -0.00000  -3.14159
+    D5       -0.98965   0.00003  -0.00014   0.00016   0.00002  -0.98964
+    D6        0.98999  -0.00002  -0.00015  -0.00009  -0.00024   0.98975
+    D7       -3.14156  -0.00000  -0.00012  -0.00006  -0.00018   3.14145
+    D8       -0.00014   0.00000   0.00004  -0.00005  -0.00001  -0.00014
+    D9        1.04550  -0.00002  -0.00013   0.00023   0.00010   1.04560
+   D10        3.14112  -0.00000  -0.00013   0.00038   0.00024   3.14136
+   D11       -1.04625  -0.00000  -0.00013   0.00037   0.00024  -1.04601
+   D12       -1.06656   0.00000   0.00003   0.00045   0.00048  -1.06608
+   D13        1.02906   0.00001   0.00003   0.00059   0.00062   1.02968
+   D14        3.12488   0.00002   0.00003   0.00058   0.00062   3.12550
+   D15       -3.12613  -0.00001   0.00000   0.00025   0.00025  -3.12588
+   D16       -1.03051   0.00000   0.00000   0.00039   0.00039  -1.03012
+   D17        1.06531   0.00001   0.00000   0.00038   0.00038   1.06570
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000230     0.000450     YES
+ RMS     Force            0.000068     0.000300     YES
+ Maximum Displacement     0.001209     0.001800     YES
+ RMS     Displacement     0.000413     0.001200     YES
+ Predicted change in Energy=-3.146011D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5072         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1876         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3323         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5233         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.086          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0858         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0832         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0847         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0832         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9522         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              126.0768         -DE/DX =   -0.0002              !
+ ! A2    A(2,1,5)              111.6957         -DE/DX =    0.0002              !
+ ! A3    A(4,1,5)              122.2275         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              113.0031         -DE/DX =    0.0002              !
+ ! A5    A(1,2,6)              107.3697         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              107.3502         -DE/DX =   -0.0001              !
+ ! A7    A(3,2,6)              111.4456         -DE/DX =    0.0                 !
+ ! A8    A(3,2,7)              111.4415         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              105.851          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0896         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1102         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0864         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3775         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.687          -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3885         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0908         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)              0.0102         -DE/DX =    0.0                 !
+ ! D2    D(4,1,2,6)            123.3071         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -123.2674         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -179.9999         -DE/DX =    0.0                 !
+ ! D5    D(5,1,2,6)            -56.703          -DE/DX =    0.0                 !
+ ! D6    D(5,1,2,7)             56.7225         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)           180.0019         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)            -0.0078         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             59.9027         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)            179.9727         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -59.9455         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -61.1092         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.9608         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.0426         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.1138         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.0438         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.0379         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02748871 RMS(Int)=  0.02007252
+ Iteration  2 RMS(Cart)=  0.00081431 RMS(Int)=  0.02006676
+ Iteration  3 RMS(Cart)=  0.00000285 RMS(Int)=  0.02006676
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006676
+ Iteration  1 RMS(Cart)=  0.01563893 RMS(Int)=  0.01140841
+ Iteration  2 RMS(Cart)=  0.00890393 RMS(Int)=  0.01273061
+ Iteration  3 RMS(Cart)=  0.00506744 RMS(Int)=  0.01444602
+ Iteration  4 RMS(Cart)=  0.00288320 RMS(Int)=  0.01563340
+ Iteration  5 RMS(Cart)=  0.00164016 RMS(Int)=  0.01636126
+ Iteration  6 RMS(Cart)=  0.00093294 RMS(Int)=  0.01678980
+ Iteration  7 RMS(Cart)=  0.00053063 RMS(Int)=  0.01703784
+ Iteration  8 RMS(Cart)=  0.00030180 RMS(Int)=  0.01718024
+ Iteration  9 RMS(Cart)=  0.00017165 RMS(Int)=  0.01726165
+ Iteration 10 RMS(Cart)=  0.00009762 RMS(Int)=  0.01730808
+ Iteration 11 RMS(Cart)=  0.00005552 RMS(Int)=  0.01733453
+ Iteration 12 RMS(Cart)=  0.00003158 RMS(Int)=  0.01734959
+ Iteration 13 RMS(Cart)=  0.00001796 RMS(Int)=  0.01735815
+ Iteration 14 RMS(Cart)=  0.00001021 RMS(Int)=  0.01736303
+ Iteration 15 RMS(Cart)=  0.00000581 RMS(Int)=  0.01736580
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01736738
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01736827
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01736878
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736907
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.065853    0.423439    0.171743
+      2          6           0       -1.412734    0.158940    0.294902
+      3          6           0       -2.261628    1.156388   -0.483310
+      4          8           0        0.567610    1.338656   -0.394860
+      5          8           0        0.787519   -0.576517    0.677868
+      6          1           0       -1.602936   -0.827022   -0.118752
+      7          1           0       -1.637900    0.085910    1.354766
+      8          1           0       -2.002806    1.151039   -1.535195
+      9          1           0       -3.312702    0.905915   -0.388440
+     10          1           0       -2.115853    2.164060   -0.113454
+     11          1           0        1.708075   -0.379107    0.534731
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507098   0.000000
+     3  C    2.526554   1.523528   0.000000
+     4  O    1.187612   2.406089   2.836483   0.000000
+     5  O    1.332995   2.351313   3.694400   2.206126   0.000000
+     6  H    2.105444   1.086005   2.121484   3.078582   2.532120
+     7  H    2.101485   1.085976   2.216638   3.081369   2.603777
+     8  H    2.778918   2.163724   1.083273   2.818262   3.958284
+     9  H    3.458499   2.152860   1.084663   3.904373   4.488477
+    10  H    2.805519   2.163709   1.083257   2.821605   4.070199
+    11  H    1.863528   3.175919   4.376379   2.261749   0.952304
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.733760   0.000000
+     8  H    2.465549   3.101537   0.000000
+     9  H    2.449306   2.552673   1.758113   0.000000
+    10  H    3.034746   2.588980   1.749382   1.758122   0.000000
+    11  H    3.404477   3.476240   4.516257   5.264193   4.637916
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566132   -0.102556    0.052831
+      2          6           0        0.689205    0.731184    0.071630
+      3          6           0        1.958264   -0.102750   -0.051588
+      4          8           0       -0.617322   -1.288686    0.022890
+      5          8           0       -1.657529    0.655296   -0.053892
+      6          1           0        0.650273    1.398106   -0.784588
+      7          1           0        0.636915    1.369183    0.948880
+      8          1           0        1.953262   -0.687348   -0.963564
+      9          1           0        2.829536    0.543176   -0.064167
+     10          1           0        2.054798   -0.790410    0.779825
+     11          1           0       -2.414001    0.079138   -0.105607
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4004357           3.8483877           2.9150289
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8244786261 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.79D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999991   -0.004096   -0.000977    0.000743 Ang=  -0.49 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522717.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844950540     A.U. after   12 cycles
+            NFock= 12  Conv=0.53D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000699919   -0.009478053   -0.015264958
+      2        6           0.000450253   -0.003892663   -0.005221495
+      3        6          -0.000850782    0.005985060    0.007665766
+      4        8          -0.000164493    0.003653685    0.005229700
+      5        8           0.000071241    0.002616409    0.004939267
+      6        1           0.004632828   -0.002651966    0.003602294
+      7        1          -0.004803126    0.003757595   -0.001068200
+      8        1           0.000812348   -0.000966852    0.000690506
+      9        1           0.000071805    0.000027818    0.000061190
+     10        1          -0.000836691    0.000767609   -0.000862049
+     11        1          -0.000083303    0.000181358    0.000227980
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015264958 RMS     0.004324884
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007906635 RMS     0.002642849
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01553   0.02244   0.05320   0.05799
+     Eigenvalues ---    0.06318   0.06632   0.10253   0.12397   0.15710
+     Eigenvalues ---    0.16998   0.17743   0.18846   0.22931   0.26849
+     Eigenvalues ---    0.30332   0.37761   0.39410   0.42195   0.44669
+     Eigenvalues ---    0.46732   0.46784   0.48271   0.52951   0.57394
+     Eigenvalues ---    1.107351000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.72668227D-03 EMin= 2.85255261D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04145415 RMS(Int)=  0.00204057
+ Iteration  2 RMS(Cart)=  0.00180393 RMS(Int)=  0.00056891
+ Iteration  3 RMS(Cart)=  0.00000215 RMS(Int)=  0.00056891
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056891
+ Iteration  1 RMS(Cart)=  0.00000445 RMS(Int)=  0.00000325
+ Iteration  2 RMS(Cart)=  0.00000253 RMS(Int)=  0.00000363
+ Iteration  3 RMS(Cart)=  0.00000144 RMS(Int)=  0.00000411
+ Iteration  4 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000445
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84800   0.00038   0.00000  -0.00015  -0.00015   2.84785
+    R2        2.24426   0.00025   0.00000   0.00033   0.00033   2.24459
+    R3        2.51900  -0.00014   0.00000  -0.00103  -0.00103   2.51797
+    R4        2.87905   0.00039   0.00000   0.00020   0.00020   2.87925
+    R5        2.05225   0.00022   0.00000  -0.00151  -0.00151   2.05074
+    R6        2.05220  -0.00030   0.00000   0.00275   0.00275   2.05495
+    R7        2.04709  -0.00047   0.00000   0.00012   0.00012   2.04721
+    R8        2.04972  -0.00007   0.00000  -0.00092  -0.00092   2.04880
+    R9        2.04706   0.00031   0.00000  -0.00111  -0.00111   2.04594
+   R10        1.79959  -0.00008   0.00000  -0.00003  -0.00003   1.79956
+    A1        2.20029  -0.00032   0.00000  -0.00141  -0.00288   2.19742
+    A2        1.94815   0.00059   0.00000   0.00598   0.00451   1.95267
+    A3        2.13000   0.00033   0.00000   0.00455   0.00309   2.13310
+    A4        1.97143   0.00023   0.00000   0.00350   0.00241   1.97385
+    A5        1.87552  -0.00413   0.00000  -0.00007  -0.00119   1.87433
+    A6        1.87022   0.00428   0.00000   0.00044  -0.00065   1.86957
+    A7        1.87784   0.00735   0.00000   0.06480   0.06497   1.94281
+    A8        2.01198  -0.00747   0.00000  -0.06463  -0.06444   1.94755
+    A9        1.84873  -0.00032   0.00000  -0.00067   0.00046   1.84919
+   A10        1.93867  -0.00239   0.00000  -0.00202  -0.00202   1.93666
+   A11        1.92205  -0.00005   0.00000   0.00067   0.00067   1.92272
+   A12        1.93867   0.00244   0.00000   0.00040   0.00040   1.93907
+   A13        1.89159   0.00078   0.00000  -0.00068  -0.00068   1.89091
+   A14        1.87966  -0.00002   0.00000   0.00011   0.00011   1.87977
+   A15        1.89162  -0.00076   0.00000   0.00155   0.00155   1.89317
+   A16        1.88679  -0.00013   0.00000  -0.00013  -0.00013   1.88667
+    D1        0.07115  -0.00132   0.00000   0.09945   0.09938   0.17053
+    D2        2.13953   0.00520   0.00000   0.18149   0.18133   2.32086
+    D3       -2.16341   0.00492   0.00000   0.18090   0.18099  -1.98242
+    D4       -2.96706  -0.00791   0.00000   0.00000   0.00001  -2.96706
+    D5       -0.89869  -0.00139   0.00000   0.08204   0.08196  -0.81673
+    D6        1.08157  -0.00167   0.00000   0.08145   0.08162   1.16319
+    D7        3.09215   0.00336   0.00000   0.06160   0.06176  -3.12927
+    D8        0.04913  -0.00288   0.00000  -0.03281  -0.03297   0.01616
+    D9        1.01525   0.00019   0.00000   0.03752   0.03753   1.05278
+   D10        3.11096  -0.00041   0.00000   0.03581   0.03582  -3.13641
+   D11       -1.07647   0.00018   0.00000   0.03845   0.03846  -1.03801
+   D12       -1.05178   0.00035   0.00000  -0.00680  -0.00743  -1.05921
+   D13        1.04393  -0.00025   0.00000  -0.00851  -0.00914   1.03479
+   D14        3.13969   0.00035   0.00000  -0.00586  -0.00650   3.13319
+   D15       -3.10965   0.00014   0.00000  -0.01211  -0.01148  -3.12113
+   D16       -1.01394  -0.00046   0.00000  -0.01382  -0.01319  -1.02713
+   D17        1.08182   0.00013   0.00000  -0.01118  -0.01055   1.07127
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004623     0.000450     NO
+ RMS     Force            0.001923     0.000300     NO
+ Maximum Displacement     0.145043     0.001800     NO
+ RMS     Displacement     0.041434     0.001200     NO
+ Predicted change in Energy=-1.507813D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.066653    0.407359    0.149858
+      2          6           0       -1.412161    0.143216    0.270018
+      3          6           0       -2.263341    1.153994   -0.488452
+      4          8           0        0.564938    1.378728   -0.318106
+      5          8           0        0.791950   -0.599220    0.635832
+      6          1           0       -1.590957   -0.867136   -0.083381
+      7          1           0       -1.650741    0.135337    1.330926
+      8          1           0       -2.031986    1.138951   -1.546691
+      9          1           0       -3.315558    0.923178   -0.365958
+     10          1           0       -2.088485    2.159628   -0.127489
+     11          1           0        1.712187   -0.372334    0.543444
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507017   0.000000
+     3  C    2.528592   1.523634   0.000000
+     4  O    1.187786   2.404433   2.842303   0.000000
+     5  O    1.332451   2.354386   3.697645   2.207670   0.000000
+     6  H    2.103903   1.085205   2.168214   3.122000   2.503456
+     7  H    2.101989   1.087431   2.173264   3.028953   2.643760
+     8  H    2.796031   2.162430   1.083337   2.882867   3.969792
+     9  H    3.459984   2.153074   1.084178   3.907437   4.493651
+    10  H    2.791414   2.163642   1.082667   2.772507   4.060887
+    11  H    1.862958   3.178380   4.381702   2.263772   0.952286
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734586   0.000000
+     8  H    2.521936   3.071362   0.000000
+     9  H    2.501864   2.504341   1.757341   0.000000
+    10  H    3.067699   2.533051   1.749031   1.758233   0.000000
+    11  H    3.398308   3.491008   4.546589   5.271013   4.615852
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566455   -0.102026    0.021817
+      2          6           0        0.690401    0.727104    0.084728
+      3          6           0        1.960627   -0.100783   -0.065570
+      4          8           0       -0.619607   -1.288537    0.036032
+      5          8           0       -1.658519    0.657059   -0.059497
+      6          1           0        0.618852    1.483886   -0.689759
+      7          1           0        0.672499    1.264301    1.030035
+      8          1           0        1.977456   -0.615175   -1.018847
+      9          1           0        2.833313    0.539974   -0.008210
+     10          1           0        2.032662   -0.849031    0.713600
+     11          1           0       -2.417214    0.082096   -0.084956
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.4032875           3.8383696           2.9115835
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7630988255 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.72D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999949   -0.010058   -0.000224    0.000279 Ang=  -1.15 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846417616     A.U. after   12 cycles
+            NFock= 12  Conv=0.70D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000263512   -0.000133023   -0.001787763
+      2        6           0.000154252   -0.001584009   -0.000255230
+      3        6           0.000480275    0.000688397    0.000932025
+      4        8           0.000157651    0.000113579    0.000576698
+      5        8          -0.000360696    0.000636773    0.000843536
+      6        1          -0.000273795   -0.000061679    0.000387492
+      7        1          -0.000114128    0.000315498   -0.000572978
+      8        1          -0.000058778   -0.000006863   -0.000170057
+      9        1          -0.000204796   -0.000120832    0.000047302
+     10        1          -0.000003889    0.000105596    0.000015556
+     11        1          -0.000039607    0.000046562   -0.000016582
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001787763 RMS     0.000546292
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001153456 RMS     0.000345691
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.51D-03 R= 9.73D-01
+ TightC=F SS=  1.41D+00  RLast= 3.27D-01 DXNew= 2.7941D+00 9.8134D-01
+ Trust test= 9.73D-01 RLast= 3.27D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01593   0.02242   0.05360   0.05760
+     Eigenvalues ---    0.06333   0.06624   0.10314   0.12405   0.15714
+     Eigenvalues ---    0.16997   0.17758   0.18851   0.22940   0.26859
+     Eigenvalues ---    0.30356   0.37783   0.39416   0.42202   0.44669
+     Eigenvalues ---    0.46781   0.46791   0.48283   0.52955   0.57395
+     Eigenvalues ---    1.107431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.81609864D-05 EMin= 2.85276798D-03
+ Quartic linear search produced a step of  0.08338.
+ Iteration  1 RMS(Cart)=  0.00692956 RMS(Int)=  0.00007025
+ Iteration  2 RMS(Cart)=  0.00004019 RMS(Int)=  0.00005592
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005592
+ Iteration  1 RMS(Cart)=  0.00000104 RMS(Int)=  0.00000076
+ Iteration  2 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000085
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84785   0.00017  -0.00001   0.00056   0.00054   2.84839
+    R2        2.24459  -0.00007   0.00003  -0.00009  -0.00006   2.24453
+    R3        2.51797  -0.00043  -0.00009  -0.00053  -0.00062   2.51735
+    R4        2.87925  -0.00009   0.00002   0.00045   0.00047   2.87972
+    R5        2.05074  -0.00002  -0.00013  -0.00054  -0.00067   2.05007
+    R6        2.05495  -0.00054   0.00023  -0.00117  -0.00094   2.05401
+    R7        2.04721   0.00015   0.00001   0.00056   0.00057   2.04779
+    R8        2.04880   0.00023  -0.00008   0.00059   0.00051   2.04931
+    R9        2.04594   0.00010  -0.00009   0.00012   0.00003   2.04597
+   R10        1.79956  -0.00003  -0.00000  -0.00001  -0.00002   1.79955
+    A1        2.19742   0.00044  -0.00024   0.00190   0.00152   2.19894
+    A2        1.95267  -0.00041   0.00038  -0.00160  -0.00136   1.95130
+    A3        2.13310  -0.00003   0.00026  -0.00029  -0.00018   2.13292
+    A4        1.97385  -0.00053   0.00020  -0.00208  -0.00200   1.97185
+    A5        1.87433   0.00039  -0.00010   0.00785   0.00765   1.88198
+    A6        1.86957   0.00027  -0.00005  -0.00322  -0.00339   1.86618
+    A7        1.94281   0.00053   0.00542  -0.00093   0.00450   1.94730
+    A8        1.94755  -0.00052  -0.00537  -0.00097  -0.00635   1.94120
+    A9        1.84919  -0.00010   0.00004  -0.00032  -0.00017   1.84902
+   A10        1.93666   0.00010  -0.00017   0.00178   0.00161   1.93827
+   A11        1.92272  -0.00014   0.00006  -0.00080  -0.00075   1.92197
+   A12        1.93907   0.00006   0.00003  -0.00065  -0.00062   1.93845
+   A13        1.89091  -0.00002  -0.00006  -0.00078  -0.00084   1.89007
+   A14        1.87977  -0.00003   0.00001   0.00019   0.00020   1.87997
+   A15        1.89317   0.00003   0.00013   0.00026   0.00039   1.89356
+   A16        1.88667  -0.00010  -0.00001  -0.00022  -0.00023   1.88644
+    D1        0.17053  -0.00027   0.00829   0.00384   0.01212   0.18265
+    D2        2.32086   0.00035   0.01512   0.00691   0.02203   2.34288
+    D3       -1.98242   0.00055   0.01509   0.00872   0.02381  -1.95861
+    D4       -2.96706  -0.00115   0.00000   0.00000  -0.00000  -2.96706
+    D5       -0.81673  -0.00054   0.00683   0.00307   0.00990  -0.80682
+    D6        1.16319  -0.00034   0.00681   0.00488   0.01169   1.17487
+    D7       -3.12927   0.00043   0.00515   0.00216   0.00731  -3.12196
+    D8        0.01616  -0.00042  -0.00275  -0.00153  -0.00428   0.01188
+    D9        1.05278   0.00036   0.00313   0.00834   0.01147   1.06425
+   D10       -3.13641   0.00031   0.00299   0.00799   0.01097  -3.12544
+   D11       -1.03801   0.00030   0.00321   0.00736   0.01056  -1.02745
+   D12       -1.05921  -0.00017  -0.00062   0.00030  -0.00038  -1.05959
+   D13        1.03479  -0.00022  -0.00076  -0.00006  -0.00088   1.03391
+   D14        3.13319  -0.00023  -0.00054  -0.00069  -0.00128   3.13190
+   D15       -3.12113  -0.00005  -0.00096   0.00195   0.00106  -3.12007
+   D16       -1.02713  -0.00010  -0.00110   0.00160   0.00056  -1.02657
+   D17        1.07127  -0.00012  -0.00088   0.00097   0.00015   1.07141
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000536     0.000450     NO
+ RMS     Force            0.000221     0.000300     YES
+ Maximum Displacement     0.024048     0.001800     NO
+ RMS     Displacement     0.006928     0.001200     NO
+ Predicted change in Energy=-1.782714D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.066694    0.406975    0.147637
+      2          6           0       -1.411905    0.139270    0.266151
+      3          6           0       -2.262464    1.152910   -0.489689
+      4          8           0        0.564743    1.385481   -0.305381
+      5          8           0        0.792154   -0.600681    0.630222
+      6          1           0       -1.595120   -0.872359   -0.080170
+      7          1           0       -1.649456    0.139319    1.326810
+      8          1           0       -2.038720    1.135410   -1.549835
+      9          1           0       -3.315180    0.926951   -0.360207
+     10          1           0       -2.080355    2.158125   -0.131116
+     11          1           0        1.712109   -0.369701    0.545577
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507304   0.000000
+     3  C    2.527367   1.523880   0.000000
+     4  O    1.187752   2.405583   2.842739   0.000000
+     5  O    1.332123   2.353286   3.695941   2.207241   0.000000
+     6  H    2.109554   1.084850   2.171352   3.132663   2.505503
+     7  H    2.099347   1.086935   2.168598   3.019875   2.644673
+     8  H    2.800857   2.164024   1.083641   2.896416   3.972469
+     9  H    3.459097   2.152956   1.084451   3.907309   4.492750
+    10  H    2.784610   2.163429   1.082680   2.761140   4.054869
+    11  H    1.862518   3.177514   4.380338   2.263016   0.952278
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.733793   0.000000
+     8  H    2.527416   3.069009   0.000000
+     9  H    2.504904   2.498205   1.757276   0.000000
+    10  H    3.069509   2.527212   1.749413   1.758711   0.000000
+    11  H    3.403232   3.488488   4.552454   5.270236   4.607668
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566083   -0.102227    0.017946
+      2          6           0        0.690472    0.727450    0.086319
+      3          6           0        1.959847   -0.101591   -0.067267
+      4          8           0       -0.621107   -1.288541    0.037574
+      5          8           0       -1.657202    0.657943   -0.060492
+      6          1           0        0.622167    1.497109   -0.675165
+      7          1           0        0.673953    1.248719    1.039962
+      8          1           0        1.983580   -0.602920   -1.027676
+      9          1           0        2.833438    0.536871    0.005106
+     10          1           0        2.024452   -0.860514    0.702186
+     11          1           0       -2.416540    0.083723   -0.083062
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.3948547           3.8406122           2.9125448
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7721454277 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.71D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001614    0.000172    0.000328 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846434830     A.U. after   11 cycles
+            NFock= 11  Conv=0.54D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000108469   -0.000233687   -0.000443945
+      2        6          -0.000029323   -0.000155980   -0.000388240
+      3        6           0.000075746    0.000219442    0.000416337
+      4        8          -0.000117394   -0.000057576    0.000010599
+      5        8          -0.000017790    0.000235088    0.000482268
+      6        1           0.000035144   -0.000008615   -0.000029231
+      7        1           0.000021612    0.000019579   -0.000054790
+      8        1          -0.000015097   -0.000012273   -0.000004386
+      9        1          -0.000069093   -0.000001052   -0.000004630
+     10        1          -0.000005140    0.000003335    0.000019973
+     11        1           0.000012867   -0.000008263   -0.000003953
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000482268 RMS     0.000172669
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000537241 RMS     0.000130037
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.72D-05 DEPred=-1.78D-05 R= 9.66D-01
+ TightC=F SS=  1.41D+00  RLast= 4.49D-02 DXNew= 2.7941D+00 1.3479D-01
+ Trust test= 9.66D-01 RLast= 4.49D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.01608   0.02241   0.05368   0.05759
+     Eigenvalues ---    0.06324   0.06628   0.10350   0.12380   0.15726
+     Eigenvalues ---    0.16996   0.17761   0.18847   0.22977   0.27471
+     Eigenvalues ---    0.30343   0.37841   0.39372   0.42143   0.44659
+     Eigenvalues ---    0.46597   0.46792   0.48289   0.53050   0.57425
+     Eigenvalues ---    1.106891000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.96847797D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.97963    0.02037
+ Iteration  1 RMS(Cart)=  0.00023953 RMS(Int)=  0.00000022
+ Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000021
+ Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000022
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84839  -0.00003  -0.00001  -0.00004  -0.00005   2.84834
+    R2        2.24453  -0.00010   0.00000  -0.00007  -0.00007   2.24446
+    R3        2.51735  -0.00000   0.00001  -0.00006  -0.00005   2.51730
+    R4        2.87972  -0.00007  -0.00001  -0.00022  -0.00023   2.87949
+    R5        2.05007   0.00001   0.00001   0.00004   0.00006   2.05013
+    R6        2.05401  -0.00006   0.00002  -0.00013  -0.00011   2.05390
+    R7        2.04779   0.00000  -0.00001   0.00001   0.00000   2.04779
+    R8        2.04931   0.00007  -0.00001   0.00015   0.00014   2.04945
+    R9        2.04597   0.00001  -0.00000   0.00004   0.00004   2.04601
+   R10        1.79955   0.00001   0.00000   0.00002   0.00002   1.79957
+    A1        2.19894  -0.00012  -0.00003  -0.00034  -0.00037   2.19857
+    A2        1.95130   0.00005   0.00003   0.00013   0.00016   1.95146
+    A3        2.13292   0.00007   0.00000   0.00021   0.00021   2.13313
+    A4        1.97185   0.00008   0.00004   0.00028   0.00032   1.97217
+    A5        1.88198  -0.00006  -0.00016  -0.00030  -0.00045   1.88153
+    A6        1.86618  -0.00002   0.00007  -0.00004   0.00003   1.86620
+    A7        1.94730   0.00020  -0.00009   0.00006  -0.00003   1.94727
+    A8        1.94120  -0.00024   0.00013  -0.00018  -0.00005   1.94115
+    A9        1.84902   0.00003   0.00000   0.00016   0.00017   1.84919
+   A10        1.93827   0.00000  -0.00003   0.00010   0.00007   1.93834
+   A11        1.92197   0.00002   0.00002   0.00006   0.00007   1.92204
+   A12        1.93845  -0.00001   0.00001  -0.00003  -0.00002   1.93843
+   A13        1.89007  -0.00002   0.00002  -0.00014  -0.00012   1.88995
+   A14        1.87997   0.00001  -0.00000   0.00011   0.00011   1.88008
+   A15        1.89356  -0.00001  -0.00001  -0.00010  -0.00011   1.89345
+   A16        1.88644   0.00002   0.00000   0.00008   0.00009   1.88652
+    D1        0.18265  -0.00023  -0.00025  -0.00007  -0.00032   0.18233
+    D2        2.34288   0.00003  -0.00045  -0.00002  -0.00047   2.34242
+    D3       -1.95861   0.00003  -0.00048   0.00001  -0.00048  -1.95908
+    D4       -2.96706  -0.00054   0.00000   0.00000  -0.00000  -2.96706
+    D5       -0.80682  -0.00027  -0.00020   0.00005  -0.00015  -0.80697
+    D6        1.17487  -0.00028  -0.00024   0.00008  -0.00016   1.17471
+    D7       -3.12196   0.00014  -0.00015  -0.00035  -0.00050  -3.12245
+    D8        0.01188  -0.00015   0.00009  -0.00028  -0.00020   0.01168
+    D9        1.06425   0.00009  -0.00023   0.00017  -0.00006   1.06418
+   D10       -3.12544   0.00009  -0.00022   0.00010  -0.00013  -3.12556
+   D11       -1.02745   0.00008  -0.00022  -0.00002  -0.00023  -1.02768
+   D12       -1.05959  -0.00003   0.00001   0.00031   0.00032  -1.05927
+   D13        1.03391  -0.00004   0.00002   0.00023   0.00025   1.03417
+   D14        3.13190  -0.00004   0.00003   0.00012   0.00015   3.13205
+   D15       -3.12007  -0.00004  -0.00002   0.00018   0.00016  -3.11992
+   D16       -1.02657  -0.00005  -0.00001   0.00011   0.00010  -1.02648
+   D17        1.07141  -0.00005  -0.00000  -0.00001  -0.00001   1.07141
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000117     0.000450     YES
+ RMS     Force            0.000037     0.000300     YES
+ Maximum Displacement     0.000711     0.001800     YES
+ RMS     Displacement     0.000240     0.001200     YES
+ Predicted change in Energy=-9.944586D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5073         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =   -0.0001              !
+ ! R3    R(1,5)                  1.3321         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5239         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0869         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0836         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0827         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.9898         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              111.8013         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.2072         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              112.9787         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              107.8295         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              106.9242         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.5722         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.2225         -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              105.9411         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0545         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1209         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.065          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.293          -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.7145         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.4931         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.085          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             10.465          -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)            134.2373         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)           -112.2199         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -169.9999         -DE/DX =   -0.0005              !
+ ! D5    D(5,1,2,6)            -46.2276         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)             67.3153         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -178.875          -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.6805         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             60.9769         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -179.0743         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -58.8685         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -60.7098         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.2389         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.4448         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.7671         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -58.8183         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.3875         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02750325 RMS(Int)=  0.02007180
+ Iteration  2 RMS(Cart)=  0.00081149 RMS(Int)=  0.02006605
+ Iteration  3 RMS(Cart)=  0.00000282 RMS(Int)=  0.02006605
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006605
+ Iteration  1 RMS(Cart)=  0.01567499 RMS(Int)=  0.01140656
+ Iteration  2 RMS(Cart)=  0.00893263 RMS(Int)=  0.01272844
+ Iteration  3 RMS(Cart)=  0.00508583 RMS(Int)=  0.01444331
+ Iteration  4 RMS(Cart)=  0.00289402 RMS(Int)=  0.01563008
+ Iteration  5 RMS(Cart)=  0.00164626 RMS(Int)=  0.01635740
+ Iteration  6 RMS(Cart)=  0.00093629 RMS(Int)=  0.01678552
+ Iteration  7 RMS(Cart)=  0.00053244 RMS(Int)=  0.01703327
+ Iteration  8 RMS(Cart)=  0.00030277 RMS(Int)=  0.01717546
+ Iteration  9 RMS(Cart)=  0.00017216 RMS(Int)=  0.01725673
+ Iteration 10 RMS(Cart)=  0.00009789 RMS(Int)=  0.01730307
+ Iteration 11 RMS(Cart)=  0.00005566 RMS(Int)=  0.01732946
+ Iteration 12 RMS(Cart)=  0.00003165 RMS(Int)=  0.01734448
+ Iteration 13 RMS(Cart)=  0.00001800 RMS(Int)=  0.01735302
+ Iteration 14 RMS(Cart)=  0.00001023 RMS(Int)=  0.01735788
+ Iteration 15 RMS(Cart)=  0.00000582 RMS(Int)=  0.01736065
+ Iteration 16 RMS(Cart)=  0.00000331 RMS(Int)=  0.01736222
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01736311
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01736362
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01736391
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.063184    0.438959    0.210925
+      2          6           0       -1.416143    0.171115    0.319313
+      3          6           0       -2.255729    1.140505   -0.503980
+      4          8           0        0.564120    1.424139   -0.224036
+      5          8           0        0.784221   -0.625869    0.561052
+      6          1           0       -1.603304   -0.829403   -0.056167
+      7          1           0       -1.652760    0.142313    1.379764
+      8          1           0       -1.992061    1.089322   -1.553929
+      9          1           0       -3.308511    0.899200   -0.405414
+     10          1           0       -2.105365    2.161310   -0.175682
+     11          1           0        1.704848   -0.409891    0.448155
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507281   0.000000
+     3  C    2.525987   1.523953   0.000000
+     4  O    1.187732   2.405563   2.847870   0.000000
+     5  O    1.332795   2.352706   3.673645   2.206205   0.000000
+     6  H    2.111223   1.084920   2.122906   3.131191   2.474402
+     7  H    2.097295   1.086910   2.215502   3.021557   2.683146
+     8  H    2.785986   2.164214   1.083759   2.900824   3.888800
+     9  H    3.458327   2.153229   1.084571   3.912253   4.473293
+    10  H    2.796170   2.163544   1.082789   2.769821   4.081771
+    11  H    1.863299   3.177224   4.358492   2.262027   0.952337
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734524   0.000000
+     8  H    2.464940   3.101371   0.000000
+     9  H    2.453115   2.549755   1.757348   0.000000
+    10  H    3.034915   2.588554   1.749731   1.758765   0.000000
+    11  H    3.372566   3.527939   4.463532   5.251292   4.638747
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.567993   -0.101452    0.070321
+      2          6           0        0.695779    0.715284    0.158190
+      3          6           0        1.950941   -0.103587   -0.118305
+      4          8           0       -0.633236   -1.287328    0.058185
+      5          8           0       -1.640776    0.667904   -0.112896
+      6          1           0        0.640590    1.498514   -0.590513
+      7          1           0        0.677142    1.219292    1.120999
+      8          1           0        1.917513   -0.545590   -1.107269
+      9          1           0        2.830013    0.528762   -0.057800
+     10          1           0        2.056669   -0.907891    0.598877
+     11          1           0       -2.402199    0.100838   -0.187846
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2702111           3.8530989           2.9330588
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8204946545 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.74D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999983   -0.004933   -0.000937    0.002808 Ang=  -0.66 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844635958     A.U. after   12 cycles
+            NFock= 12  Conv=0.52D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000459592   -0.007464101   -0.016873047
+      2        6           0.000554828   -0.005481410   -0.004629761
+      3        6          -0.000743203    0.006564829    0.007695761
+      4        8          -0.000079853    0.002803982    0.005755169
+      5        8           0.000370125    0.002250325    0.005612469
+      6        1           0.004402662   -0.002475298    0.003710622
+      7        1          -0.004965586    0.003875207   -0.001396866
+      8        1           0.000792244   -0.000968835    0.000705875
+      9        1           0.000047560    0.000013572    0.000055262
+     10        1          -0.000822669    0.000761497   -0.000839031
+     11        1          -0.000015699    0.000120233    0.000203548
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016873047 RMS     0.004465250
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008339131 RMS     0.002724198
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.01603   0.02242   0.05333   0.05788
+     Eigenvalues ---    0.06321   0.06631   0.10336   0.12433   0.15721
+     Eigenvalues ---    0.16997   0.17747   0.18867   0.22974   0.27455
+     Eigenvalues ---    0.30321   0.37827   0.39355   0.42142   0.44658
+     Eigenvalues ---    0.46583   0.46782   0.48274   0.53047   0.57425
+     Eigenvalues ---    1.106871000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.71518365D-03 EMin= 2.85246045D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04087351 RMS(Int)=  0.00195042
+ Iteration  2 RMS(Cart)=  0.00172201 RMS(Int)=  0.00055533
+ Iteration  3 RMS(Cart)=  0.00000193 RMS(Int)=  0.00055533
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055533
+ Iteration  1 RMS(Cart)=  0.00000403 RMS(Int)=  0.00000294
+ Iteration  2 RMS(Cart)=  0.00000229 RMS(Int)=  0.00000328
+ Iteration  3 RMS(Cart)=  0.00000130 RMS(Int)=  0.00000372
+ Iteration  4 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000403
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84835   0.00069   0.00000   0.00104   0.00104   2.84939
+    R2        2.24449   0.00018   0.00000  -0.00015  -0.00015   2.24434
+    R3        2.51862  -0.00017   0.00000  -0.00215  -0.00215   2.51646
+    R4        2.87985   0.00034   0.00000  -0.00055  -0.00055   2.87931
+    R5        2.05020   0.00024   0.00000  -0.00113  -0.00113   2.04907
+    R6        2.05396  -0.00038   0.00000   0.00044   0.00044   2.05441
+    R7        2.04801  -0.00045   0.00000   0.00050   0.00050   2.04851
+    R8        2.04954  -0.00004   0.00000   0.00059   0.00059   2.05013
+    R9        2.04617   0.00035   0.00000  -0.00054  -0.00054   2.04564
+   R10        1.79966  -0.00001   0.00000   0.00004   0.00004   1.79969
+    A1        2.19897  -0.00060   0.00000  -0.00356  -0.00496   2.19401
+    A2        1.94991   0.00111   0.00000   0.00723   0.00584   1.95575
+    A3        2.13026   0.00006   0.00000   0.00456   0.00317   2.13342
+    A4        1.97015  -0.00031   0.00000   0.00020  -0.00086   1.96929
+    A5        1.88420  -0.00386   0.00000   0.00134   0.00037   1.88458
+    A6        1.86349   0.00459   0.00000   0.00270   0.00146   1.86495
+    A7        1.88032   0.00753   0.00000   0.06256   0.06279   1.94311
+    A8        2.00866  -0.00768   0.00000  -0.06632  -0.06618   1.94248
+    A9        1.85009  -0.00032   0.00000   0.00252   0.00364   1.85372
+   A10        1.93832  -0.00239   0.00000  -0.00099  -0.00099   1.93733
+   A11        1.92214  -0.00006   0.00000   0.00054   0.00054   1.92268
+   A12        1.93841   0.00240   0.00000   0.00032   0.00032   1.93873
+   A13        1.88988   0.00078   0.00000  -0.00205  -0.00205   1.88783
+   A14        1.88018   0.00002   0.00000   0.00130   0.00130   1.88149
+   A15        1.89335  -0.00075   0.00000   0.00087   0.00087   1.89422
+   A16        1.88667  -0.00009   0.00000  -0.00017  -0.00017   1.88650
+    D1        0.25354  -0.00151   0.00000   0.09710   0.09699   0.35053
+    D2        2.32993   0.00510   0.00000   0.17581   0.17565   2.50558
+    D3       -1.97059   0.00514   0.00000   0.18065   0.18073  -1.78986
+    D4       -2.79253  -0.00834   0.00000   0.00000   0.00000  -2.79252
+    D5       -0.71614  -0.00173   0.00000   0.07872   0.07867  -0.63747
+    D6        1.26652  -0.00169   0.00000   0.08355   0.08375   1.35027
+    D7        3.11141   0.00343   0.00000   0.05640   0.05661  -3.11516
+    D8        0.06100  -0.00304   0.00000  -0.03575  -0.03596   0.02503
+    D9        1.03390   0.00029   0.00000   0.03709   0.03701   1.07090
+   D10        3.12730  -0.00032   0.00000   0.03424   0.03416  -3.12173
+   D11       -1.05808   0.00026   0.00000   0.03589   0.03581  -1.02227
+   D12       -1.04475   0.00029   0.00000  -0.00604  -0.00662  -1.05137
+   D13        1.04866  -0.00032   0.00000  -0.00889  -0.00947   1.03919
+   D14       -3.13672   0.00026   0.00000  -0.00724  -0.00782   3.13864
+   D15       -3.10404   0.00012   0.00000  -0.01250  -0.01183  -3.11587
+   D16       -1.01063  -0.00049   0.00000  -0.01535  -0.01468  -1.02532
+   D17        1.08718   0.00009   0.00000  -0.01370  -0.01303   1.07414
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004609     0.000450     NO
+ RMS     Force            0.001939     0.000300     NO
+ Maximum Displacement     0.151668     0.001800     NO
+ RMS     Displacement     0.040831     0.001200     NO
+ Predicted change in Energy=-1.499024D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.063663    0.424588    0.189003
+      2          6           0       -1.415889    0.154505    0.296398
+      3          6           0       -2.256359    1.137835   -0.508723
+      4          8           0        0.558433    1.451711   -0.143776
+      5          8           0        0.791641   -0.640891    0.517801
+      6          1           0       -1.593391   -0.867360   -0.019888
+      7          1           0       -1.667436    0.193105    1.353336
+      8          1           0       -2.019943    1.077108   -1.564907
+      9          1           0       -3.311268    0.916848   -0.385027
+     10          1           0       -2.078243    2.156198   -0.187744
+     11          1           0        1.711291   -0.401946    0.453528
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507830   0.000000
+     3  C    2.525479   1.523663   0.000000
+     4  O    1.187655   2.403008   2.855654   0.000000
+     5  O    1.331656   2.356876   3.675313   2.207047   0.000000
+     6  H    2.111537   1.084321   2.167785   3.166036   2.455356
+     7  H    2.099037   1.087145   2.169472   2.963095   2.727770
+     8  H    2.800606   2.163454   1.084023   2.967821   3.897974
+     9  H    3.458610   2.153594   1.084882   3.913932   4.480571
+    10  H    2.779959   2.163303   1.082504   2.729523   4.069121
+    11  H    1.862206   3.180186   4.363382   2.263162   0.952356
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736610   0.000000
+     8  H    2.519918   3.069506   0.000000
+     9  H    2.503562   2.499579   1.756508   0.000000
+    10  H    3.066783   2.529314   1.750546   1.759335   0.000000
+    11  H    3.370705   3.546764   4.492637   5.260085   4.616915
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.567282   -0.100691    0.040067
+      2          6           0        0.697764    0.709200    0.171543
+      3          6           0        1.952333   -0.100431   -0.131945
+      4          8           0       -0.637803   -1.285879    0.069726
+      5          8           0       -1.641064    0.671066   -0.117062
+      6          1           0        0.614653    1.568605   -0.484404
+      7          1           0        0.716785    1.101763    1.185159
+      8          1           0        1.940348   -0.467862   -1.151727
+      9          1           0        2.835454    0.516824   -0.005212
+     10          1           0        2.032791   -0.955507    0.526983
+     11          1           0       -2.405987    0.106211   -0.170094
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2757595           3.8416039           2.9314441
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7805288918 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.62D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999946   -0.010389   -0.000254    0.000719 Ang=  -1.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846109283     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000461923   -0.000592772   -0.002142381
+      2        6           0.000579369   -0.002064972   -0.000994995
+      3        6          -0.000601893    0.001199209    0.000913514
+      4        8           0.000476992    0.000555163    0.000457749
+      5        8           0.000007663    0.000491247    0.001399561
+      6        1          -0.000081257    0.000065268    0.000441390
+      7        1          -0.000223243    0.000326887   -0.000040849
+      8        1           0.000024791   -0.000008164    0.000007108
+      9        1           0.000262052    0.000042336    0.000030018
+     10        1           0.000005627   -0.000030543   -0.000049076
+     11        1           0.000011823    0.000016342   -0.000022039
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002142381 RMS     0.000712764
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001587804 RMS     0.000412356
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.50D-03 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 3.22D-01 DXNew= 2.7941D+00 9.6554D-01
+ Trust test= 9.83D-01 RLast= 3.22D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.01645   0.02241   0.05373   0.05763
+     Eigenvalues ---    0.06326   0.06624   0.10346   0.12395   0.15726
+     Eigenvalues ---    0.16997   0.17746   0.18834   0.22977   0.27472
+     Eigenvalues ---    0.30343   0.37840   0.39371   0.42143   0.44662
+     Eigenvalues ---    0.46585   0.46791   0.48283   0.53051   0.57426
+     Eigenvalues ---    1.106951000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.19160453D-05 EMin= 2.85197821D-03
+ Quartic linear search produced a step of  0.09002.
+ Iteration  1 RMS(Cart)=  0.00673086 RMS(Int)=  0.00007014
+ Iteration  2 RMS(Cart)=  0.00003742 RMS(Int)=  0.00005807
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005807
+ Iteration  1 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000066
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84939   0.00014   0.00009   0.00009   0.00018   2.84957
+    R2        2.24434   0.00055  -0.00001   0.00039   0.00038   2.24472
+    R3        2.51646  -0.00006  -0.00019   0.00010  -0.00009   2.51637
+    R4        2.87931   0.00047  -0.00005   0.00149   0.00144   2.88074
+    R5        2.04907  -0.00018  -0.00010  -0.00083  -0.00093   2.04814
+    R6        2.05441   0.00002   0.00004   0.00019   0.00023   2.05464
+    R7        2.04851  -0.00000   0.00004   0.00022   0.00026   2.04877
+    R8        2.05013  -0.00026   0.00005  -0.00050  -0.00045   2.04968
+    R9        2.04564  -0.00004  -0.00005  -0.00026  -0.00030   2.04533
+   R10        1.79969   0.00002   0.00000   0.00004   0.00004   1.79973
+    A1        2.19401   0.00035  -0.00045   0.00162   0.00103   2.19504
+    A2        1.95575  -0.00012   0.00053  -0.00086  -0.00048   1.95527
+    A3        2.13342  -0.00024   0.00029  -0.00076  -0.00063   2.13280
+    A4        1.96929  -0.00016  -0.00008  -0.00052  -0.00072   1.96857
+    A5        1.88458   0.00014   0.00003   0.00593   0.00586   1.89044
+    A6        1.86495   0.00016   0.00013  -0.00363  -0.00363   1.86132
+    A7        1.94311   0.00071   0.00565  -0.00069   0.00498   1.94809
+    A8        1.94248  -0.00079  -0.00596  -0.00071  -0.00667   1.93580
+    A9        1.85372  -0.00005   0.00033  -0.00029   0.00015   1.85388
+   A10        1.93733  -0.00003  -0.00009   0.00103   0.00094   1.93827
+   A11        1.92268  -0.00006   0.00005  -0.00038  -0.00033   1.92234
+   A12        1.93873   0.00004   0.00003  -0.00113  -0.00110   1.93763
+   A13        1.88783   0.00005  -0.00018   0.00011  -0.00008   1.88775
+   A14        1.88149  -0.00001   0.00012   0.00002   0.00014   1.88163
+   A15        1.89422   0.00001   0.00008   0.00039   0.00047   1.89468
+   A16        1.88650  -0.00003  -0.00002  -0.00022  -0.00023   1.88627
+    D1        0.35053  -0.00044   0.00873   0.00292   0.01164   0.36217
+    D2        2.50558   0.00046   0.01581   0.00596   0.02176   2.52734
+    D3       -1.78986   0.00055   0.01627   0.00666   0.02294  -1.76693
+    D4       -2.79252  -0.00159   0.00000   0.00000   0.00000  -2.79252
+    D5       -0.63747  -0.00069   0.00708   0.00304   0.01012  -0.62735
+    D6        1.35027  -0.00060   0.00754   0.00375   0.01129   1.36157
+    D7       -3.11516   0.00054   0.00510   0.00036   0.00547  -3.10969
+    D8        0.02503  -0.00057  -0.00324  -0.00244  -0.00569   0.01934
+    D9        1.07090   0.00036   0.00333   0.00784   0.01116   1.08206
+   D10       -3.12173   0.00037   0.00307   0.00838   0.01144  -3.11028
+   D11       -1.02227   0.00037   0.00322   0.00788   0.01109  -1.01118
+   D12       -1.05137  -0.00022  -0.00060   0.00101   0.00035  -1.05102
+   D13        1.03919  -0.00022  -0.00085   0.00155   0.00064   1.03982
+   D14        3.13864  -0.00022  -0.00070   0.00104   0.00028   3.13893
+   D15       -3.11587  -0.00011  -0.00107   0.00229   0.00129  -3.11458
+   D16       -1.02532  -0.00011  -0.00132   0.00283   0.00157  -1.02374
+   D17        1.07414  -0.00011  -0.00117   0.00233   0.00122   1.07536
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000551     0.000450     NO
+ RMS     Force            0.000187     0.000300     YES
+ Maximum Displacement     0.025607     0.001800     NO
+ RMS     Displacement     0.006728     0.001200     NO
+ Predicted change in Energy=-1.632783D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.063716    0.424055    0.187318
+      2          6           0       -1.415548    0.150986    0.292439
+      3          6           0       -2.256556    1.137013   -0.510258
+      4          8           0        0.558332    1.456296   -0.130226
+      5          8           0        0.792707   -0.641736    0.512652
+      6          1           0       -1.595862   -0.871973   -0.016948
+      7          1           0       -1.666481    0.197327    1.349337
+      8          1           0       -2.027375    1.073567   -1.568018
+      9          1           0       -3.311438    0.921254   -0.379384
+     10          1           0       -2.071012    2.154670   -0.191800
+     11          1           0        1.712018   -0.399758    0.454887
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507925   0.000000
+     3  C    2.525586   1.524423   0.000000
+     4  O    1.187856   2.403889   2.858314   0.000000
+     5  O    1.331608   2.356542   3.675363   2.206799   0.000000
+     6  H    2.115564   1.083827   2.171612   3.173992   2.457386
+     7  H    2.096491   1.087267   2.165477   2.953626   2.729776
+     8  H    2.806373   2.164899   1.084161   2.983222   3.901834
+     9  H    3.458326   2.153847   1.084646   3.914521   4.481369
+    10  H    2.774135   2.163069   1.082343   2.721207   4.064115
+    11  H    1.862031   3.179839   4.363800   2.262362   0.952377
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736412   0.000000
+     8  H    2.525301   3.067410   0.000000
+     9  H    2.508032   2.493678   1.756379   0.000000
+    10  H    3.068699   2.523875   1.750618   1.759307   0.000000
+    11  H    3.374565   3.545533   4.499543   5.260816   4.610273
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.566965   -0.100683    0.036425
+      2          6           0        0.698005    0.708646    0.173080
+      3          6           0        1.952888   -0.100709   -0.133643
+      4          8           0       -0.640113   -1.285778    0.071106
+      5          8           0       -1.640233    0.672291   -0.117806
+      6          1           0        0.616946    1.578243   -0.468723
+      7          1           0        0.718431    1.084794    1.193004
+      8          1           0        1.947554   -0.454187   -1.158548
+      9          1           0        2.836508    0.512166    0.007982
+     10          1           0        2.025524   -0.964744    0.514149
+     11          1           0       -2.405766    0.108097   -0.169442
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.2699189           3.8399325           2.9306772
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7578835756 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.61D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999999   -0.001639    0.000171    0.000383 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522731.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.846125228     A.U. after   11 cycles
+            NFock= 11  Conv=0.37D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000113563   -0.000424685   -0.000855984
+      2        6           0.000192798   -0.000541612   -0.000648557
+      3        6          -0.000311952    0.000530634    0.000536386
+      4        8           0.000022049    0.000114070   -0.000037250
+      5        8           0.000049531    0.000291263    0.000893644
+      6        1           0.000044313    0.000011243   -0.000007602
+      7        1          -0.000013721   -0.000008483    0.000061289
+      8        1           0.000014409   -0.000006367    0.000042885
+      9        1           0.000095738    0.000035538    0.000002871
+     10        1           0.000013190    0.000002913    0.000009515
+     11        1           0.000007209   -0.000004515    0.000002803
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000893644 RMS     0.000314475
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000945568 RMS     0.000224460
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.59D-05 DEPred=-1.63D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 4.40D-02 DXNew= 2.7941D+00 1.3205D-01
+ Trust test= 9.77D-01 RLast= 4.40D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00284   0.01692   0.02240   0.05376   0.05757
+     Eigenvalues ---    0.06323   0.06629   0.10370   0.12356   0.15697
+     Eigenvalues ---    0.16995   0.17739   0.18824   0.22991   0.27827
+     Eigenvalues ---    0.30358   0.37930   0.39363   0.42153   0.44669
+     Eigenvalues ---    0.46253   0.46785   0.48278   0.53027   0.57434
+     Eigenvalues ---    1.103491000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.76504808D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00598   -0.00598
+ Iteration  1 RMS(Cart)=  0.00041609 RMS(Int)=  0.00000017
+ Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000012
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000032
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84957  -0.00004   0.00000  -0.00016  -0.00016   2.84940
+    R2        2.24472   0.00012   0.00000   0.00010   0.00010   2.24483
+    R3        2.51637   0.00002  -0.00000  -0.00000  -0.00000   2.51637
+    R4        2.88074   0.00016   0.00001   0.00029   0.00030   2.88104
+    R5        2.04814  -0.00002  -0.00001   0.00002   0.00001   2.04815
+    R6        2.05464   0.00006   0.00000   0.00014   0.00015   2.05478
+    R7        2.04877  -0.00004   0.00000  -0.00007  -0.00007   2.04870
+    R8        2.04968  -0.00010  -0.00000  -0.00021  -0.00022   2.04947
+    R9        2.04533   0.00001  -0.00000   0.00001   0.00001   2.04534
+   R10        1.79973   0.00001   0.00000   0.00001   0.00001   1.79974
+    A1        2.19504  -0.00007   0.00001  -0.00024  -0.00023   2.19480
+    A2        1.95527   0.00008  -0.00000   0.00023   0.00023   1.95550
+    A3        2.13280  -0.00001  -0.00000   0.00001   0.00000   2.13280
+    A4        1.96857   0.00013  -0.00000   0.00040   0.00039   1.96896
+    A5        1.89044  -0.00009   0.00004  -0.00045  -0.00042   1.89002
+    A6        1.86132  -0.00002  -0.00002   0.00008   0.00006   1.86138
+    A7        1.94809   0.00035   0.00003  -0.00007  -0.00004   1.94804
+    A8        1.93580  -0.00039  -0.00004   0.00004  -0.00000   1.93580
+    A9        1.85388   0.00002   0.00000  -0.00001  -0.00001   1.85386
+   A10        1.93827  -0.00003   0.00001  -0.00018  -0.00018   1.93810
+   A11        1.92234   0.00002  -0.00000   0.00003   0.00003   1.92237
+   A12        1.93763  -0.00002  -0.00001  -0.00015  -0.00015   1.93747
+   A13        1.88775   0.00002  -0.00000   0.00022   0.00022   1.88796
+   A14        1.88163   0.00002   0.00000   0.00006   0.00006   1.88169
+   A15        1.89468   0.00000   0.00000   0.00003   0.00004   1.89472
+   A16        1.88627   0.00001  -0.00000  -0.00000  -0.00000   1.88627
+    D1        0.36217  -0.00039   0.00007  -0.00012  -0.00005   0.36212
+    D2        2.52734   0.00008   0.00013  -0.00028  -0.00015   2.52719
+    D3       -1.76693   0.00005   0.00014  -0.00047  -0.00033  -1.76726
+    D4       -2.79252  -0.00095   0.00000   0.00000  -0.00000  -2.79253
+    D5       -0.62735  -0.00048   0.00006  -0.00016  -0.00010  -0.62745
+    D6        1.36157  -0.00051   0.00007  -0.00035  -0.00028   1.36129
+    D7       -3.10969   0.00027   0.00003  -0.00010  -0.00007  -3.10976
+    D8        0.01934  -0.00027  -0.00003   0.00001  -0.00002   0.01932
+    D9        1.08206   0.00015   0.00007   0.00056   0.00062   1.08269
+   D10       -3.11028   0.00016   0.00007   0.00073   0.00080  -3.10948
+   D11       -1.01118   0.00016   0.00007   0.00070   0.00076  -1.01041
+   D12       -1.05102  -0.00009   0.00000   0.00091   0.00091  -1.05010
+   D13        1.03982  -0.00007   0.00000   0.00109   0.00109   1.04091
+   D14        3.13893  -0.00007   0.00000   0.00105   0.00105   3.13998
+   D15       -3.11458  -0.00008   0.00001   0.00095   0.00096  -3.11362
+   D16       -1.02374  -0.00006   0.00001   0.00113   0.00114  -1.02260
+   D17        1.07536  -0.00006   0.00001   0.00110   0.00110   1.07647
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000156     0.000450     YES
+ RMS     Force            0.000048     0.000300     YES
+ Maximum Displacement     0.001166     0.001800     YES
+ RMS     Displacement     0.000416     0.001200     YES
+ Predicted change in Energy=-1.410554D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5079         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3316         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5244         -DE/DX =    0.0002              !
+ ! R5    R(2,6)                  1.0838         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0873         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0842         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.0823         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.7663         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.0289         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.2003         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.7906         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              108.314          -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              106.6457         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.6171         -DE/DX =    0.0003              !
+ ! A8    A(3,2,7)              110.9134         -DE/DX =   -0.0004              !
+ ! A9    A(6,2,7)              106.2194         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0548         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1421         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0179         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1599         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8093         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.5574         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0753         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             20.7507         -DE/DX =   -0.0004              !
+ ! D2    D(4,1,2,6)            144.8059         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)           -101.2374         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -159.9998         -DE/DX =   -0.0009              !
+ ! D5    D(5,1,2,6)            -35.9446         -DE/DX =   -0.0005              !
+ ! D6    D(5,1,2,7)             78.0121         -DE/DX =   -0.0005              !
+ ! D7    D(2,1,5,11)          -178.1721         -DE/DX =    0.0003              !
+ ! D8    D(4,1,5,11)             1.1082         -DE/DX =   -0.0003              !
+ ! D9    D(1,2,3,8)             61.9977         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.206          -DE/DX =    0.0002              !
+ ! D11   D(1,2,3,10)           -57.9362         -DE/DX =    0.0002              !
+ ! D12   D(6,2,3,8)            -60.219          -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             59.5774         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)           179.8472         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.4523         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.656          -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.6138         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02755068 RMS(Int)=  0.02007061
+ Iteration  2 RMS(Cart)=  0.00080337 RMS(Int)=  0.02006489
+ Iteration  3 RMS(Cart)=  0.00000278 RMS(Int)=  0.02006489
+ Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.02006489
+ Iteration  1 RMS(Cart)=  0.01572658 RMS(Int)=  0.01140417
+ Iteration  2 RMS(Cart)=  0.00896900 RMS(Int)=  0.01272564
+ Iteration  3 RMS(Cart)=  0.00510812 RMS(Int)=  0.01443986
+ Iteration  4 RMS(Cart)=  0.00290687 RMS(Int)=  0.01562592
+ Iteration  5 RMS(Cart)=  0.00165343 RMS(Int)=  0.01635263
+ Iteration  6 RMS(Cart)=  0.00094022 RMS(Int)=  0.01678028
+ Iteration  7 RMS(Cart)=  0.00053457 RMS(Int)=  0.01702769
+ Iteration  8 RMS(Cart)=  0.00030391 RMS(Int)=  0.01716965
+ Iteration  9 RMS(Cart)=  0.00017277 RMS(Int)=  0.01725077
+ Iteration 10 RMS(Cart)=  0.00009821 RMS(Int)=  0.01729701
+ Iteration 11 RMS(Cart)=  0.00005583 RMS(Int)=  0.01732334
+ Iteration 12 RMS(Cart)=  0.00003174 RMS(Int)=  0.01733832
+ Iteration 13 RMS(Cart)=  0.00001804 RMS(Int)=  0.01734684
+ Iteration 14 RMS(Cart)=  0.00001025 RMS(Int)=  0.01735168
+ Iteration 15 RMS(Cart)=  0.00000583 RMS(Int)=  0.01735444
+ Iteration 16 RMS(Cart)=  0.00000331 RMS(Int)=  0.01735600
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01735689
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01735740
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01735769
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059224    0.449860    0.252060
+      2          6           0       -1.421497    0.180948    0.345564
+      3          6           0       -2.246304    1.123686   -0.523846
+      4          8           0        0.559569    1.485380   -0.045472
+      5          8           0        0.779185   -0.655455    0.439031
+      6          1           0       -1.608593   -0.831266    0.006144
+      7          1           0       -1.672658    0.198677    1.403388
+      8          1           0       -1.976384    1.025366   -1.569346
+      9          1           0       -3.302047    0.896085   -0.424268
+     10          1           0       -2.087732    2.155130   -0.236404
+     11          1           0        1.699737   -0.426711    0.353148
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507843   0.000000
+     3  C    2.524189   1.524774   0.000000
+     4  O    1.187928   2.403970   2.869248   0.000000
+     5  O    1.332300   2.356121   3.639513   2.205936   0.000000
+     6  H    2.117397   1.083876   2.123535   3.173395   2.433061
+     7  H    2.094771   1.087377   2.213356   2.955949   2.769668
+     8  H    2.791492   2.165138   1.084248   2.994138   3.801566
+     9  H    3.457554   2.154189   1.084579   3.924644   4.450732
+    10  H    2.784953   2.163319   1.082425   2.737374   4.071217
+    11  H    1.862761   3.179844   4.329444   2.261631   0.952427
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.737003   0.000000
+     8  H    2.462625   3.100454   0.000000
+     9  H    2.456986   2.545901   1.756502   0.000000
+    10  H    3.034298   2.586293   1.750857   1.759275   0.000000
+    11  H    3.350989   3.587083   4.395268   5.231826   4.621514
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570382   -0.099536    0.087491
+      2          6           0        0.707051    0.685810    0.245563
+      3          6           0        1.939207   -0.103216   -0.183582
+      4          8           0       -0.661851   -1.283937    0.086572
+      5          8           0       -1.612697    0.690358   -0.166816
+      6          1           0        0.645963    1.569762   -0.378684
+      7          1           0        0.727048    1.039804    1.273511
+      8          1           0        1.874878   -0.388142   -1.227743
+      9          1           0        2.832365    0.497705   -0.051397
+     10          1           0        2.043408   -1.008287    0.400912
+     11          1           0       -2.382538    0.139443   -0.271477
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0724169           3.8573469           2.9627481
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8106539686 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999963   -0.006985   -0.000842    0.004921 Ang=  -0.98 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522773.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844208080     A.U. after   12 cycles
+            NFock= 12  Conv=0.51D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000117946   -0.005220088   -0.017964843
+      2        6           0.000783467   -0.006960951   -0.003909234
+      3        6          -0.000793213    0.007030318    0.007425811
+      4        8           0.000017457    0.001990113    0.006127893
+      5        8           0.000640413    0.001628571    0.006068684
+      6        1           0.004167727   -0.002373990    0.003860112
+      7        1          -0.005059846    0.004009738   -0.001735003
+      8        1           0.000773208   -0.000948574    0.000758772
+      9        1           0.000112030    0.000009430    0.000062463
+     10        1          -0.000788568    0.000773742   -0.000813409
+     11        1           0.000029379    0.000061691    0.000118754
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017964843 RMS     0.004564479
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008512818 RMS     0.002768437
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00284   0.01687   0.02241   0.05344   0.05781
+     Eigenvalues ---    0.06321   0.06632   0.10360   0.12404   0.15691
+     Eigenvalues ---    0.16997   0.17725   0.18844   0.22993   0.27814
+     Eigenvalues ---    0.30337   0.37926   0.39345   0.42152   0.44668
+     Eigenvalues ---    0.46231   0.46779   0.48265   0.53024   0.57434
+     Eigenvalues ---    1.103471000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73212723D-03 EMin= 2.83613764D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04081600 RMS(Int)=  0.00187361
+ Iteration  2 RMS(Cart)=  0.00165538 RMS(Int)=  0.00053866
+ Iteration  3 RMS(Cart)=  0.00000180 RMS(Int)=  0.00053866
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00053866
+ Iteration  1 RMS(Cart)=  0.00000348 RMS(Int)=  0.00000253
+ Iteration  2 RMS(Cart)=  0.00000198 RMS(Int)=  0.00000283
+ Iteration  3 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000321
+ Iteration  4 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000347
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84941   0.00087   0.00000   0.00061   0.00061   2.85002
+    R2        2.24486   0.00021   0.00000   0.00111   0.00111   2.24597
+    R3        2.51768  -0.00017   0.00000  -0.00227  -0.00227   2.51541
+    R4        2.88140   0.00038   0.00000   0.00363   0.00363   2.88504
+    R5        2.04823   0.00029   0.00000  -0.00121  -0.00121   2.04702
+    R6        2.05484  -0.00045   0.00000   0.00135   0.00135   2.05619
+    R7        2.04893  -0.00045   0.00000  -0.00013  -0.00013   2.04880
+    R8        2.04956  -0.00011   0.00000  -0.00165  -0.00165   2.04791
+    R9        2.04549   0.00041   0.00000  -0.00049  -0.00049   2.04499
+   R10        1.79983   0.00003   0.00000   0.00003   0.00003   1.79985
+    A1        2.19519  -0.00084   0.00000  -0.00508  -0.00641   2.18879
+    A2        1.95412   0.00151   0.00000   0.00975   0.00842   1.96254
+    A3        2.13026  -0.00012   0.00000   0.00292   0.00159   2.13185
+    A4        1.96664  -0.00079   0.00000  -0.00057  -0.00158   1.96505
+    A5        1.89299  -0.00360   0.00000   0.00077  -0.00012   1.89287
+    A6        1.85901   0.00481   0.00000   0.00420   0.00296   1.86197
+    A7        1.88123   0.00764   0.00000   0.06106   0.06132   1.94254
+    A8        2.00388  -0.00779   0.00000  -0.06763  -0.06748   1.93639
+    A9        1.85459  -0.00033   0.00000   0.00442   0.00553   1.86011
+   A10        1.93808  -0.00237   0.00000  -0.00235  -0.00236   1.93572
+   A11        1.92246  -0.00009   0.00000   0.00048   0.00048   1.92293
+   A12        1.93746   0.00233   0.00000  -0.00140  -0.00140   1.93605
+   A13        1.88791   0.00078   0.00000   0.00003   0.00003   1.88795
+   A14        1.88179   0.00005   0.00000   0.00203   0.00203   1.88382
+   A15        1.89462  -0.00072   0.00000   0.00136   0.00136   1.89597
+   A16        1.88641  -0.00005   0.00000  -0.00080  -0.00080   1.88561
+    D1        0.43347  -0.00162   0.00000   0.09487   0.09476   0.52823
+    D2        2.51468   0.00502   0.00000   0.17117   0.17100   2.68568
+    D3       -1.77870   0.00533   0.00000   0.17874   0.17882  -1.59988
+    D4       -2.61800  -0.00851   0.00000   0.00000   0.00000  -2.61799
+    D5       -0.53679  -0.00187   0.00000   0.07630   0.07625  -0.46054
+    D6        1.45301  -0.00156   0.00000   0.08387   0.08407   1.53708
+    D7        3.12404   0.00338   0.00000   0.05054   0.05074  -3.10840
+    D8        0.06871  -0.00316   0.00000  -0.03977  -0.03998   0.02874
+    D9        1.05258   0.00035   0.00000   0.03731   0.03721   1.08979
+   D10       -3.13960  -0.00025   0.00000   0.03615   0.03604  -3.10356
+   D11       -1.04062   0.00032   0.00000   0.03725   0.03715  -1.00348
+   D12       -1.03544   0.00024   0.00000  -0.00380  -0.00437  -1.03981
+   D13        1.05556  -0.00036   0.00000  -0.00497  -0.00553   1.05003
+   D14       -3.12864   0.00020   0.00000  -0.00386  -0.00443  -3.13307
+   D15       -3.09812   0.00010   0.00000  -0.01054  -0.00987  -3.10799
+   D16       -1.00712  -0.00050   0.00000  -0.01170  -0.01103  -1.01815
+   D17        1.09186   0.00006   0.00000  -0.01059  -0.00993   1.08193
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004788     0.000450     NO
+ RMS     Force            0.001962     0.000300     NO
+ Maximum Displacement     0.156969     0.001800     NO
+ RMS     Displacement     0.040767     0.001200     NO
+ Predicted change in Energy=-1.504152D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059273    0.436297    0.230833
+      2          6           0       -1.421130    0.163782    0.324124
+      3          6           0       -2.248677    1.121678   -0.529342
+      4          8           0        0.552808    1.500086    0.037593
+      5          8           0        0.789981   -0.663933    0.396331
+      6          1           0       -1.598390   -0.867153    0.042782
+      7          1           0       -1.688823    0.249119    1.375313
+      8          1           0       -2.005409    1.012235   -1.580194
+      9          1           0       -3.305328    0.916323   -0.403882
+     10          1           0       -2.060649    2.149873   -0.249095
+     11          1           0        1.708844   -0.416608    0.355539
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508165   0.000000
+     3  C    2.524727   1.526696   0.000000
+     4  O    1.188514   2.400884   2.883214   0.000000
+     5  O    1.331100   2.362062   3.643997   2.206337   0.000000
+     6  H    2.117119   1.083236   2.169250   3.198672   2.422934
+     7  H    2.097787   1.088090   2.168526   2.894706   2.817186
+     8  H    2.806144   2.165106   1.084180   3.065894   3.811876
+     9  H    3.457431   2.155577   1.083708   3.926944   4.461962
+    10  H    2.767806   2.163821   1.082164   2.708241   4.057114
+    11  H    1.861204   3.183485   4.337200   2.260802   0.952440
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740656   0.000000
+     8  H    2.516310   3.068810   0.000000
+     9  H    2.508771   2.494752   1.755761   0.000000
+    10  H    3.066158   2.527810   1.751884   1.759213   0.000000
+    11  H    3.352403   3.609331   4.425419   5.243600   4.600161
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568751   -0.098042    0.058003
+      2          6           0        0.709372    0.676809    0.259427
+      3          6           0        1.943084   -0.098174   -0.196816
+      4          8           0       -0.669709   -1.281658    0.095764
+      5          8           0       -1.613434    0.695002   -0.169039
+      6          1           0        0.623180    1.622052   -0.262577
+      7          1           0        0.768109    0.912180    1.320130
+      8          1           0        1.899800   -0.303057   -1.260581
+      9          1           0        2.839993    0.477254    0.000311
+     10          1           0        2.018649   -1.044816    0.322064
+     11          1           0       -2.386817    0.146082   -0.256830
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0809422           3.8373847           2.9583106
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7082746134 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.52D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999937   -0.011128   -0.000211    0.001073 Ang=  -1.28 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845681909     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000310476    0.000822273   -0.002528647
+      2        6          -0.000100009   -0.001961584   -0.000751148
+      3        6           0.000904130    0.000838966    0.001580968
+      4        8          -0.000084740   -0.000330132    0.000612904
+      5        8          -0.000263574    0.000326281    0.001631167
+      6        1          -0.000145596   -0.000022752    0.000379122
+      7        1          -0.000091010    0.000354450   -0.000676532
+      8        1          -0.000100474    0.000009696   -0.000187491
+      9        1          -0.000427973   -0.000118085    0.000036457
+     10        1          -0.000041865    0.000076421   -0.000016327
+     11        1           0.000040634    0.000004468   -0.000080473
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002528647 RMS     0.000777617
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001718215 RMS     0.000459195
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.50D-03 R= 9.80D-01
+ TightC=F SS=  1.41D+00  RLast= 3.17D-01 DXNew= 2.7941D+00 9.4970D-01
+ Trust test= 9.80D-01 RLast= 3.17D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00284   0.01735   0.02240   0.05381   0.05774
+     Eigenvalues ---    0.06339   0.06633   0.10354   0.12329   0.15700
+     Eigenvalues ---    0.16992   0.17752   0.18820   0.22982   0.27832
+     Eigenvalues ---    0.30357   0.37919   0.39341   0.42157   0.44667
+     Eigenvalues ---    0.46315   0.46785   0.48274   0.53028   0.57437
+     Eigenvalues ---    1.103641000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.37039035D-05 EMin= 2.83762727D-03
+ Quartic linear search produced a step of  0.08198.
+ Iteration  1 RMS(Cart)=  0.00584331 RMS(Int)=  0.00005854
+ Iteration  2 RMS(Cart)=  0.00002808 RMS(Int)=  0.00005105
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005105
+ Iteration  1 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000071
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85002   0.00017   0.00005   0.00058   0.00063   2.85065
+    R2        2.24597  -0.00043   0.00009  -0.00046  -0.00037   2.24560
+    R3        2.51541  -0.00020  -0.00019  -0.00014  -0.00033   2.51509
+    R4        2.88504  -0.00046   0.00030  -0.00089  -0.00059   2.88445
+    R5        2.04702  -0.00005  -0.00010  -0.00057  -0.00067   2.04635
+    R6        2.05619  -0.00060   0.00011  -0.00125  -0.00114   2.05506
+    R7        2.04880   0.00016  -0.00001   0.00052   0.00051   2.04931
+    R8        2.04791   0.00044  -0.00013   0.00108   0.00095   2.04886
+    R9        2.04499   0.00006  -0.00004   0.00011   0.00006   2.04506
+   R10        1.79985   0.00004   0.00000   0.00011   0.00012   1.79997
+    A1        2.18879   0.00028  -0.00053   0.00135   0.00070   2.18949
+    A2        1.96254  -0.00038   0.00069  -0.00162  -0.00105   1.96149
+    A3        2.13185   0.00009   0.00013   0.00026   0.00027   2.13212
+    A4        1.96505  -0.00043  -0.00013  -0.00082  -0.00105   1.96400
+    A5        1.89287   0.00025  -0.00001   0.00552   0.00543   1.89829
+    A6        1.86197   0.00026   0.00024  -0.00327  -0.00316   1.85882
+    A7        1.94254   0.00082   0.00503  -0.00019   0.00486   1.94740
+    A8        1.93639  -0.00084  -0.00553  -0.00127  -0.00681   1.92958
+    A9        1.86011  -0.00005   0.00045   0.00008   0.00064   1.86076
+   A10        1.93572   0.00016  -0.00019   0.00242   0.00223   1.93795
+   A11        1.92293  -0.00008   0.00004  -0.00040  -0.00036   1.92258
+   A12        1.93605   0.00008  -0.00012  -0.00046  -0.00058   1.93547
+   A13        1.88795  -0.00008   0.00000  -0.00119  -0.00119   1.88676
+   A14        1.88382  -0.00007   0.00017  -0.00015   0.00002   1.88383
+   A15        1.89597  -0.00002   0.00011  -0.00029  -0.00017   1.89580
+   A16        1.88561  -0.00001  -0.00007   0.00033   0.00027   1.88587
+    D1        0.52823  -0.00056   0.00777   0.00198   0.00974   0.53797
+    D2        2.68568   0.00038   0.01402   0.00518   0.01919   2.70487
+    D3       -1.59988   0.00058   0.01466   0.00628   0.02094  -1.57894
+    D4       -2.61799  -0.00172   0.00000   0.00000   0.00000  -2.61799
+    D5       -0.46054  -0.00078   0.00625   0.00319   0.00945  -0.45110
+    D6        1.53708  -0.00058   0.00689   0.00430   0.01120   1.54828
+    D7       -3.10840   0.00049   0.00416  -0.00207   0.00211  -3.10629
+    D8        0.02874  -0.00062  -0.00328  -0.00397  -0.00726   0.02147
+    D9        1.08979   0.00044   0.00305   0.00684   0.00988   1.09967
+   D10       -3.10356   0.00038   0.00295   0.00665   0.00960  -3.09396
+   D11       -1.00348   0.00036   0.00305   0.00573   0.00877  -0.99471
+   D12       -1.03981  -0.00018  -0.00036   0.00039  -0.00002  -1.03983
+   D13        1.05003  -0.00024  -0.00045   0.00020  -0.00031   1.04972
+   D14       -3.13307  -0.00026  -0.00036  -0.00072  -0.00114  -3.13421
+   D15       -3.10799  -0.00011  -0.00081   0.00123   0.00049  -3.10751
+   D16       -1.01815  -0.00016  -0.00090   0.00104   0.00020  -1.01795
+   D17        1.08193  -0.00018  -0.00081   0.00012  -0.00063   1.08130
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000603     0.000450     NO
+ RMS     Force            0.000230     0.000300     YES
+ Maximum Displacement     0.023195     0.001800     NO
+ RMS     Displacement     0.005842     0.001200     NO
+ Predicted change in Energy=-1.559511D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.059414    0.436434    0.229722
+      2          6           0       -1.420873    0.160732    0.320837
+      3          6           0       -2.247997    1.120465   -0.530412
+      4          8           0        0.552061    1.502760    0.049867
+      5          8           0        0.790814   -0.663564    0.392279
+      6          1           0       -1.600561   -0.871193    0.046097
+      7          1           0       -1.688424    0.254071    1.370759
+      8          1           0       -2.011693    1.009639   -1.582985
+      9          1           0       -3.305341    0.919469   -0.399523
+     10          1           0       -2.054530    2.148139   -0.251827
+     11          1           0        1.709630   -0.415252    0.355187
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508497   0.000000
+     3  C    2.523855   1.526383   0.000000
+     4  O    1.188318   2.401444   2.884995   0.000000
+     5  O    1.330927   2.361382   3.642593   2.206175   0.000000
+     6  H    2.121114   1.082884   2.172150   3.204598   2.425206
+     7  H    2.095271   1.087489   2.162917   2.885092   2.818882
+     8  H    2.811397   2.166622   1.084450   3.079320   3.815144
+     9  H    3.457000   2.155417   1.084209   3.927051   4.462223
+    10  H    2.762351   2.163158   1.082198   2.702193   4.051731
+    11  H    1.861270   3.183236   4.336534   2.260965   0.952501
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740307   0.000000
+     8  H    2.521996   3.065940   0.000000
+     9  H    2.512234   2.488187   1.755630   0.000000
+    10  H    3.067769   2.520776   1.752141   1.759538   0.000000
+    11  H    3.355709   3.609176   4.431148   5.244141   4.594382
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.568471   -0.098389    0.055012
+      2          6           0        0.709714    0.675852    0.260824
+      3          6           0        1.942643   -0.098073   -0.198275
+      4          8           0       -0.671900   -1.281468    0.096578
+      5          8           0       -1.612098    0.696567   -0.169157
+      6          1           0        0.625541    1.628511   -0.247106
+      7          1           0        0.770410    0.894805    1.324313
+      8          1           0        1.906387   -0.290901   -1.264828
+      9          1           0        2.840845    0.472092    0.010659
+     10          1           0        2.011914   -1.050723    0.310460
+     11          1           0       -2.386427    0.149082   -0.258227
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0758441           3.8377307           2.9588411
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7143960539 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001582    0.000132    0.000432 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522787.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845697147     A.U. after   11 cycles
+            NFock= 11  Conv=0.70D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000042364    0.000109845   -0.001198261
+      2        6           0.000010429   -0.000649948   -0.000621491
+      3        6           0.000200621    0.000568753    0.000853881
+      4        8          -0.000130413   -0.000107775   -0.000000312
+      5        8           0.000021704    0.000142060    0.001104011
+      6        1           0.000030153   -0.000026197   -0.000025892
+      7        1          -0.000004777    0.000002224   -0.000092090
+      8        1          -0.000017911   -0.000018367   -0.000027835
+      9        1          -0.000121528   -0.000013576   -0.000000380
+     10        1          -0.000022758   -0.000005140    0.000013381
+     11        1          -0.000007884   -0.000001879   -0.000005012
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001198261 RMS     0.000375274
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001118184 RMS     0.000263808
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.52D-05 DEPred=-1.56D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 3.96D-02 DXNew= 2.7941D+00 1.1871D-01
+ Trust test= 9.77D-01 RLast= 3.96D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00284   0.01844   0.02237   0.05379   0.05772
+     Eigenvalues ---    0.06323   0.06634   0.10356   0.12246   0.15665
+     Eigenvalues ---    0.16979   0.17758   0.18808   0.22949   0.27987
+     Eigenvalues ---    0.30329   0.37858   0.39243   0.42010   0.44636
+     Eigenvalues ---    0.45557   0.46784   0.48276   0.53130   0.57440
+     Eigenvalues ---    1.099831000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.81678891D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.96829    0.03171
+ Iteration  1 RMS(Cart)=  0.00033102 RMS(Int)=  0.00000029
+ Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000028
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000032
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85065  -0.00004  -0.00002  -0.00002  -0.00004   2.85060
+    R2        2.24560  -0.00015   0.00001  -0.00013  -0.00012   2.24547
+    R3        2.51509   0.00003   0.00001   0.00002   0.00003   2.51512
+    R4        2.88445  -0.00015   0.00002  -0.00039  -0.00037   2.88408
+    R5        2.04635   0.00003   0.00002   0.00006   0.00008   2.04644
+    R6        2.05506  -0.00009   0.00004  -0.00024  -0.00020   2.05485
+    R7        2.04931   0.00002  -0.00002   0.00006   0.00004   2.04936
+    R8        2.04886   0.00012  -0.00003   0.00029   0.00026   2.04912
+    R9        2.04506  -0.00001  -0.00000   0.00000   0.00000   2.04506
+   R10        1.79997  -0.00001  -0.00000  -0.00001  -0.00002   1.79995
+    A1        2.18949  -0.00008  -0.00002  -0.00023  -0.00025   2.18924
+    A2        1.96149  -0.00001   0.00003  -0.00002   0.00002   1.96151
+    A3        2.13212   0.00008  -0.00001   0.00024   0.00024   2.13235
+    A4        1.96400  -0.00004   0.00003  -0.00021  -0.00018   1.96382
+    A5        1.89829  -0.00004  -0.00017  -0.00021  -0.00039   1.89791
+    A6        1.85882   0.00006   0.00010   0.00033   0.00043   1.85925
+    A7        1.94740   0.00046  -0.00015   0.00019   0.00004   1.94744
+    A8        1.92958  -0.00045   0.00022  -0.00025  -0.00003   1.92955
+    A9        1.86076   0.00001  -0.00002   0.00018   0.00015   1.86091
+   A10        1.93795   0.00001  -0.00007   0.00015   0.00008   1.93803
+   A11        1.92258   0.00002   0.00001   0.00006   0.00007   1.92265
+   A12        1.93547   0.00000   0.00002   0.00009   0.00011   1.93558
+   A13        1.88676  -0.00002   0.00004  -0.00025  -0.00021   1.88655
+   A14        1.88383   0.00001  -0.00000   0.00013   0.00013   1.88396
+   A15        1.89580  -0.00002   0.00001  -0.00020  -0.00019   1.89561
+   A16        1.88587  -0.00000  -0.00001   0.00007   0.00006   1.88593
+    D1        0.53797  -0.00047  -0.00031  -0.00007  -0.00038   0.53759
+    D2        2.70487   0.00006  -0.00061  -0.00013  -0.00074   2.70413
+    D3       -1.57894   0.00008  -0.00066   0.00014  -0.00052  -1.57946
+    D4       -2.61799  -0.00112  -0.00000   0.00000  -0.00000  -2.61799
+    D5       -0.45110  -0.00059  -0.00030  -0.00006  -0.00036  -0.45146
+    D6        1.54828  -0.00057  -0.00036   0.00021  -0.00015   1.54814
+    D7       -3.10629   0.00031  -0.00007  -0.00031  -0.00038  -3.10667
+    D8        0.02147  -0.00032   0.00023  -0.00025  -0.00002   0.02145
+    D9        1.09967   0.00019  -0.00031  -0.00002  -0.00033   1.09934
+   D10       -3.09396   0.00017  -0.00030  -0.00019  -0.00049  -3.09445
+   D11       -0.99471   0.00017  -0.00028  -0.00034  -0.00062  -0.99532
+   D12       -1.03983  -0.00008   0.00000   0.00028   0.00028  -1.03955
+   D13        1.04972  -0.00009   0.00001   0.00011   0.00012   1.04984
+   D14       -3.13421  -0.00009   0.00004  -0.00004  -0.00001  -3.13421
+   D15       -3.10751  -0.00008  -0.00002   0.00010   0.00008  -3.10742
+   D16       -1.01795  -0.00009  -0.00001  -0.00007  -0.00008  -1.01803
+   D17        1.08130  -0.00010   0.00002  -0.00022  -0.00020   1.08110
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000154     0.000450     YES
+ RMS     Force            0.000048     0.000300     YES
+ Maximum Displacement     0.001035     0.001800     YES
+ RMS     Displacement     0.000331     0.001200     YES
+ Predicted change in Energy=-1.442691D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5085         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1883         -DE/DX =   -0.0002              !
+ ! R3    R(1,5)                  1.3309         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5264         -DE/DX =   -0.0002              !
+ ! R5    R(2,6)                  1.0829         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0875         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0844         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0822         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.4483         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.3853         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1612         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              112.5289         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              108.7641         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.5023         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.5778         -DE/DX =    0.0005              !
+ ! A8    A(3,2,7)              110.5571         -DE/DX =   -0.0005              !
+ ! A9    A(6,2,7)              106.6135         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0365         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1555         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.8944         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1033         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9357         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.6212         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0526         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             30.8236         -DE/DX =   -0.0005              !
+ ! D2    D(4,1,2,6)            154.9775         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)            -90.4665         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)           -149.9998         -DE/DX =   -0.0011              !
+ ! D5    D(5,1,2,6)            -25.8459         -DE/DX =   -0.0006              !
+ ! D6    D(5,1,2,7)             88.7101         -DE/DX =   -0.0006              !
+ ! D7    D(2,1,5,11)          -177.9775         -DE/DX =    0.0003              !
+ ! D8    D(4,1,5,11)             1.2302         -DE/DX =   -0.0003              !
+ ! D9    D(1,2,3,8)             63.0064         -DE/DX =    0.0002              !
+ ! D10   D(1,2,3,9)           -177.271          -DE/DX =    0.0002              !
+ ! D11   D(1,2,3,10)           -56.9925         -DE/DX =    0.0002              !
+ ! D12   D(6,2,3,8)            -59.5779         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             60.1447         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.5769         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.0469         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.3243         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.9541         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02762395 RMS(Int)=  0.02006913
+ Iteration  2 RMS(Cart)=  0.00079022 RMS(Int)=  0.02006346
+ Iteration  3 RMS(Cart)=  0.00000271 RMS(Int)=  0.02006346
+ Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.02006346
+ Iteration  1 RMS(Cart)=  0.01578752 RMS(Int)=  0.01140124
+ Iteration  2 RMS(Cart)=  0.00900902 RMS(Int)=  0.01272217
+ Iteration  3 RMS(Cart)=  0.00513189 RMS(Int)=  0.01443561
+ Iteration  4 RMS(Cart)=  0.00292035 RMS(Int)=  0.01562088
+ Iteration  5 RMS(Cart)=  0.00166088 RMS(Int)=  0.01634692
+ Iteration  6 RMS(Cart)=  0.00094427 RMS(Int)=  0.01677407
+ Iteration  7 RMS(Cart)=  0.00053675 RMS(Int)=  0.01702111
+ Iteration  8 RMS(Cart)=  0.00030507 RMS(Int)=  0.01716283
+ Iteration  9 RMS(Cart)=  0.00017338 RMS(Int)=  0.01724379
+ Iteration 10 RMS(Cart)=  0.00009854 RMS(Int)=  0.01728992
+ Iteration 11 RMS(Cart)=  0.00005600 RMS(Int)=  0.01731618
+ Iteration 12 RMS(Cart)=  0.00003182 RMS(Int)=  0.01733112
+ Iteration 13 RMS(Cart)=  0.00001809 RMS(Int)=  0.01733962
+ Iteration 14 RMS(Cart)=  0.00001028 RMS(Int)=  0.01734444
+ Iteration 15 RMS(Cart)=  0.00000584 RMS(Int)=  0.01734719
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01734875
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01734963
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01735014
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01735042
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.054053    0.455936    0.294755
+      2          6           0       -1.428510    0.188979    0.373865
+      3          6           0       -2.233713    1.106017   -0.542937
+      4          8           0        0.555001    1.521606    0.135402
+      5          8           0        0.771479   -0.665712    0.316012
+      6          1           0       -1.618219   -0.832544    0.068356
+      7          1           0       -1.696766    0.254666    1.425621
+      8          1           0       -1.955951    0.960094   -1.581164
+      9          1           0       -3.293045    0.895901   -0.445071
+     10          1           0       -2.063608    2.145713   -0.295157
+     11          1           0        1.691781   -0.428956    0.250318
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508482   0.000000
+     3  C    2.521548   1.526380   0.000000
+     4  O    1.188273   2.401473   2.899963   0.000000
+     5  O    1.331633   2.360889   3.592770   2.205412   0.000000
+     6  H    2.123188   1.082975   2.123801   3.204590   2.408281
+     7  H    2.093976   1.087412   2.210957   2.887950   2.858419
+     8  H    2.795239   2.166784   1.084602   3.093020   3.698837
+     9  H    3.456005   2.155663   1.084394   3.941562   4.420208
+    10  H    2.772693   2.163272   1.082266   2.726170   4.039227
+    11  H    1.862032   3.183288   4.288928   2.260567   0.952536
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740794   0.000000
+     8  H    2.459376   3.099284   0.000000
+     9  H    2.460929   2.541412   1.755748   0.000000
+    10  H    3.033238   2.582965   1.752455   1.759551   0.000000
+    11  H    3.339474   3.651154   4.311581   5.204546   4.585783
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.573296   -0.097359    0.104316
+      2          6           0        0.722040    0.640775    0.334059
+      3          6           0        1.923731   -0.100004   -0.246477
+      4          8           0       -0.702747   -1.278559    0.103383
+      5          8           0       -1.573328    0.723037   -0.212124
+      6          1           0        0.665504    1.608203   -0.149390
+      7          1           0        0.782479    0.829702    1.403226
+      8          1           0        1.828514   -0.214934   -1.320761
+      9          1           0        2.835446    0.451952   -0.046397
+     10          1           0        2.015384   -1.087111    0.187710
+     11          1           0       -2.353579    0.195898   -0.355853
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8269897           3.8617150           3.0027647
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7971769782 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999922   -0.010256   -0.000776    0.007041 Ang=  -1.43 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522831.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843765582     A.U. after   12 cycles
+            NFock= 12  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000136277   -0.002580660   -0.018507387
+      2        6           0.000921140   -0.008151989   -0.003117106
+      3        6          -0.000523038    0.007299094    0.007094181
+      4        8          -0.000008151    0.001053868    0.006390737
+      5        8           0.000793304    0.000740371    0.006208940
+      6        1           0.003920614   -0.002357515    0.004029462
+      7        1          -0.005039469    0.004142146   -0.002153614
+      8        1           0.000743660   -0.000925313    0.000783066
+      9        1           0.000072145   -0.000034029    0.000072787
+     10        1          -0.000782983    0.000776542   -0.000799980
+     11        1           0.000039055    0.000037486   -0.000001087
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018507387 RMS     0.004605762
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008403604 RMS     0.002762036
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00284   0.01839   0.02237   0.05356   0.05788
+     Eigenvalues ---    0.06319   0.06637   0.10350   0.12283   0.15661
+     Eigenvalues ---    0.16980   0.17745   0.18828   0.22955   0.27972
+     Eigenvalues ---    0.30312   0.37845   0.39228   0.42010   0.44635
+     Eigenvalues ---    0.45544   0.46777   0.48263   0.53128   0.57440
+     Eigenvalues ---    1.099821000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.72392570D-03 EMin= 2.84132771D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03881021 RMS(Int)=  0.00167690
+ Iteration  2 RMS(Cart)=  0.00148181 RMS(Int)=  0.00051906
+ Iteration  3 RMS(Cart)=  0.00000147 RMS(Int)=  0.00051905
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051905
+ Iteration  1 RMS(Cart)=  0.00000183 RMS(Int)=  0.00000133
+ Iteration  2 RMS(Cart)=  0.00000104 RMS(Int)=  0.00000148
+ Iteration  3 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000168
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85062   0.00085   0.00000   0.00119   0.00119   2.85181
+    R2        2.24551   0.00008   0.00000  -0.00027  -0.00027   2.24524
+    R3        2.51642  -0.00011   0.00000  -0.00216  -0.00216   2.51426
+    R4        2.88444   0.00024   0.00000   0.00023   0.00023   2.88467
+    R5        2.04653   0.00040   0.00000  -0.00038  -0.00038   2.04614
+    R6        2.05491  -0.00059   0.00000  -0.00177  -0.00177   2.05314
+    R7        2.04960  -0.00043   0.00000   0.00044   0.00044   2.05004
+    R8        2.04921  -0.00006   0.00000   0.00135   0.00135   2.05055
+    R9        2.04519   0.00044   0.00000  -0.00023  -0.00023   2.04496
+   R10        1.80003   0.00005   0.00000  -0.00011  -0.00011   1.79992
+    A1        2.18962  -0.00101   0.00000  -0.00661  -0.00778   2.18184
+    A2        1.96016   0.00162   0.00000   0.00924   0.00807   1.96823
+    A3        2.12989  -0.00008   0.00000   0.00439   0.00323   2.13311
+    A4        1.96128  -0.00130   0.00000  -0.00567  -0.00664   1.95465
+    A5        1.90107  -0.00332   0.00000   0.00030  -0.00037   1.90070
+    A6        1.85718   0.00496   0.00000   0.00812   0.00669   1.86387
+    A7        1.88058   0.00768   0.00000   0.06067   0.06104   1.94162
+    A8        1.99821  -0.00775   0.00000  -0.06896  -0.06886   1.92935
+    A9        1.86149  -0.00035   0.00000   0.00747   0.00856   1.87005
+   A10        1.93802  -0.00234   0.00000  -0.00046  -0.00046   1.93756
+   A11        1.92273  -0.00013   0.00000   0.00065   0.00065   1.92338
+   A12        1.93557   0.00231   0.00000  -0.00041  -0.00041   1.93516
+   A13        1.88651   0.00078   0.00000  -0.00233  -0.00233   1.88418
+   A14        1.88405   0.00007   0.00000   0.00302   0.00302   1.88707
+   A15        1.89549  -0.00069   0.00000  -0.00048  -0.00048   1.89501
+   A16        1.88606  -0.00005   0.00000  -0.00038  -0.00038   1.88568
+    D1        0.60916  -0.00164   0.00000   0.08889   0.08873   0.69789
+    D2        2.69160   0.00494   0.00000   0.16130   0.16112   2.85273
+    D3       -1.59085   0.00547   0.00000   0.17429   0.17437  -1.41648
+    D4       -2.44346  -0.00840   0.00000   0.00000   0.00000  -2.44346
+    D5       -0.36101  -0.00183   0.00000   0.07242   0.07239  -0.28862
+    D6        1.63972  -0.00129   0.00000   0.08540   0.08564   1.72536
+    D7        3.12704   0.00322   0.00000   0.03981   0.04007  -3.11608
+    D8        0.07093  -0.00322   0.00000  -0.04493  -0.04518   0.02575
+    D9        1.06952   0.00039   0.00000   0.03186   0.03164   1.10115
+   D10       -3.12428  -0.00022   0.00000   0.02908   0.02885  -3.09542
+   D11       -1.02524   0.00032   0.00000   0.02863   0.02841  -0.99683
+   D12       -1.02486   0.00022   0.00000  -0.00511  -0.00562  -1.03047
+   D13        1.06454  -0.00039   0.00000  -0.00790  -0.00840   1.05614
+   D14       -3.11961   0.00015   0.00000  -0.00834  -0.00884  -3.12846
+   D15       -3.09231   0.00008   0.00000  -0.01434  -0.01361  -3.10592
+   D16       -1.00291  -0.00052   0.00000  -0.01712  -0.01640  -1.01931
+   D17        1.09612   0.00002   0.00000  -0.01756  -0.01684   1.07929
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004943     0.000450     NO
+ RMS     Force            0.001979     0.000300     NO
+ Maximum Displacement     0.146877     0.001800     NO
+ RMS     Displacement     0.038762     0.001200     NO
+ Predicted change in Energy=-1.489884D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.052911    0.444886    0.274240
+      2          6           0       -1.429005    0.171830    0.356586
+      3          6           0       -2.232997    1.103335   -0.546796
+      4          8           0        0.544714    1.524724    0.213126
+      5          8           0        0.782443   -0.667760    0.275995
+      6          1           0       -1.608622   -0.866738    0.108572
+      7          1           0       -1.715850    0.307224    1.395729
+      8          1           0       -1.978154    0.949148   -1.589940
+      9          1           0       -3.295035    0.913681   -0.430334
+     10          1           0       -2.039037    2.139559   -0.302551
+     11          1           0        1.701132   -0.418189    0.245371
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509111   0.000000
+     3  C    2.516552   1.526500   0.000000
+     4  O    1.188131   2.397179   2.910452   0.000000
+     5  O    1.330488   2.366835   3.592582   2.206230   0.000000
+     6  H    2.123322   1.082772   2.168072   3.219763   2.405165
+     7  H    2.098858   1.086476   2.162091   2.826837   2.906178
+     8  H    2.802619   2.166737   1.084835   3.153917   3.703647
+     9  H    3.453250   2.156769   1.085107   3.940950   4.430088
+    10  H    2.753335   2.162997   1.082145   2.705496   4.022002
+    11  H    1.860742   3.187201   4.291845   2.261250   0.952477
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745410   0.000000
+     8  H    2.513749   3.065141   0.000000
+     9  H    2.510836   2.489201   1.755027   0.000000
+    10  H    3.064653   2.519138   1.754468   1.759727   0.000000
+    11  H    3.342811   3.677678   4.333027   5.214608   4.564116
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570128   -0.096601    0.077027
+      2          6           0        0.724260    0.630246    0.348449
+      3          6           0        1.923875   -0.092281   -0.259071
+      4          8           0       -0.709293   -1.276113    0.109298
+      5          8           0       -1.573381    0.728416   -0.211123
+      6          1           0        0.643856    1.642279   -0.028009
+      7          1           0        0.826201    0.697247    1.428055
+      8          1           0        1.847332   -0.131986   -1.340474
+      9          1           0        2.841874    0.428773   -0.007600
+     10          1           0        1.990909   -1.106940    0.111079
+     11          1           0       -2.356829    0.204018   -0.346870
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8323396           3.8489897           3.0033353
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7715969785 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.44D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999933   -0.011535   -0.000466    0.000994 Ang=  -1.33 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845228069     A.U. after   12 cycles
+            NFock= 12  Conv=0.80D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000709601   -0.000034027   -0.002228111
+      2        6           0.000827071   -0.002426217   -0.001082298
+      3        6          -0.001272455    0.001138294    0.000613140
+      4        8           0.000682778    0.000522997    0.000545132
+      5        8          -0.000051046    0.000146540    0.001605342
+      6        1          -0.000106087    0.000128396    0.000482815
+      7        1          -0.000134141    0.000288665    0.000093440
+      8        1           0.000043640    0.000100733    0.000073671
+      9        1           0.000520316    0.000064566    0.000020400
+     10        1           0.000072652    0.000042982   -0.000051365
+     11        1           0.000126873    0.000027071   -0.000072166
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002426217 RMS     0.000794593
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001624334 RMS     0.000449029
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.46D-03 DEPred=-1.49D-03 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.7941D+00 9.1396D-01
+ Trust test= 9.82D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00284   0.01870   0.02237   0.05399   0.05788
+     Eigenvalues ---    0.06319   0.06635   0.10313   0.12303   0.15664
+     Eigenvalues ---    0.16983   0.17790   0.18822   0.23020   0.28000
+     Eigenvalues ---    0.30328   0.37863   0.39251   0.42012   0.44642
+     Eigenvalues ---    0.45538   0.46783   0.48269   0.53144   0.57441
+     Eigenvalues ---    1.100041000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.57841078D-05 EMin= 2.84098631D-03
+ Quartic linear search produced a step of  0.07368.
+ Iteration  1 RMS(Cart)=  0.00515371 RMS(Int)=  0.00004975
+ Iteration  2 RMS(Cart)=  0.00002357 RMS(Int)=  0.00004339
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004339
+ Iteration  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000004
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85181   0.00018   0.00009   0.00003   0.00012   2.85193
+    R2        2.24524   0.00073  -0.00002   0.00051   0.00049   2.24573
+    R3        2.51426  -0.00010  -0.00016   0.00006  -0.00010   2.51416
+    R4        2.88467   0.00077   0.00002   0.00195   0.00197   2.88664
+    R5        2.04614  -0.00022  -0.00003  -0.00087  -0.00089   2.04525
+    R6        2.05314   0.00016  -0.00013   0.00053   0.00040   2.05354
+    R7        2.05004  -0.00007   0.00003  -0.00001   0.00003   2.05007
+    R8        2.05055  -0.00052   0.00010  -0.00113  -0.00103   2.04952
+    R9        2.04496   0.00004  -0.00002  -0.00004  -0.00006   2.04490
+   R10        1.79992   0.00013  -0.00001   0.00028   0.00027   1.80019
+    A1        2.18184   0.00053  -0.00057   0.00232   0.00165   2.18349
+    A2        1.96823  -0.00018   0.00059  -0.00137  -0.00088   1.96735
+    A3        2.13311  -0.00034   0.00024  -0.00095  -0.00081   2.13230
+    A4        1.95465   0.00023  -0.00049   0.00197   0.00139   1.95604
+    A5        1.90070   0.00002  -0.00003   0.00454   0.00445   1.90515
+    A6        1.86387  -0.00007   0.00049  -0.00459  -0.00421   1.85966
+    A7        1.94162   0.00063   0.00450  -0.00020   0.00430   1.94593
+    A8        1.92935  -0.00082  -0.00507  -0.00077  -0.00584   1.92351
+    A9        1.87005  -0.00002   0.00063  -0.00118  -0.00046   1.86960
+   A10        1.93756   0.00005  -0.00003   0.00133   0.00130   1.93886
+   A11        1.92338  -0.00009   0.00005  -0.00058  -0.00053   1.92284
+   A12        1.93516  -0.00000  -0.00003  -0.00144  -0.00147   1.93369
+   A13        1.88418   0.00006  -0.00017   0.00063   0.00046   1.88464
+   A14        1.88707  -0.00007   0.00022  -0.00059  -0.00037   1.88670
+   A15        1.89501   0.00005  -0.00004   0.00069   0.00066   1.89567
+   A16        1.88568   0.00001  -0.00003  -0.00014  -0.00017   1.88551
+    D1        0.69789  -0.00047   0.00654   0.00306   0.00958   0.70747
+    D2        2.85273   0.00051   0.01187   0.00736   0.01923   2.87195
+    D3       -1.41648   0.00045   0.01285   0.00584   0.01869  -1.39779
+    D4       -2.44346  -0.00162   0.00000   0.00000  -0.00000  -2.44346
+    D5       -0.28862  -0.00065   0.00533   0.00430   0.00964  -0.27898
+    D6        1.72536  -0.00071   0.00631   0.00278   0.00910   1.73446
+    D7       -3.11608   0.00050   0.00295  -0.00121   0.00176  -3.11432
+    D8        0.02575  -0.00062  -0.00333  -0.00417  -0.00751   0.01825
+    D9        1.10115   0.00035   0.00233   0.00375   0.00606   1.10722
+   D10       -3.09542   0.00040   0.00213   0.00502   0.00713  -3.08830
+   D11       -0.99683   0.00040   0.00209   0.00457   0.00665  -0.99018
+   D12       -1.03047  -0.00030  -0.00041  -0.00339  -0.00384  -1.03432
+   D13        1.05614  -0.00025  -0.00062  -0.00212  -0.00278   1.05336
+   D14       -3.12846  -0.00024  -0.00065  -0.00256  -0.00326  -3.13171
+   D15       -3.10592  -0.00014  -0.00100  -0.00127  -0.00222  -3.10814
+   D16       -1.01931  -0.00009  -0.00121  -0.00000  -0.00116  -1.02046
+   D17        1.07929  -0.00009  -0.00124  -0.00045  -0.00164   1.07765
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000768     0.000450     NO
+ RMS     Force            0.000247     0.000300     YES
+ Maximum Displacement     0.022204     0.001800     NO
+ RMS     Displacement     0.005150     0.001200     NO
+ Predicted change in Energy=-1.513819D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.053628    0.444794    0.273216
+      2          6           0       -1.428142    0.169864    0.353104
+      3          6           0       -2.234473    1.102660   -0.548620
+      4          8           0        0.546649    1.525008    0.224875
+      5          8           0        0.783384   -0.667641    0.272816
+      6          1           0       -1.610007   -0.869515    0.112295
+      7          1           0       -1.713849    0.312296    1.391843
+      8          1           0       -1.984386    0.948532   -1.592938
+      9          1           0       -3.295759    0.915010   -0.427255
+     10          1           0       -2.036734    2.138255   -0.304877
+     11          1           0        1.702188   -0.417564    0.245541
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509176   0.000000
+     3  C    2.518652   1.527542   0.000000
+     4  O    1.188389   2.398470   2.917415   0.000000
+     5  O    1.330434   2.366159   3.593909   2.205913   0.000000
+     6  H    2.126261   1.082300   2.171691   3.224528   2.407247
+     7  H    2.095914   1.086689   2.158963   2.818214   2.906659
+     8  H    2.808877   2.168597   1.084850   3.169055   3.708586
+     9  H    3.454005   2.156894   1.084560   3.944803   4.431059
+    10  H    2.751657   2.162843   1.082113   2.707504   4.019932
+    11  H    1.860693   3.186787   4.294074   2.260372   0.952620
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744908   0.000000
+     8  H    2.520571   3.063806   0.000000
+     9  H    2.513444   2.484918   1.754890   0.000000
+    10  H    3.066400   2.513412   1.754219   1.759673   0.000000
+    11  H    3.345542   3.676413   4.340167   5.216117   4.562314
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.570128   -0.096835    0.073985
+      2          6           0        0.724751    0.627656    0.349693
+      3          6           0        1.926279   -0.092065   -0.259992
+      4          8           0       -0.714460   -1.275899    0.109259
+      5          8           0       -1.571708    0.731259   -0.210890
+      6          1           0        0.646522    1.644833   -0.011698
+      7          1           0        0.826668    0.679074    1.430370
+      8          1           0        1.855528   -0.121961   -1.342119
+      9          1           0        2.843592    0.424132    0.001440
+     10          1           0        1.987961   -1.110275    0.101135
+     11          1           0       -2.356336    0.208776   -0.348201
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8278511           3.8431338           2.9999972
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7180486405 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001731    0.000265    0.000725 Ang=  -0.22 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522830.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.845242984     A.U. after   11 cycles
+            NFock= 11  Conv=0.57D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000248481   -0.000157767   -0.001169994
+      2        6           0.000343769   -0.000828962   -0.000583860
+      3        6          -0.000467025    0.000614220    0.000512170
+      4        8           0.000043329    0.000178656   -0.000007267
+      5        8           0.000122776    0.000076597    0.001061236
+      6        1           0.000050970    0.000015421   -0.000013524
+      7        1          -0.000053331    0.000002990    0.000107614
+      8        1           0.000036321    0.000013230    0.000063583
+      9        1           0.000166477    0.000044241    0.000018003
+     10        1           0.000020297    0.000063257   -0.000005136
+     11        1          -0.000015102   -0.000021883    0.000017175
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001169994 RMS     0.000377347
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001083624 RMS     0.000259966
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.49D-05 DEPred=-1.51D-05 R= 9.85D-01
+ TightC=F SS=  1.41D+00  RLast= 3.64D-02 DXNew= 2.7941D+00 1.0931D-01
+ Trust test= 9.85D-01 RLast= 3.64D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00284   0.01959   0.02249   0.05396   0.05782
+     Eigenvalues ---    0.06303   0.06644   0.10312   0.12286   0.15603
+     Eigenvalues ---    0.16960   0.17790   0.18800   0.22999   0.28317
+     Eigenvalues ---    0.30391   0.37856   0.39172   0.41918   0.44389
+     Eigenvalues ---    0.44689   0.46797   0.48265   0.53091   0.57442
+     Eigenvalues ---    1.092741000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.48160478D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99219    0.00781
+ Iteration  1 RMS(Cart)=  0.00053943 RMS(Int)=  0.00000025
+ Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000012
+ Iteration  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000004
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85193  -0.00008  -0.00000  -0.00029  -0.00029   2.85164
+    R2        2.24573   0.00018  -0.00000   0.00018   0.00017   2.24590
+    R3        2.51416   0.00001   0.00000  -0.00003  -0.00003   2.51413
+    R4        2.88664   0.00023  -0.00002   0.00057   0.00056   2.88719
+    R5        2.04525  -0.00002   0.00001  -0.00001  -0.00001   2.04524
+    R6        2.05354   0.00012  -0.00000   0.00029   0.00028   2.05383
+    R7        2.05007  -0.00005  -0.00000  -0.00011  -0.00011   2.04996
+    R8        2.04952  -0.00017   0.00001  -0.00040  -0.00039   2.04913
+    R9        2.04490   0.00006   0.00000   0.00012   0.00012   2.04502
+   R10        1.80019  -0.00002  -0.00000  -0.00004  -0.00004   1.80015
+    A1        2.18349  -0.00009  -0.00001  -0.00027  -0.00028   2.18321
+    A2        1.96735   0.00010   0.00001   0.00030   0.00031   1.96766
+    A3        2.13230  -0.00002   0.00001  -0.00003  -0.00003   2.13228
+    A4        1.95604   0.00011  -0.00001   0.00029   0.00027   1.95631
+    A5        1.90515  -0.00009  -0.00003  -0.00034  -0.00037   1.90477
+    A6        1.85966   0.00000   0.00003   0.00023   0.00026   1.85992
+    A7        1.94593   0.00041  -0.00003  -0.00008  -0.00011   1.94581
+    A8        1.92351  -0.00046   0.00005  -0.00013  -0.00008   1.92343
+    A9        1.86960   0.00002   0.00000   0.00003   0.00003   1.86963
+   A10        1.93886  -0.00004  -0.00001  -0.00029  -0.00030   1.93857
+   A11        1.92284  -0.00001   0.00000  -0.00007  -0.00007   1.92278
+   A12        1.93369   0.00001   0.00001  -0.00005  -0.00004   1.93365
+   A13        1.88464   0.00004  -0.00000   0.00046   0.00046   1.88510
+   A14        1.88670  -0.00000   0.00000  -0.00012  -0.00011   1.88658
+   A15        1.89567  -0.00000  -0.00001   0.00008   0.00008   1.89575
+   A16        1.88551   0.00003   0.00000   0.00009   0.00009   1.88561
+    D1        0.70747  -0.00044  -0.00007   0.00023   0.00016   0.70763
+    D2        2.87195   0.00009  -0.00015   0.00008  -0.00007   2.87189
+    D3       -1.39779   0.00006  -0.00015   0.00007  -0.00008  -1.39786
+    D4       -2.44346  -0.00108   0.00000   0.00000  -0.00000  -2.44346
+    D5       -0.27898  -0.00056  -0.00008  -0.00015  -0.00022  -0.27921
+    D6        1.73446  -0.00058  -0.00007  -0.00016  -0.00023   1.73423
+    D7       -3.11432   0.00033  -0.00001   0.00061   0.00060  -3.11372
+    D8        0.01825  -0.00030   0.00006   0.00039   0.00044   0.01869
+    D9        1.10722   0.00015  -0.00005   0.00067   0.00063   1.10784
+   D10       -3.08830   0.00017  -0.00006   0.00102   0.00096  -3.08733
+   D11       -0.99018   0.00017  -0.00005   0.00104   0.00099  -0.98919
+   D12       -1.03432  -0.00010   0.00003   0.00096   0.00099  -1.03332
+   D13        1.05336  -0.00008   0.00002   0.00131   0.00133   1.05469
+   D14       -3.13171  -0.00008   0.00003   0.00133   0.00136  -3.13036
+   D15       -3.10814  -0.00008   0.00002   0.00106   0.00108  -3.10706
+   D16       -1.02046  -0.00006   0.00001   0.00141   0.00142  -1.01905
+   D17        1.07765  -0.00006   0.00001   0.00143   0.00145   1.07910
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000230     0.000450     YES
+ RMS     Force            0.000067     0.000300     YES
+ Maximum Displacement     0.001460     0.001800     YES
+ RMS     Displacement     0.000539     0.001200     YES
+ Predicted change in Energy=-2.737663D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5092         -DE/DX =   -0.0001              !
+ ! R2    R(1,4)                  1.1884         -DE/DX =    0.0002              !
+ ! R3    R(1,5)                  1.3304         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5275         -DE/DX =    0.0002              !
+ ! R5    R(2,6)                  1.0823         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0867         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0848         -DE/DX =   -0.0001              !
+ ! R8    R(3,9)                  1.0846         -DE/DX =   -0.0002              !
+ ! R9    R(3,10)                 1.0821         -DE/DX =    0.0001              !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.1048         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.7209         -DE/DX =    0.0001              !
+ ! A3    A(4,1,5)              122.172          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.0728         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              109.1568         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              106.5506         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.4933         -DE/DX =    0.0004              !
+ ! A8    A(3,2,7)              110.2088         -DE/DX =   -0.0005              !
+ ! A9    A(6,2,7)              107.12           -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0887         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1709         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.792          -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9821         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.0998         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.6139         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0319         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             40.5353         -DE/DX =   -0.0004              !
+ ! D2    D(4,1,2,6)            164.5508         -DE/DX =    0.0001              !
+ ! D3    D(4,1,2,7)            -80.0873         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)           -140.0            -DE/DX =   -0.0011              !
+ ! D5    D(5,1,2,6)            -15.9845         -DE/DX =   -0.0006              !
+ ! D6    D(5,1,2,7)             99.3775         -DE/DX =   -0.0006              !
+ ! D7    D(2,1,5,11)          -178.4372         -DE/DX =    0.0003              !
+ ! D8    D(4,1,5,11)             1.0455         -DE/DX =   -0.0003              !
+ ! D9    D(1,2,3,8)             63.4388         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -176.9464         -DE/DX =    0.0002              !
+ ! D11   D(1,2,3,10)           -56.7333         -DE/DX =    0.0002              !
+ ! D12   D(6,2,3,8)            -59.2619         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             60.3529         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.434          -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.0831         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.4683         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.7448         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02773023 RMS(Int)=  0.02006733
+ Iteration  2 RMS(Cart)=  0.00077383 RMS(Int)=  0.02006171
+ Iteration  3 RMS(Cart)=  0.00000264 RMS(Int)=  0.02006171
+ Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.02006171
+ Iteration  1 RMS(Cart)=  0.01586157 RMS(Int)=  0.01139724
+ Iteration  2 RMS(Cart)=  0.00905428 RMS(Int)=  0.01271743
+ Iteration  3 RMS(Cart)=  0.00515780 RMS(Int)=  0.01442987
+ Iteration  4 RMS(Cart)=  0.00293471 RMS(Int)=  0.01561414
+ Iteration  5 RMS(Cart)=  0.00166869 RMS(Int)=  0.01633936
+ Iteration  6 RMS(Cart)=  0.00094847 RMS(Int)=  0.01676589
+ Iteration  7 RMS(Cart)=  0.00053899 RMS(Int)=  0.01701251
+ Iteration  8 RMS(Cart)=  0.00030625 RMS(Int)=  0.01715393
+ Iteration  9 RMS(Cart)=  0.00017400 RMS(Int)=  0.01723470
+ Iteration 10 RMS(Cart)=  0.00009886 RMS(Int)=  0.01728071
+ Iteration 11 RMS(Cart)=  0.00005616 RMS(Int)=  0.01730689
+ Iteration 12 RMS(Cart)=  0.00003191 RMS(Int)=  0.01732178
+ Iteration 13 RMS(Cart)=  0.00001813 RMS(Int)=  0.01733024
+ Iteration 14 RMS(Cart)=  0.00001030 RMS(Int)=  0.01733505
+ Iteration 15 RMS(Cart)=  0.00000585 RMS(Int)=  0.01733778
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01733934
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01734022
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01734072
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01734100
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047838    0.457606    0.337593
+      2          6           0       -1.436905    0.196451    0.404813
+      3          6           0       -2.217465    1.087309   -0.560569
+      4          8           0        0.552181    1.533475    0.311430
+      5          8           0        0.758787   -0.658679    0.195112
+      6          1           0       -1.632207   -0.832654    0.132269
+      7          1           0       -1.723008    0.311790    1.446985
+      8          1           0       -1.927374    0.896653   -1.588458
+      9          1           0       -3.280746    0.894118   -0.470986
+     10          1           0       -2.037421    2.133267   -0.348935
+     11          1           0        1.678819   -0.417635    0.140744
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509033   0.000000
+     3  C    2.516906   1.528027   0.000000
+     4  O    1.188504   2.398503   2.937752   0.000000
+     5  O    1.331106   2.365647   3.532366   2.204939   0.000000
+     6  H    2.128257   1.082349   2.123396   3.225247   2.398139
+     7  H    2.094733   1.086868   2.208210   2.821079   2.944199
+     8  H    2.793546   2.168864   1.084923   3.187995   3.579895
+     9  H    3.453087   2.157200   1.084396   3.963872   4.378664
+    10  H    2.761786   2.163333   1.082235   2.738954   3.988700
+    11  H    1.861423   3.186623   4.235295   2.259486   0.952637
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745415   0.000000
+     8  H    2.457342   3.098023   0.000000
+     9  H    2.462385   2.538556   1.755097   0.000000
+    10  H    3.031904   2.577200   1.754349   1.759615   0.000000
+    11  H    3.336945   3.716282   4.209765   5.166449   4.534018
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.576503   -0.096258    0.120510
+      2          6           0        0.739595    0.576975    0.423530
+      3          6           0        1.904039   -0.091661   -0.305758
+      4          8           0       -0.755309   -1.271106    0.103099
+      5          8           0       -1.521851    0.766894   -0.244361
+      6          1           0        0.697547    1.608373    0.098062
+      7          1           0        0.838769    0.586249    1.505824
+      8          1           0        1.777922   -0.029353   -1.381523
+      9          1           0        2.836849    0.397921   -0.048678
+     10          1           0        1.976839   -1.137156   -0.035810
+     11          1           0       -2.313443    0.273328   -0.437470
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5538924           3.8706277           3.0528054
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8119478131 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.51D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999838   -0.015420   -0.000653    0.009305 Ang=  -2.07 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522886.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843386396     A.U. after   12 cycles
+            NFock= 12  Conv=0.44D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000490412   -0.000177235   -0.018387626
+      2        6           0.001208953   -0.009104667   -0.002373131
+      3        6          -0.000516515    0.007410330    0.006472252
+      4        8           0.000027507    0.000274508    0.006507640
+      5        8           0.000855797   -0.000190371    0.005991360
+      6        1           0.003683894   -0.002355134    0.004227827
+      7        1          -0.004916398    0.004214952   -0.002506104
+      8        1           0.000744391   -0.000878139    0.000871161
+      9        1           0.000152221   -0.000052220    0.000111603
+     10        1          -0.000761917    0.000815949   -0.000813113
+     11        1           0.000012481    0.000042026   -0.000101870
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018387626 RMS     0.004585145
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008080908 RMS     0.002711128
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00284   0.01950   0.02250   0.05368   0.05804
+     Eigenvalues ---    0.06301   0.06648   0.10309   0.12315   0.15601
+     Eigenvalues ---    0.16961   0.17776   0.18822   0.23002   0.28294
+     Eigenvalues ---    0.30373   0.37851   0.39159   0.41914   0.44370
+     Eigenvalues ---    0.44690   0.46790   0.48253   0.53086   0.57442
+     Eigenvalues ---    1.092721000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.72062585D-03 EMin= 2.83859686D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03832434 RMS(Int)=  0.00160649
+ Iteration  2 RMS(Cart)=  0.00143089 RMS(Int)=  0.00049588
+ Iteration  3 RMS(Cart)=  0.00000140 RMS(Int)=  0.00049588
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049588
+ Iteration  1 RMS(Cart)=  0.00000133 RMS(Int)=  0.00000096
+ Iteration  2 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000107
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85166   0.00066   0.00000  -0.00088  -0.00088   2.85077
+    R2        2.24595   0.00012   0.00000   0.00140   0.00140   2.24734
+    R3        2.51543  -0.00004   0.00000  -0.00221  -0.00221   2.51321
+    R4        2.88755   0.00025   0.00000   0.00624   0.00624   2.89379
+    R5        2.04534   0.00051   0.00000  -0.00052  -0.00052   2.04483
+    R6        2.05388  -0.00066   0.00000   0.00027   0.00027   2.05415
+    R7        2.05021  -0.00047   0.00000  -0.00065  -0.00065   2.04956
+    R8        2.04921  -0.00013   0.00000  -0.00255  -0.00255   2.04666
+    R9        2.04513   0.00050   0.00000   0.00073   0.00073   2.04586
+   R10        1.80022   0.00003   0.00000  -0.00031  -0.00031   1.79991
+    A1        2.18360  -0.00108   0.00000  -0.00660  -0.00773   2.17587
+    A2        1.96616   0.00154   0.00000   0.01046   0.00933   1.97549
+    A3        2.12956   0.00008   0.00000   0.00338   0.00225   2.13181
+    A4        1.95365  -0.00163   0.00000  -0.00417  -0.00507   1.94857
+    A5        1.90802  -0.00309   0.00000  -0.00031  -0.00099   1.90703
+    A6        1.85808   0.00497   0.00000   0.00815   0.00683   1.86491
+    A7        1.87871   0.00762   0.00000   0.05912   0.05946   1.93817
+    A8        1.99266  -0.00759   0.00000  -0.06933  -0.06920   1.92347
+    A9        1.87010  -0.00037   0.00000   0.00782   0.00888   1.87898
+   A10        1.93856  -0.00234   0.00000  -0.00239  -0.00239   1.93617
+   A11        1.92285  -0.00021   0.00000  -0.00056  -0.00056   1.92229
+   A12        1.93365   0.00231   0.00000  -0.00118  -0.00119   1.93246
+   A13        1.88508   0.00083   0.00000   0.00193   0.00193   1.88701
+   A14        1.88665   0.00007   0.00000   0.00177   0.00177   1.88843
+   A15        1.89563  -0.00067   0.00000   0.00060   0.00060   1.89623
+   A16        1.88572  -0.00005   0.00000  -0.00006  -0.00006   1.88565
+    D1        0.77943  -0.00156   0.00000   0.08719   0.08705   0.86648
+    D2        2.85936   0.00489   0.00000   0.15808   0.15792   3.01728
+    D3       -1.40920   0.00555   0.00000   0.17138   0.17147  -1.23774
+    D4       -2.26893  -0.00808   0.00000   0.00000   0.00000  -2.26893
+    D5       -0.18900  -0.00163   0.00000   0.07090   0.07087  -0.11813
+    D6        1.82562  -0.00097   0.00000   0.08420   0.08442   1.91004
+    D7        3.11991   0.00302   0.00000   0.03737   0.03759  -3.12568
+    D8        0.06826  -0.00320   0.00000  -0.04611  -0.04634   0.02192
+    D9        1.07842   0.00037   0.00000   0.02939   0.02919   1.10761
+   D10       -3.11674  -0.00023   0.00000   0.02990   0.02971  -3.08703
+   D11       -1.01870   0.00030   0.00000   0.02952   0.02933  -0.98937
+   D12       -1.01872   0.00022   0.00000  -0.00618  -0.00668  -1.02539
+   D13        1.06931  -0.00038   0.00000  -0.00567  -0.00616   1.06315
+   D14       -3.11583   0.00014   0.00000  -0.00604  -0.00654  -3.12238
+   D15       -3.09231   0.00007   0.00000  -0.01434  -0.01365  -3.10595
+   D16       -1.00428  -0.00053   0.00000  -0.01382  -0.01313  -1.01741
+   D17        1.09376  -0.00000   0.00000  -0.01420  -0.01351   1.08025
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005041     0.000450     NO
+ RMS     Force            0.001981     0.000300     NO
+ Maximum Displacement     0.145173     0.001800     NO
+ RMS     Displacement     0.038277     0.001200     NO
+ Predicted change in Energy=-1.482937D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.046739    0.447422    0.317446
+      2          6           0       -1.436187    0.179760    0.388537
+      3          6           0       -2.220006    1.085470   -0.565552
+      4          8           0        0.543705    1.525527    0.388252
+      5          8           0        0.770980   -0.656404    0.156913
+      6          1           0       -1.621232   -0.864388    0.173131
+      7          1           0       -1.740667    0.363507    1.415727
+      8          1           0       -1.951027    0.886630   -1.597261
+      9          1           0       -3.283344    0.911877   -0.455265
+     10          1           0       -2.016157    2.128258   -0.357934
+     11          1           0        1.689696   -0.405959    0.136005
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508565   0.000000
+     3  C    2.514940   1.531329   0.000000
+     4  O    1.189243   2.393963   2.956601   0.000000
+     5  O    1.329935   2.371582   3.535827   2.205900   0.000000
+     6  H    2.126923   1.082075   2.169361   3.231861   2.401291
+     7  H    2.099544   1.087009   2.162513   2.761222   2.988845
+     8  H    2.801798   2.169820   1.084579   3.251790   3.587115
+     9  H    3.449965   2.158701   1.083045   3.966660   4.389967
+    10  H    2.745340   2.165694   1.082620   2.733674   3.973354
+    11  H    1.860238   3.190295   4.242913   2.259992   0.952470
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751010   0.000000
+     8  H    2.511795   3.065290   0.000000
+     9  H    2.512492   2.486197   1.754954   0.000000
+    10  H    3.064951   2.517164   1.755510   1.759210   0.000000
+    11  H    3.342721   3.741277   4.234366   5.178554   4.516590
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.572740   -0.095468    0.093529
+      2          6           0        0.740876    0.561217    0.438414
+      3          6           0        1.908469   -0.080257   -0.316707
+      4          8           0       -0.765773   -1.268892    0.104089
+      5          8           0       -1.521570    0.774736   -0.239931
+      6          1           0        0.676695    1.620573    0.227388
+      7          1           0        0.878701    0.446342    1.510513
+      8          1           0        1.800962    0.058822   -1.386946
+      9          1           0        2.843847    0.371803   -0.010612
+     10          1           0        1.956049   -1.143228   -0.116971
+     11          1           0       -2.317141    0.285986   -0.428051
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5587750           3.8494244           3.0478096
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7018147084 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.43D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999911   -0.013309   -0.000206    0.001256 Ang=  -1.53 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844827627     A.U. after   12 cycles
+            NFock= 12  Conv=0.83D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000473314    0.002223888   -0.001857342
+      2        6          -0.000501563   -0.001557077   -0.000729966
+      3        6           0.001470372    0.000687240    0.001599405
+      4        8          -0.000067574   -0.000854271    0.000426419
+      5        8          -0.000471974   -0.000373634    0.001384431
+      6        1          -0.000170768   -0.000060196    0.000431549
+      7        1           0.000134294    0.000146809   -0.000840907
+      8        1          -0.000169744   -0.000016676   -0.000272769
+      9        1          -0.000747864   -0.000158063   -0.000048392
+     10        1          -0.000091095   -0.000174123    0.000043555
+     11        1           0.000142602    0.000136104   -0.000135982
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002223888 RMS     0.000815933
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001334428 RMS     0.000448155
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.44D-03 DEPred=-1.48D-03 R= 9.72D-01
+ TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 2.7941D+00 8.9792D-01
+ Trust test= 9.72D-01 RLast= 2.99D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00284   0.02010   0.02244   0.05412   0.05805
+     Eigenvalues ---    0.06321   0.06653   0.10284   0.12225   0.15614
+     Eigenvalues ---    0.16957   0.17805   0.18872   0.23080   0.28339
+     Eigenvalues ---    0.30408   0.37855   0.39143   0.41932   0.44461
+     Eigenvalues ---    0.44709   0.46799   0.48261   0.53096   0.57442
+     Eigenvalues ---    1.092981000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.03564819D-05 EMin= 2.83971484D-03
+ Quartic linear search produced a step of  0.05980.
+ Iteration  1 RMS(Cart)=  0.00395194 RMS(Int)=  0.00003628
+ Iteration  2 RMS(Cart)=  0.00001492 RMS(Int)=  0.00003333
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003333
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85077   0.00028  -0.00005   0.00101   0.00096   2.85173
+    R2        2.24734  -0.00078   0.00008  -0.00090  -0.00081   2.24653
+    R3        2.51321  -0.00013  -0.00013   0.00017   0.00004   2.51325
+    R4        2.89379  -0.00086   0.00037  -0.00221  -0.00184   2.89195
+    R5        2.04483   0.00000  -0.00003  -0.00033  -0.00036   2.04446
+    R6        2.05415  -0.00081   0.00002  -0.00188  -0.00186   2.05229
+    R7        2.04956   0.00022  -0.00004   0.00055   0.00051   2.05007
+    R8        2.04666   0.00075  -0.00015   0.00182   0.00167   2.04833
+    R9        2.04586  -0.00018   0.00004  -0.00035  -0.00030   2.04555
+   R10        1.79991   0.00018  -0.00002   0.00039   0.00037   1.80028
+    A1        2.17587   0.00066  -0.00046   0.00261   0.00208   2.17795
+    A2        1.97549  -0.00077   0.00056  -0.00292  -0.00243   1.97306
+    A3        2.13181   0.00011   0.00013   0.00031   0.00037   2.13218
+    A4        1.94857  -0.00026  -0.00030   0.00066   0.00029   1.94886
+    A5        1.90703   0.00019  -0.00006   0.00343   0.00332   1.91034
+    A6        1.86491   0.00009   0.00041  -0.00337  -0.00305   1.86186
+    A7        1.93817   0.00067   0.00356   0.00098   0.00455   1.94272
+    A8        1.92347  -0.00062  -0.00414  -0.00089  -0.00502   1.91844
+    A9        1.87898  -0.00008   0.00053  -0.00101  -0.00040   1.87858
+   A10        1.93617   0.00026  -0.00014   0.00293   0.00278   1.93895
+   A11        1.92229   0.00002  -0.00003   0.00012   0.00009   1.92237
+   A12        1.93246  -0.00006  -0.00007  -0.00085  -0.00092   1.93154
+   A13        1.88701  -0.00020   0.00012  -0.00199  -0.00187   1.88514
+   A14        1.88843  -0.00002   0.00011   0.00031   0.00042   1.88885
+   A15        1.89623  -0.00001   0.00004  -0.00061  -0.00058   1.89566
+   A16        1.88565  -0.00014  -0.00000  -0.00025  -0.00025   1.88540
+    D1        0.86648  -0.00043   0.00521   0.00182   0.00702   0.87350
+    D2        3.01728   0.00038   0.00944   0.00593   0.01536   3.03264
+    D3       -1.23774   0.00043   0.01025   0.00468   0.01493  -1.22280
+    D4       -2.26893  -0.00133   0.00000   0.00000  -0.00000  -2.26893
+    D5       -0.11813  -0.00053   0.00424   0.00411   0.00835  -0.10978
+    D6        1.91004  -0.00048   0.00505   0.00286   0.00792   1.91796
+    D7       -3.12568   0.00032   0.00225  -0.00401  -0.00175  -3.12744
+    D8        0.02192  -0.00056  -0.00277  -0.00579  -0.00857   0.01335
+    D9        1.10761   0.00038   0.00175  -0.00026   0.00148   1.10909
+   D10       -3.08703   0.00031   0.00178  -0.00078   0.00098  -3.08605
+   D11       -0.98937   0.00027   0.00175  -0.00202  -0.00027  -0.98964
+   D12       -1.02539  -0.00016  -0.00040  -0.00583  -0.00627  -1.03166
+   D13        1.06315  -0.00023  -0.00037  -0.00636  -0.00676   1.05638
+   D14       -3.12238  -0.00026  -0.00039  -0.00759  -0.00802  -3.13039
+   D15       -3.10595  -0.00008  -0.00082  -0.00463  -0.00540  -3.11136
+   D16       -1.01741  -0.00015  -0.00079  -0.00516  -0.00590  -1.02331
+   D17        1.08025  -0.00019  -0.00081  -0.00639  -0.00715   1.07310
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000860     0.000450     NO
+ RMS     Force            0.000328     0.000300     NO
+ Maximum Displacement     0.014611     0.001800     NO
+ RMS     Displacement     0.003951     0.001200     NO
+ Predicted change in Energy=-1.491147D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.047467    0.448389    0.316807
+      2          6           0       -1.435719    0.178926    0.386435
+      3          6           0       -2.219677    1.084313   -0.566284
+      4          8           0        0.545705    1.524848    0.395984
+      5          8           0        0.770337   -0.656220    0.155321
+      6          1           0       -1.622234   -0.866221    0.178229
+      7          1           0       -1.739299    0.369442    1.411614
+      8          1           0       -1.952820    0.888239   -1.599360
+      9          1           0       -3.283779    0.909824   -0.456098
+     10          1           0       -2.016920    2.126668   -0.356278
+     11          1           0        1.689439   -0.406510    0.133630
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509072   0.000000
+     3  C    2.514795   1.530356   0.000000
+     4  O    1.188812   2.395337   2.960975   0.000000
+     5  O    1.329955   2.370140   3.534169   2.205773   0.000000
+     6  H    2.129626   1.081883   2.171594   3.234902   2.401879
+     7  H    2.096989   1.086024   2.157286   2.754580   2.988063
+     8  H    2.804695   2.171151   1.084851   3.260260   3.588850
+     9  H    3.450725   2.158564   1.083928   3.971051   4.388870
+    10  H    2.744332   2.164051   1.082459   2.737725   3.971776
+    11  H    1.860237   3.189555   4.241889   2.259890   0.952667
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.749802   0.000000
+     8  H    2.519373   3.062793   0.000000
+     9  H    2.513452   2.483099   1.754698   0.000000
+    10  H    3.065757   2.508059   1.755866   1.759433   0.000000
+    11  H    3.343726   3.740533   4.236234   5.178167   4.515983
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.572650   -0.096411    0.091323
+      2          6           0        0.741619    0.558520    0.439261
+      3          6           0        1.908699   -0.080065   -0.317127
+      4          8           0       -0.770485   -1.268585    0.103304
+      5          8           0       -1.518835    0.777968   -0.238788
+      6          1           0        0.678692    1.620264    0.241247
+      7          1           0        0.879872    0.430950    1.508869
+      8          1           0        1.805155    0.062885   -1.387522
+      9          1           0        2.844945    0.370179   -0.007896
+     10          1           0        1.955202   -1.143513   -0.120576
+     11          1           0       -2.315315    0.291907   -0.430986
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5542757           3.8488047           3.0470657
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7029463527 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.42D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.001471    0.000150    0.000760 Ang=  -0.19 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522885.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844843027     A.U. after   11 cycles
+            NFock= 11  Conv=0.52D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000025216    0.000638533   -0.000995651
+      2        6          -0.000057994   -0.000667085   -0.000490123
+      3        6           0.000383964    0.000495112    0.000782157
+      4        8          -0.000093176   -0.000147455   -0.000017693
+      5        8           0.000055183   -0.000198053    0.000848600
+      6        1           0.000013372   -0.000021898   -0.000007455
+      7        1          -0.000023477   -0.000003067   -0.000034341
+      8        1          -0.000027342   -0.000022141   -0.000064277
+      9        1          -0.000169157   -0.000031333   -0.000012536
+     10        1          -0.000040405   -0.000045157   -0.000010275
+     11        1          -0.000015754    0.000002544    0.000001593
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000995651 RMS     0.000344979
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000870393 RMS     0.000213469
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.54D-05 DEPred=-1.49D-05 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.30D-02 DXNew= 2.7941D+00 9.8868D-02
+ Trust test= 1.03D+00 RLast= 3.30D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00283   0.02142   0.02256   0.05428   0.05804
+     Eigenvalues ---    0.06278   0.06655   0.10289   0.12148   0.15472
+     Eigenvalues ---    0.16942   0.17819   0.18877   0.23236   0.28047
+     Eigenvalues ---    0.30244   0.36789   0.39103   0.41528   0.43307
+     Eigenvalues ---    0.44679   0.46818   0.48307   0.53306   0.57442
+     Eigenvalues ---    1.086651000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.16552024D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01000   -0.01000
+ Iteration  1 RMS(Cart)=  0.00050717 RMS(Int)=  0.00000022
+ Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000015
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85173  -0.00002   0.00001   0.00007   0.00008   2.85181
+    R2        2.24653  -0.00017  -0.00001  -0.00019  -0.00020   2.24633
+    R3        2.51325   0.00008   0.00000   0.00018   0.00018   2.51343
+    R4        2.89195  -0.00027  -0.00002  -0.00070  -0.00071   2.89124
+    R5        2.04446   0.00002  -0.00000   0.00003   0.00003   2.04449
+    R6        2.05229  -0.00003  -0.00002  -0.00011  -0.00013   2.05216
+    R7        2.05007   0.00006   0.00001   0.00012   0.00013   2.05020
+    R8        2.04833   0.00017   0.00002   0.00044   0.00046   2.04878
+    R9        2.04555  -0.00005  -0.00000  -0.00011  -0.00012   2.04543
+   R10        1.80028  -0.00001   0.00000  -0.00003  -0.00002   1.80026
+    A1        2.17795   0.00002   0.00002   0.00008   0.00010   2.17805
+    A2        1.97306  -0.00010  -0.00002  -0.00026  -0.00028   1.97278
+    A3        2.13218   0.00007   0.00000   0.00018   0.00018   2.13236
+    A4        1.94886  -0.00015   0.00000  -0.00060  -0.00060   1.94826
+    A5        1.91034   0.00001   0.00003  -0.00017  -0.00014   1.91021
+    A6        1.86186   0.00008  -0.00003   0.00047   0.00044   1.86229
+    A7        1.94272   0.00039   0.00005   0.00018   0.00023   1.94295
+    A8        1.91844  -0.00033  -0.00005   0.00007   0.00002   1.91846
+    A9        1.87858  -0.00002  -0.00000   0.00009   0.00008   1.87866
+   A10        1.93895   0.00002   0.00003   0.00019   0.00022   1.93917
+   A11        1.92237   0.00001   0.00000   0.00011   0.00011   1.92249
+   A12        1.93154   0.00003  -0.00001   0.00029   0.00028   1.93182
+   A13        1.88514  -0.00004  -0.00002  -0.00047  -0.00049   1.88465
+   A14        1.88885  -0.00001   0.00000   0.00008   0.00009   1.88893
+   A15        1.89566  -0.00002  -0.00001  -0.00024  -0.00024   1.89542
+   A16        1.88540  -0.00001  -0.00000   0.00006   0.00005   1.88545
+    D1        0.87350  -0.00037   0.00007  -0.00020  -0.00013   0.87336
+    D2        3.03264   0.00004   0.00015  -0.00050  -0.00035   3.03229
+    D3       -1.22280   0.00007   0.00015  -0.00023  -0.00008  -1.22289
+    D4       -2.26893  -0.00087  -0.00000   0.00000  -0.00000  -2.26893
+    D5       -0.10978  -0.00047   0.00008  -0.00030  -0.00022  -0.11000
+    D6        1.91796  -0.00043   0.00008  -0.00003   0.00005   1.91801
+    D7       -3.12744   0.00025  -0.00002  -0.00004  -0.00006  -3.12749
+    D8        0.01335  -0.00024  -0.00009   0.00016   0.00007   0.01342
+    D9        1.10909   0.00015   0.00001  -0.00048  -0.00047   1.10862
+   D10       -3.08605   0.00012   0.00001  -0.00087  -0.00086  -3.08691
+   D11       -0.98964   0.00012  -0.00000  -0.00091  -0.00091  -0.99055
+   D12       -1.03166  -0.00004  -0.00006   0.00003  -0.00003  -1.03169
+   D13        1.05638  -0.00007  -0.00007  -0.00036  -0.00042   1.05596
+   D14       -3.13039  -0.00007  -0.00008  -0.00039  -0.00047  -3.13086
+   D15       -3.11136  -0.00006  -0.00005  -0.00023  -0.00029  -3.11164
+   D16       -1.02331  -0.00008  -0.00006  -0.00062  -0.00068  -1.02399
+   D17        1.07310  -0.00008  -0.00007  -0.00066  -0.00073   1.07237
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000273     0.000450     YES
+ RMS     Force            0.000070     0.000300     YES
+ Maximum Displacement     0.001554     0.001800     YES
+ RMS     Displacement     0.000507     0.001200     YES
+ Predicted change in Energy=-3.095549D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5091         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1888         -DE/DX =   -0.0002              !
+ ! R3    R(1,5)                  1.33           -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5304         -DE/DX =   -0.0003              !
+ ! R5    R(2,6)                  1.0819         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0849         -DE/DX =    0.0001              !
+ ! R8    R(3,9)                  1.0839         -DE/DX =    0.0002              !
+ ! R9    R(3,10)                 1.0825         -DE/DX =   -0.0001              !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.7872         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.048          -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.1648         -DE/DX =    0.0001              !
+ ! A4    A(1,2,3)              111.6614         -DE/DX =   -0.0001              !
+ ! A5    A(1,2,6)              109.4547         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.6765         -DE/DX =    0.0001              !
+ ! A7    A(3,2,6)              111.3096         -DE/DX =    0.0004              !
+ ! A8    A(3,2,7)              109.9187         -DE/DX =   -0.0003              !
+ ! A9    A(6,2,7)              107.6345         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.0938         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1439         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6689         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0106         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2229         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.6132         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0255         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             50.0476         -DE/DX =   -0.0004              !
+ ! D2    D(4,1,2,6)            173.7575         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -70.0614         -DE/DX =    0.0001              !
+ ! D4    D(5,1,2,3)           -129.9999         -DE/DX =   -0.0009              !
+ ! D5    D(5,1,2,6)             -6.29           -DE/DX =   -0.0005              !
+ ! D6    D(5,1,2,7)            109.8911         -DE/DX =   -0.0004              !
+ ! D7    D(2,1,5,11)          -179.189          -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.7649         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             63.5462         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -176.8176         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -56.7023         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.1098         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.5264         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.3583         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -178.2675         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -58.6314         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            61.4839         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02785767 RMS(Int)=  0.02006426
+ Iteration  2 RMS(Cart)=  0.00075435 RMS(Int)=  0.02005868
+ Iteration  3 RMS(Cart)=  0.00000254 RMS(Int)=  0.02005868
+ Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.02005868
+ Iteration  1 RMS(Cart)=  0.01594048 RMS(Int)=  0.01139213
+ Iteration  2 RMS(Cart)=  0.00909982 RMS(Int)=  0.01271138
+ Iteration  3 RMS(Cart)=  0.00518297 RMS(Int)=  0.01442259
+ Iteration  4 RMS(Cart)=  0.00294831 RMS(Int)=  0.01560568
+ Iteration  5 RMS(Cart)=  0.00167594 RMS(Int)=  0.01632994
+ Iteration  6 RMS(Cart)=  0.00095229 RMS(Int)=  0.01675577
+ Iteration  7 RMS(Cart)=  0.00054098 RMS(Int)=  0.01700189
+ Iteration  8 RMS(Cart)=  0.00030728 RMS(Int)=  0.01714299
+ Iteration  9 RMS(Cart)=  0.00017453 RMS(Int)=  0.01722353
+ Iteration 10 RMS(Cart)=  0.00009912 RMS(Int)=  0.01726940
+ Iteration 11 RMS(Cart)=  0.00005629 RMS(Int)=  0.01729550
+ Iteration 12 RMS(Cart)=  0.00003197 RMS(Int)=  0.01731033
+ Iteration 13 RMS(Cart)=  0.00001816 RMS(Int)=  0.01731876
+ Iteration 14 RMS(Cart)=  0.00001031 RMS(Int)=  0.01732355
+ Iteration 15 RMS(Cart)=  0.00000586 RMS(Int)=  0.01732627
+ Iteration 16 RMS(Cart)=  0.00000333 RMS(Int)=  0.01732781
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01732869
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01732919
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01732947
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.041270    0.455142    0.379558
+      2          6           0       -1.445751    0.204269    0.437073
+      3          6           0       -2.199022    1.067707   -0.577058
+      4          8           0        0.553820    1.522939    0.480522
+      5          8           0        0.739934   -0.636524    0.077922
+      6          1           0       -1.649352   -0.830832    0.196769
+      7          1           0       -1.748690    0.369229    1.466817
+      8          1           0       -1.893246    0.835058   -1.591804
+      9          1           0       -3.265748    0.889826   -0.499803
+     10          1           0       -2.010604    2.118677   -0.399126
+     11          1           0        1.659890   -0.393790    0.029132
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509131   0.000000
+     3  C    2.511823   1.530165   0.000000
+     4  O    1.188736   2.395634   2.983932   0.000000
+     5  O    1.330732   2.369206   3.459893   2.204542   0.000000
+     6  H    2.131981   1.081958   2.122591   3.236468   2.400118
+     7  H    2.096061   1.085982   2.206376   2.757785   3.022221
+     8  H    2.788002   2.171287   1.085050   3.279611   3.447778
+     9  H    3.449434   2.158730   1.084212   3.993867   4.325390
+    10  H    2.753885   2.164081   1.082450   2.775780   3.922265
+    11  H    1.861025   3.188902   4.170688   2.258538   0.952690
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750153   0.000000
+     8  H    2.456352   3.097265   0.000000
+     9  H    2.461425   2.537731   1.754773   0.000000
+    10  H    3.030709   2.571169   1.756113   1.759431   0.000000
+    11  H    3.342184   3.777242   4.094176   5.117553   4.468604
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.580308   -0.097522    0.134663
+      2          6           0        0.758161    0.488436    0.512328
+      3          6           0        1.882320   -0.075080   -0.359520
+      4          8           0       -0.820771   -1.260350    0.078985
+      5          8           0       -1.457344    0.823300   -0.257441
+      6          1           0        0.740109    1.560294    0.365946
+      7          1           0        0.889568    0.303056    1.574272
+      8          1           0        1.728516    0.173719   -1.404401
+      9          1           0        2.836105    0.339861   -0.053524
+     10          1           0        1.930681   -1.152871   -0.271607
+     11          1           0       -2.261102    0.377343   -0.507871
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2782995           3.8835140           3.1084030
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8470747720 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.53D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999679   -0.022489   -0.000721    0.011638 Ang=  -2.90 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522883.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843121121     A.U. after   12 cycles
+            NFock= 12  Conv=0.39D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000758876    0.002364530   -0.017791395
+      2        6           0.001351184   -0.009783123   -0.001865623
+      3        6          -0.000178550    0.007407432    0.006010410
+      4        8           0.000027701   -0.000579629    0.006526713
+      5        8           0.000785295   -0.001172417    0.005494488
+      6        1           0.003439631   -0.002386724    0.004424970
+      7        1          -0.004708294    0.004223612   -0.002824109
+      8        1           0.000740124   -0.000851797    0.000914875
+      9        1           0.000108711   -0.000096206    0.000140932
+     10        1          -0.000769316    0.000792000   -0.000861457
+     11        1          -0.000037610    0.000082322   -0.000169804
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017791395 RMS     0.004536380
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007639080 RMS     0.002633609
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00283   0.02134   0.02258   0.05401   0.05830
+     Eigenvalues ---    0.06274   0.06657   0.10280   0.12177   0.15472
+     Eigenvalues ---    0.16942   0.17805   0.18901   0.23234   0.28005
+     Eigenvalues ---    0.30226   0.36759   0.39099   0.41515   0.43302
+     Eigenvalues ---    0.44678   0.46811   0.48294   0.53301   0.57442
+     Eigenvalues ---    1.086651000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.64031408D-03 EMin= 2.83180981D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03536122 RMS(Int)=  0.00139863
+ Iteration  2 RMS(Cart)=  0.00126395 RMS(Int)=  0.00046733
+ Iteration  3 RMS(Cart)=  0.00000106 RMS(Int)=  0.00046733
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00046733
+ Iteration  1 RMS(Cart)=  0.00000399 RMS(Int)=  0.00000285
+ Iteration  2 RMS(Cart)=  0.00000226 RMS(Int)=  0.00000318
+ Iteration  3 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000361
+ Iteration  4 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000391
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85184   0.00036   0.00000   0.00004   0.00004   2.85188
+    R2        2.24639   0.00005   0.00000  -0.00063  -0.00063   2.24576
+    R3        2.51472   0.00008   0.00000  -0.00064  -0.00064   2.51408
+    R4        2.89159   0.00003   0.00000  -0.00010  -0.00010   2.89149
+    R5        2.04460   0.00065   0.00000   0.00018   0.00018   2.04478
+    R6        2.05221  -0.00072   0.00000  -0.00219  -0.00219   2.05002
+    R7        2.05045  -0.00046   0.00000   0.00038   0.00038   2.05082
+    R8        2.04886  -0.00008   0.00000   0.00171   0.00171   2.05057
+    R9        2.04553   0.00049   0.00000  -0.00026  -0.00026   2.04527
+   R10        1.80032  -0.00001   0.00000  -0.00033  -0.00033   1.79999
+    A1        2.17845  -0.00097   0.00000  -0.00366  -0.00464   2.17381
+    A2        1.97099   0.00115   0.00000   0.00593   0.00495   1.97594
+    A3        2.12912   0.00038   0.00000   0.00508   0.00411   2.13323
+    A4        1.94551  -0.00197   0.00000  -0.00923  -0.01007   1.93544
+    A5        1.91346  -0.00286   0.00000  -0.00061  -0.00109   1.91237
+    A6        1.86059   0.00492   0.00000   0.01010   0.00868   1.86927
+    A7        1.87549   0.00752   0.00000   0.05933   0.05973   1.93522
+    A8        1.98821  -0.00730   0.00000  -0.06671  -0.06662   1.92159
+    A9        1.87908  -0.00042   0.00000   0.00811   0.00911   1.88820
+   A10        1.93917  -0.00235   0.00000  -0.00022  -0.00022   1.93895
+   A11        1.92254  -0.00027   0.00000   0.00008   0.00008   1.92263
+   A12        1.93182   0.00236   0.00000   0.00106   0.00106   1.93288
+   A13        1.88465   0.00086   0.00000  -0.00219  -0.00219   1.88246
+   A14        1.88899   0.00006   0.00000   0.00256   0.00256   1.89155
+   A15        1.89530  -0.00066   0.00000  -0.00137  -0.00137   1.89393
+   A16        1.88554  -0.00009   0.00000   0.00001   0.00001   1.88555
+    D1        0.94537  -0.00141   0.00000   0.08110   0.08099   1.02636
+    D2        3.01976   0.00485   0.00000   0.14867   0.14853  -3.11490
+    D3       -1.23419   0.00558   0.00000   0.16341   0.16351  -1.07068
+    D4       -2.09440  -0.00764   0.00000   0.00000  -0.00000  -2.09440
+    D5       -0.02001  -0.00138   0.00000   0.06756   0.06754   0.04753
+    D6        2.00922  -0.00065   0.00000   0.08230   0.08253   2.09175
+    D7        3.10607   0.00281   0.00000   0.02982   0.03000   3.13607
+    D8        0.06303  -0.00313   0.00000  -0.04809  -0.04827   0.01477
+    D9        1.07964   0.00035   0.00000   0.02276   0.02248   1.10211
+   D10       -3.11587  -0.00026   0.00000   0.01995   0.01966  -3.09621
+   D11       -1.01961   0.00026   0.00000   0.01897   0.01869  -1.00093
+   D12       -1.01726   0.00024   0.00000  -0.00883  -0.00925  -1.02652
+   D13        1.07041  -0.00037   0.00000  -0.01165  -0.01207   1.05834
+   D14       -3.11651   0.00015   0.00000  -0.01262  -0.01304  -3.12956
+   D15       -3.09720   0.00006   0.00000  -0.01899  -0.01828  -3.11548
+   D16       -1.00952  -0.00055   0.00000  -0.02181  -0.02110  -1.03062
+   D17        1.08674  -0.00003   0.00000  -0.02278  -0.02207   1.06466
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005102     0.000450     NO
+ RMS     Force            0.001971     0.000300     NO
+ Maximum Displacement     0.127737     0.001800     NO
+ RMS     Displacement     0.035304     0.001200     NO
+ Predicted change in Energy=-1.428883D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.039091    0.449758    0.360428
+      2          6           0       -1.445980    0.189081    0.424838
+      3          6           0       -2.197803    1.064982   -0.579550
+      4          8           0        0.546398    1.507924    0.548117
+      5          8           0        0.747812   -0.630444    0.042899
+      6          1           0       -1.638142   -0.859860    0.241439
+      7          1           0       -1.766979    0.420547    1.434902
+      8          1           0       -1.907741    0.828219   -1.598163
+      9          1           0       -3.266919    0.901540   -0.491495
+     10          1           0       -1.994564    2.113063   -0.401735
+     11          1           0        1.667326   -0.383108    0.018320
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509151   0.000000
+     3  C    2.503148   1.530109   0.000000
+     4  O    1.188404   2.392512   2.999745   0.000000
+     5  O    1.330393   2.372808   3.455221   2.206452   0.000000
+     6  H    2.131282   1.082052   2.166162   3.236150   2.405166
+     7  H    2.101721   1.084825   2.158453   2.705640   3.060461
+     8  H    2.787376   2.171233   1.085249   3.330363   3.445685
+     9  H    3.443774   2.159417   1.085115   3.998735   4.330198
+    10  H    2.735549   2.164688   1.082311   2.779371   3.904504
+    11  H    1.860606   3.191447   4.170568   2.261232   0.952516
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755105   0.000000
+     8  H    2.511261   3.063575   0.000000
+     9  H    2.508513   2.488409   1.754267   0.000000
+    10  H    3.062512   2.507915   1.757784   1.759184   0.000000
+    11  H    3.347117   3.800923   4.106269   5.124159   4.451602
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.574833   -0.098883    0.109735
+      2          6           0        0.759862    0.468843    0.526641
+      3          6           0        1.881972   -0.061522   -0.368241
+      4          8           0       -0.832740   -1.258435    0.074708
+      5          8           0       -1.452933    0.834314   -0.248077
+      6          1           0        0.719763    1.549695    0.495188
+      7          1           0        0.928245    0.166056    1.554655
+      8          1           0        1.743322    0.254433   -1.397180
+      9          1           0        2.840798    0.317641   -0.030065
+     10          1           0        1.912404   -1.143146   -0.344571
+     11          1           0       -2.261149    0.397662   -0.499886
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2699198           3.8757502           3.1087339
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8277868303 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999895   -0.014398   -0.000387    0.001644 Ang=  -1.66 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522897.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844537843     A.U. after   11 cycles
+            NFock= 11  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000562248    0.000142673   -0.001732290
+      2        6           0.001039302   -0.001815671   -0.000578003
+      3        6          -0.001725043    0.000619874   -0.000044397
+      4        8           0.000616531    0.000306354    0.000699561
+      5        8          -0.000285324   -0.000082161    0.001150466
+      6        1           0.000023812    0.000043984    0.000497969
+      7        1          -0.000088437    0.000268505   -0.000101285
+      8        1           0.000101862    0.000120996    0.000162732
+      9        1           0.000619969    0.000108107    0.000008164
+     10        1           0.000116763    0.000199207    0.000026779
+     11        1           0.000142815    0.000088133   -0.000089695
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001815671 RMS     0.000666601
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001090478 RMS     0.000382277
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.43D-03 R= 9.91D-01
+ TightC=F SS=  1.41D+00  RLast= 2.85D-01 DXNew= 2.7941D+00 8.5497D-01
+ Trust test= 9.91D-01 RLast= 2.85D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00283   0.02156   0.02248   0.05454   0.05810
+     Eigenvalues ---    0.06267   0.06654   0.10232   0.12092   0.15463
+     Eigenvalues ---    0.16951   0.17853   0.18860   0.23494   0.28054
+     Eigenvalues ---    0.30241   0.36827   0.39107   0.41532   0.43307
+     Eigenvalues ---    0.44679   0.46814   0.48303   0.53345   0.57445
+     Eigenvalues ---    1.086761000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.91444176D-05 EMin= 2.83104371D-03
+ Quartic linear search produced a step of  0.07528.
+ Iteration  1 RMS(Cart)=  0.00483569 RMS(Int)=  0.00004324
+ Iteration  2 RMS(Cart)=  0.00001906 RMS(Int)=  0.00003876
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003876
+ Iteration  1 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000083
+ Iteration  2 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000092
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85188  -0.00001   0.00000  -0.00061  -0.00061   2.85127
+    R2        2.24576   0.00065  -0.00005   0.00055   0.00050   2.24626
+    R3        2.51408  -0.00033  -0.00005  -0.00040  -0.00045   2.51363
+    R4        2.89149   0.00093  -0.00001   0.00250   0.00250   2.89398
+    R5        2.04478  -0.00013   0.00001  -0.00051  -0.00050   2.04428
+    R6        2.05002  -0.00001  -0.00016   0.00026   0.00009   2.05011
+    R7        2.05082  -0.00015   0.00003  -0.00029  -0.00027   2.05056
+    R8        2.05057  -0.00063   0.00013  -0.00170  -0.00157   2.04900
+    R9        2.04527   0.00022  -0.00002   0.00043   0.00041   2.04568
+   R10        1.79999   0.00016  -0.00002   0.00036   0.00033   1.80033
+    A1        2.17381   0.00051  -0.00035   0.00226   0.00183   2.17564
+    A2        1.97594  -0.00030   0.00037  -0.00160  -0.00132   1.97463
+    A3        2.13323  -0.00019   0.00031  -0.00060  -0.00038   2.13286
+    A4        1.93544   0.00067  -0.00076   0.00438   0.00354   1.93898
+    A5        1.91237  -0.00025  -0.00008   0.00182   0.00168   1.91405
+    A6        1.86927  -0.00017   0.00065  -0.00385  -0.00330   1.86596
+    A7        1.93522   0.00041   0.00450  -0.00021   0.00430   1.93952
+    A8        1.92159  -0.00073  -0.00501  -0.00081  -0.00581   1.91578
+    A9        1.88820   0.00003   0.00069  -0.00158  -0.00081   1.88739
+   A10        1.93895  -0.00004  -0.00002   0.00080   0.00078   1.93973
+   A11        1.92263   0.00000   0.00001  -0.00022  -0.00022   1.92241
+   A12        1.93288  -0.00007   0.00008  -0.00204  -0.00196   1.93092
+   A13        1.88246   0.00009  -0.00016   0.00143   0.00127   1.88373
+   A14        1.89155  -0.00002   0.00019  -0.00064  -0.00045   1.89110
+   A15        1.89393   0.00004  -0.00010   0.00076   0.00065   1.89458
+   A16        1.88555  -0.00005   0.00000  -0.00032  -0.00032   1.88523
+    D1        1.02636  -0.00022   0.00610   0.00328   0.00936   1.03572
+    D2       -3.11490   0.00058   0.01118   0.00718   0.01835  -3.09655
+    D3       -1.07068   0.00038   0.01231   0.00412   0.01644  -1.05424
+    D4       -2.09440  -0.00109  -0.00000   0.00000   0.00000  -2.09440
+    D5        0.04753  -0.00029   0.00508   0.00390   0.00899   0.05652
+    D6        2.09175  -0.00049   0.00621   0.00085   0.00708   2.09882
+    D7        3.13607   0.00035   0.00226  -0.00142   0.00085   3.13692
+    D8        0.01477  -0.00051  -0.00363  -0.00465  -0.00829   0.00648
+    D9        1.10211   0.00015   0.00169  -0.00314  -0.00146   1.10065
+   D10       -3.09621   0.00024   0.00148  -0.00098   0.00048  -3.09573
+   D11       -1.00093   0.00025   0.00141  -0.00149  -0.00010  -1.00103
+   D12       -1.02652  -0.00027  -0.00070  -0.00832  -0.00906  -1.03557
+   D13        1.05834  -0.00018  -0.00091  -0.00616  -0.00711   1.05123
+   D14       -3.12956  -0.00017  -0.00098  -0.00667  -0.00769  -3.13725
+   D15       -3.11548  -0.00010  -0.00138  -0.00570  -0.00702  -3.12250
+   D16       -1.03062  -0.00001  -0.00159  -0.00354  -0.00508  -1.03570
+   D17        1.06466  -0.00000  -0.00166  -0.00405  -0.00566   1.05901
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000935     0.000450     NO
+ RMS     Force            0.000290     0.000300     YES
+ Maximum Displacement     0.017547     0.001800     NO
+ RMS     Displacement     0.004834     0.001200     NO
+ Predicted change in Energy=-1.675700D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040453    0.449732    0.359326
+      2          6           0       -1.444350    0.188952    0.421887
+      3          6           0       -2.200532    1.064572   -0.581486
+      4          8           0        0.550303    1.505075    0.557403
+      5          8           0        0.747958   -0.630798    0.041190
+      6          1           0       -1.637330   -0.860894    0.246250
+      7          1           0       -1.764350    0.427023    1.430783
+      8          1           0       -1.910904    0.831042   -1.600818
+      9          1           0       -3.268273    0.898699   -0.491532
+     10          1           0       -1.998430    2.112702   -0.401358
+     11          1           0        1.667954   -0.384404    0.018355
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508827   0.000000
+     3  C    2.507024   1.531430   0.000000
+     4  O    1.188668   2.393571   3.009685   0.000000
+     5  O    1.330157   2.371315   3.457687   2.206240   0.000000
+     6  H    2.132014   1.081788   2.170198   3.237339   2.405118
+     7  H    2.099012   1.084873   2.155447   2.698632   3.059681
+     8  H    2.792017   2.172852   1.085108   3.342122   3.450031
+     9  H    3.445751   2.159808   1.084286   4.006180   4.330504
+    10  H    2.738824   2.164613   1.082528   2.790067   3.907082
+    11  H    1.860324   3.190300   4.174270   2.260497   0.952693
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754418   0.000000
+     8  H    2.519751   3.061914   0.000000
+     9  H    2.510072   2.485871   1.754293   0.000000
+    10  H    3.064647   2.500610   1.757561   1.759101   0.000000
+    11  H    3.347220   3.799222   4.111844   5.125688   4.455791
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.575224   -0.099380    0.106430
+      2          6           0        0.759701    0.464010    0.527294
+      3          6           0        1.886227   -0.060390   -0.367816
+      4          8           0       -0.839663   -1.257767    0.072651
+      5          8           0       -1.450463    0.838116   -0.246237
+      6          1           0        0.720072    1.544953    0.511228
+      7          1           0        0.927202    0.147349    1.551315
+      8          1           0        1.750712    0.260097   -1.395621
+      9          1           0        2.842806    0.316901   -0.023889
+     10          1           0        1.915903   -1.142352   -0.349262
+     11          1           0       -2.259915    0.404819   -0.500532
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2719921           3.8671598           3.1027613
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7641702257 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.48D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999997   -0.002154    0.000417    0.000890 Ang=  -0.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844555264     A.U. after   11 cycles
+            NFock= 11  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000167257    0.000072270   -0.000651220
+      2        6           0.000205542   -0.000503456   -0.000195209
+      3        6          -0.000349759    0.000251069    0.000142702
+      4        8           0.000066054    0.000084337    0.000042524
+      5        8           0.000104594   -0.000044759    0.000537649
+      6        1           0.000024719    0.000023367    0.000006974
+      7        1          -0.000026985   -0.000010036    0.000038251
+      8        1           0.000021777    0.000035692    0.000047867
+      9        1           0.000109713    0.000029862    0.000031023
+     10        1           0.000025132    0.000092765   -0.000012290
+     11        1          -0.000013531   -0.000031112    0.000011728
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000651220 RMS     0.000201828
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000549317 RMS     0.000138041
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.74D-05 DEPred=-1.68D-05 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 3.60D-02 DXNew= 2.7941D+00 1.0806D-01
+ Trust test= 1.04D+00 RLast= 3.60D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.02160   0.02299   0.05406   0.05794
+     Eigenvalues ---    0.06241   0.06662   0.10247   0.12099   0.15389
+     Eigenvalues ---    0.16895   0.17825   0.18828   0.23242   0.28187
+     Eigenvalues ---    0.30242   0.36262   0.39094   0.41221   0.42861
+     Eigenvalues ---    0.44679   0.46818   0.48299   0.53265   0.57438
+     Eigenvalues ---    1.084201000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.00318770D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98560    0.01440
+ Iteration  1 RMS(Cart)=  0.00080998 RMS(Int)=  0.00000043
+ Iteration  2 RMS(Cart)=  0.00000045 RMS(Int)=  0.00000010
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000029
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85127   0.00001   0.00001  -0.00010  -0.00009   2.85118
+    R2        2.24626   0.00011  -0.00001   0.00013   0.00012   2.24638
+    R3        2.51363  -0.00002   0.00001  -0.00008  -0.00007   2.51356
+    R4        2.89398   0.00019  -0.00004   0.00054   0.00050   2.89449
+    R5        2.04428  -0.00003   0.00001  -0.00004  -0.00004   2.04425
+    R6        2.05011   0.00004  -0.00000   0.00014   0.00014   2.05025
+    R7        2.05056  -0.00005   0.00000  -0.00010  -0.00010   2.05046
+    R8        2.04900  -0.00011   0.00002  -0.00035  -0.00033   2.04867
+    R9        2.04568   0.00009  -0.00001   0.00024   0.00023   2.04591
+   R10        1.80033  -0.00002  -0.00000  -0.00003  -0.00004   1.80029
+    A1        2.17564  -0.00002  -0.00003  -0.00001  -0.00004   2.17561
+    A2        1.97463   0.00007   0.00002   0.00016   0.00018   1.97480
+    A3        2.13286  -0.00005   0.00001  -0.00014  -0.00013   2.13272
+    A4        1.93898   0.00014  -0.00005   0.00071   0.00066   1.93964
+    A5        1.91405  -0.00007  -0.00002  -0.00017  -0.00019   1.91386
+    A6        1.86596  -0.00003   0.00005  -0.00007  -0.00003   1.86594
+    A7        1.93952   0.00018  -0.00006  -0.00008  -0.00014   1.93937
+    A8        1.91578  -0.00025   0.00008  -0.00021  -0.00013   1.91565
+    A9        1.88739   0.00001   0.00001  -0.00020  -0.00019   1.88720
+   A10        1.93973  -0.00001  -0.00001  -0.00004  -0.00005   1.93969
+   A11        1.92241  -0.00002   0.00000  -0.00020  -0.00020   1.92221
+   A12        1.93092   0.00002   0.00003  -0.00004  -0.00001   1.93091
+   A13        1.88373   0.00004  -0.00002   0.00050   0.00048   1.88421
+   A14        1.89110  -0.00002   0.00001  -0.00026  -0.00026   1.89084
+   A15        1.89458  -0.00000  -0.00001   0.00006   0.00005   1.89463
+   A16        1.88523   0.00004   0.00000   0.00014   0.00015   1.88538
+    D1        1.03572  -0.00020  -0.00013   0.00080   0.00067   1.03639
+    D2       -3.09655   0.00007  -0.00026   0.00107   0.00080  -3.09574
+    D3       -1.05424   0.00003  -0.00024   0.00070   0.00046  -1.05377
+    D4       -2.09440  -0.00055  -0.00000   0.00000   0.00000  -2.09440
+    D5        0.05652  -0.00028  -0.00013   0.00026   0.00013   0.05665
+    D6        2.09882  -0.00031  -0.00010  -0.00010  -0.00020   2.09862
+    D7        3.13692   0.00018  -0.00001   0.00094   0.00092   3.13784
+    D8        0.00648  -0.00015   0.00012   0.00015   0.00027   0.00675
+    D9        1.10065   0.00007   0.00002   0.00087   0.00090   1.10155
+   D10       -3.09573   0.00009  -0.00001   0.00134   0.00133  -3.09439
+   D11       -1.00103   0.00009   0.00000   0.00126   0.00126  -0.99977
+   D12       -1.03557  -0.00007   0.00013   0.00065   0.00078  -1.03480
+   D13        1.05123  -0.00004   0.00010   0.00111   0.00122   1.05245
+   D14       -3.13725  -0.00005   0.00011   0.00103   0.00114  -3.13611
+   D15       -3.12250  -0.00003   0.00010   0.00109   0.00119  -3.12131
+   D16       -1.03570  -0.00001   0.00007   0.00155   0.00163  -1.03407
+   D17        1.05901  -0.00001   0.00008   0.00147   0.00155   1.06056
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000192     0.000450     YES
+ RMS     Force            0.000054     0.000300     YES
+ Maximum Displacement     0.002584     0.001800     NO
+ RMS     Displacement     0.000810     0.001200     YES
+ Predicted change in Energy=-2.487611D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.040666    0.449675    0.359252
+      2          6           0       -1.444122    0.189025    0.421493
+      3          6           0       -2.201050    1.064638   -0.581728
+      4          8           0        0.550613    1.504866    0.558271
+      5          8           0        0.748310   -0.630702    0.041067
+      6          1           0       -1.636949   -0.860811    0.245743
+      7          1           0       -1.764242    0.426759    1.430510
+      8          1           0       -1.912271    0.830693   -1.601151
+      9          1           0       -3.268571    0.899233   -0.490418
+     10          1           0       -1.998261    2.112882   -0.402301
+     11          1           0        1.668377   -0.384558    0.019261
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508777   0.000000
+     3  C    2.507771   1.531696   0.000000
+     4  O    1.188731   2.393557   3.010822   0.000000
+     5  O    1.330119   2.371378   3.458436   2.206181   0.000000
+     6  H    2.131818   1.081769   2.170316   3.237210   2.405058
+     7  H    2.099002   1.084947   2.155643   2.698457   3.059689
+     8  H    2.793263   2.173014   1.085056   3.344161   3.451267
+     9  H    3.446025   2.159766   1.084111   4.006583   4.331109
+    10  H    2.739242   2.164933   1.082651   2.790904   3.907363
+    11  H    1.860372   3.190366   4.175383   2.260498   0.952672
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754341   0.000000
+     8  H    2.519524   3.062033   0.000000
+     9  H    2.510354   2.485197   1.754416   0.000000
+    10  H    3.064858   2.501395   1.757454   1.759089   0.000000
+    11  H    3.347131   3.799043   4.113832   5.126533   4.456362
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.575341   -0.099353    0.106138
+      2          6           0        0.759647    0.463553    0.527267
+      3          6           0        1.886949   -0.060226   -0.367684
+      4          8           0       -0.840200   -1.257714    0.072465
+      5          8           0       -1.450517    0.838289   -0.246157
+      6          1           0        0.720004    1.544484    0.511756
+      7          1           0        0.926954    0.146537    1.551288
+      8          1           0        1.752360    0.261543   -1.395155
+      9          1           0        2.843150    0.316036   -0.022136
+     10          1           0        1.916027   -1.142353   -0.350677
+     11          1           0       -2.260295    0.405303   -0.499862
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2733416           3.8655163           3.1017054
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.7519135705 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.48D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000184    0.000059    0.000051 Ang=  -0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522869.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844555543     A.U. after    9 cycles
+            NFock=  9  Conv=0.54D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000073761    0.000244914   -0.000574626
+      2        6           0.000076157   -0.000482770   -0.000234507
+      3        6          -0.000068261    0.000311449    0.000279744
+      4        8           0.000005692    0.000012621   -0.000001832
+      5        8           0.000052167   -0.000109256    0.000520565
+      6        1           0.000005594    0.000006995   -0.000004704
+      7        1           0.000008390   -0.000004692   -0.000009675
+      8        1          -0.000000757    0.000004904    0.000014751
+      9        1          -0.000000793    0.000006213    0.000005833
+     10        1          -0.000000012    0.000012735    0.000002046
+     11        1          -0.000004415   -0.000003111    0.000002405
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000574626 RMS     0.000187167
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000535121 RMS     0.000124478
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.80D-07 DEPred=-2.49D-07 R= 1.12D+00
+ Trust test= 1.12D+00 RLast= 4.21D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00281   0.02178   0.02288   0.05385   0.05823
+     Eigenvalues ---    0.06221   0.06642   0.10263   0.12104   0.15324
+     Eigenvalues ---    0.16641   0.17725   0.18805   0.22704   0.27789
+     Eigenvalues ---    0.30262   0.35326   0.39181   0.40783   0.42444
+     Eigenvalues ---    0.44611   0.46833   0.48172   0.53261   0.57430
+     Eigenvalues ---    1.082851000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-1.20274893D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.16830   -0.17771    0.00941
+ Iteration  1 RMS(Cart)=  0.00016184 RMS(Int)=  0.00000009
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85118   0.00001  -0.00001   0.00002   0.00001   2.85118
+    R2        2.24638   0.00001   0.00002   0.00001   0.00002   2.24640
+    R3        2.51356  -0.00001  -0.00001  -0.00002  -0.00002   2.51354
+    R4        2.89449   0.00003   0.00006   0.00001   0.00007   2.89456
+    R5        2.04425  -0.00001  -0.00000  -0.00001  -0.00001   2.04424
+    R6        2.05025  -0.00001   0.00002  -0.00005  -0.00003   2.05023
+    R7        2.05046  -0.00002  -0.00001  -0.00002  -0.00004   2.05042
+    R8        2.04867   0.00000  -0.00004   0.00002  -0.00002   2.04866
+    R9        2.04591   0.00001   0.00004   0.00000   0.00004   2.04595
+   R10        1.80029  -0.00001  -0.00001   0.00000  -0.00001   1.80028
+    A1        2.17561  -0.00001  -0.00002   0.00000  -0.00002   2.17559
+    A2        1.97480   0.00002   0.00004   0.00000   0.00004   1.97485
+    A3        2.13272  -0.00001  -0.00002  -0.00000  -0.00002   2.13270
+    A4        1.93964   0.00004   0.00008   0.00008   0.00016   1.93980
+    A5        1.91386  -0.00002  -0.00005  -0.00002  -0.00007   1.91379
+    A6        1.86594  -0.00001   0.00003  -0.00007  -0.00004   1.86590
+    A7        1.93937   0.00020  -0.00006  -0.00001  -0.00007   1.93930
+    A8        1.91565  -0.00022   0.00003  -0.00001   0.00002   1.91568
+    A9        1.88720   0.00001  -0.00002   0.00003   0.00000   1.88721
+   A10        1.93969  -0.00000  -0.00002   0.00001  -0.00001   1.93968
+   A11        1.92221   0.00000  -0.00003   0.00000  -0.00003   1.92218
+   A12        1.93091   0.00000   0.00002  -0.00001   0.00000   1.93092
+   A13        1.88421   0.00000   0.00007   0.00001   0.00008   1.88429
+   A14        1.89084  -0.00000  -0.00004   0.00003  -0.00001   1.89083
+   A15        1.89463  -0.00000   0.00000  -0.00004  -0.00004   1.89460
+   A16        1.88538   0.00000   0.00003  -0.00003  -0.00000   1.88538
+    D1        1.03639  -0.00022   0.00002  -0.00004  -0.00001   1.03638
+    D2       -3.09574   0.00004  -0.00004  -0.00001  -0.00005  -3.09579
+    D3       -1.05377   0.00003  -0.00008  -0.00003  -0.00011  -1.05388
+    D4       -2.09440  -0.00054   0.00000   0.00000   0.00000  -2.09440
+    D5        0.05665  -0.00028  -0.00006   0.00003  -0.00003   0.05662
+    D6        2.09862  -0.00028  -0.00010   0.00001  -0.00009   2.09853
+    D7        3.13784   0.00015   0.00015  -0.00005   0.00009   3.13794
+    D8        0.00675  -0.00015   0.00012  -0.00001   0.00011   0.00686
+    D9        1.10155   0.00009   0.00016   0.00003   0.00020   1.10175
+   D10       -3.09439   0.00009   0.00022   0.00005   0.00027  -3.09412
+   D11       -0.99977   0.00009   0.00021   0.00000   0.00021  -0.99955
+   D12       -1.03480  -0.00005   0.00022   0.00001   0.00023  -1.03457
+   D13        1.05245  -0.00004   0.00027   0.00003   0.00030   1.05275
+   D14       -3.13611  -0.00005   0.00026  -0.00002   0.00024  -3.13587
+   D15       -3.12131  -0.00004   0.00027  -0.00001   0.00025  -3.12106
+   D16       -1.03407  -0.00004   0.00032   0.00001   0.00033  -1.03374
+   D17        1.06056  -0.00004   0.00031  -0.00004   0.00027   1.06083
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000032     0.000450     YES
+ RMS     Force            0.000009     0.000300     YES
+ Maximum Displacement     0.000517     0.001800     YES
+ RMS     Displacement     0.000162     0.001200     YES
+ Predicted change in Energy=-7.315848D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5088         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1887         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3301         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5317         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0818         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0849         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0851         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0827         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9527         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6531         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.1479         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1961         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.1334         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              109.6559         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.9104         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.1179         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              109.7589         -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              108.1288         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1358         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1347         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6332         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9571         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3372         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.5545         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0244         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             59.381          -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)           -177.373          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -60.3769         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -120.0001         -DE/DX =   -0.0005              !
+ ! D5    D(5,1,2,6)              3.2459         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)            120.2421         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)           179.785          -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.3867         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             63.1142         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -177.2957         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -57.2825         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.2895         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.3007         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.6861         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.838          -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.2479         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.7654         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02801341 RMS(Int)=  0.02006051
+ Iteration  2 RMS(Cart)=  0.00073350 RMS(Int)=  0.02005495
+ Iteration  3 RMS(Cart)=  0.00000243 RMS(Int)=  0.02005495
+ Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.02005495
+ Iteration  1 RMS(Cart)=  0.01602617 RMS(Int)=  0.01138508
+ Iteration  2 RMS(Cart)=  0.00914610 RMS(Int)=  0.01270311
+ Iteration  3 RMS(Cart)=  0.00520737 RMS(Int)=  0.01441266
+ Iteration  4 RMS(Cart)=  0.00296098 RMS(Int)=  0.01559415
+ Iteration  5 RMS(Cart)=  0.00168244 RMS(Int)=  0.01631715
+ Iteration  6 RMS(Cart)=  0.00095558 RMS(Int)=  0.01674204
+ Iteration  7 RMS(Cart)=  0.00054262 RMS(Int)=  0.01698753
+ Iteration  8 RMS(Cart)=  0.00030808 RMS(Int)=  0.01712819
+ Iteration  9 RMS(Cart)=  0.00017491 RMS(Int)=  0.01720846
+ Iteration 10 RMS(Cart)=  0.00009929 RMS(Int)=  0.01725416
+ Iteration 11 RMS(Cart)=  0.00005637 RMS(Int)=  0.01728014
+ Iteration 12 RMS(Cart)=  0.00003200 RMS(Int)=  0.01729490
+ Iteration 13 RMS(Cart)=  0.00001817 RMS(Int)=  0.01730328
+ Iteration 14 RMS(Cart)=  0.00001031 RMS(Int)=  0.01730804
+ Iteration 15 RMS(Cart)=  0.00000585 RMS(Int)=  0.01731075
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01731228
+ Iteration 17 RMS(Cart)=  0.00000189 RMS(Int)=  0.01731315
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01731365
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01731393
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.034583    0.449798    0.419788
+      2          6           0       -1.454735    0.213340    0.469895
+      3          6           0       -2.178554    1.047094   -0.592042
+      4          8           0        0.561728    1.492106    0.640933
+      5          8           0        0.713441   -0.600744   -0.034633
+      6          1           0       -1.668515   -0.826453    0.261370
+      7          1           0       -1.772391    0.426767    1.485119
+      8          1           0       -1.853972    0.775207   -1.591195
+      9          1           0       -3.248247    0.881462   -0.531353
+     10          1           0       -1.984636    2.102277   -0.446185
+     11          1           0        1.633796   -0.359153   -0.081697
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508804   0.000000
+     3  C    2.505701   1.531917   0.000000
+     4  O    1.188778   2.393871   3.037665   0.000000
+     5  O    1.330784   2.370289   3.374865   2.204411   0.000000
+     6  H    2.134117   1.081830   2.120998   3.239409   2.410866
+     7  H    2.097764   1.084959   2.205532   2.701057   3.089464
+     8  H    2.777874   2.173287   1.085165   3.366296   3.302687
+     9  H    3.444993   2.159994   1.084141   4.032748   4.258948
+    10  H    2.749152   2.165198   1.082723   2.835155   3.841265
+    11  H    1.861014   3.189204   4.095363   2.258026   0.952699
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754684   0.000000
+     8  H    2.455953   3.097059   0.000000
+     9  H    2.457832   2.539894   1.754582   0.000000
+    10  H    3.029526   2.565603   1.757622   1.759079   0.000000
+    11  H    3.352808   3.830757   3.966092   5.057239   4.391416
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.584681   -0.102829    0.145122
+      2          6           0        0.776107    0.368311    0.595424
+      3          6           0        1.859267   -0.047364   -0.404951
+      4          8           0       -0.900101   -1.242652    0.024685
+      5          8           0       -1.378014    0.892601   -0.243116
+      6          1           0        0.790218    1.448546    0.652413
+      7          1           0        0.929489   -0.024968    1.594895
+      8          1           0        1.683170    0.396686   -1.379319
+      9          1           0        2.832773    0.281071   -0.058862
+     10          1           0        1.879739   -1.123784   -0.519803
+     11          1           0       -2.194627    0.514144   -0.555443
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0231820           3.9039054           3.1657466
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9247377306 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999386   -0.032087   -0.000884    0.014026 Ang=  -4.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522985.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842992500     A.U. after   12 cycles
+            NFock= 12  Conv=0.42D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001024335    0.004480749   -0.016849274
+      2        6           0.001560426   -0.010280020   -0.001503060
+      3        6          -0.000072087    0.007304442    0.005356009
+      4        8           0.000094336   -0.001321761    0.006483419
+      5        8           0.000664501   -0.001942256    0.004843155
+      6        1           0.003199891   -0.002392860    0.004631307
+      7        1          -0.004432890    0.004146456   -0.003097013
+      8        1           0.000739950   -0.000802184    0.001035417
+      9        1           0.000117692   -0.000097648    0.000200299
+     10        1          -0.000755735    0.000793570   -0.000916006
+     11        1          -0.000091750    0.000111512   -0.000184252
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016849274 RMS     0.004462557
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007337133 RMS     0.002548813
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00281   0.02164   0.02289   0.05352   0.05867
+     Eigenvalues ---    0.06220   0.06644   0.10255   0.12130   0.15332
+     Eigenvalues ---    0.16634   0.17710   0.18831   0.22699   0.27752
+     Eigenvalues ---    0.30236   0.35323   0.39177   0.40731   0.42447
+     Eigenvalues ---    0.44606   0.46826   0.48164   0.53250   0.57430
+     Eigenvalues ---    1.082861000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.60655772D-03 EMin= 2.81135807D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03522604 RMS(Int)=  0.00136275
+ Iteration  2 RMS(Cart)=  0.00125426 RMS(Int)=  0.00044058
+ Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00044058
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044058
+ Iteration  1 RMS(Cart)=  0.00000159 RMS(Int)=  0.00000113
+ Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000126
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85123   0.00005   0.00000  -0.00075  -0.00075   2.85048
+    R2        2.24646   0.00009   0.00000   0.00009   0.00009   2.24655
+    R3        2.51482   0.00015   0.00000  -0.00116  -0.00116   2.51366
+    R4        2.89490  -0.00003   0.00000   0.00315   0.00315   2.89805
+    R5        2.04436   0.00077   0.00000   0.00027   0.00027   2.04463
+    R6        2.05028  -0.00078   0.00000  -0.00271  -0.00271   2.04757
+    R7        2.05066  -0.00053   0.00000  -0.00077  -0.00077   2.04990
+    R8        2.04873  -0.00009   0.00000   0.00003   0.00003   2.04876
+    R9        2.04605   0.00051   0.00000   0.00088   0.00088   2.04693
+   R10        1.80034  -0.00005   0.00000  -0.00038  -0.00038   1.79996
+    A1        2.17601  -0.00081   0.00000  -0.00171  -0.00269   2.17333
+    A2        1.97268   0.00074   0.00000   0.00498   0.00400   1.97669
+    A3        2.12877   0.00067   0.00000   0.00491   0.00394   2.13271
+    A4        1.93700  -0.00208   0.00000  -0.00426  -0.00506   1.93194
+    A5        1.91695  -0.00269   0.00000  -0.00165  -0.00226   1.91469
+    A6        1.86424   0.00474   0.00000   0.00725   0.00606   1.87030
+    A7        1.87142   0.00734   0.00000   0.05825   0.05857   1.92999
+    A8        1.98586  -0.00697   0.00000  -0.06604  -0.06591   1.91996
+    A9        1.88765  -0.00046   0.00000   0.00706   0.00804   1.89569
+   A10        1.93968  -0.00239   0.00000  -0.00105  -0.00105   1.93863
+   A11        1.92223  -0.00033   0.00000  -0.00093  -0.00093   1.92130
+   A12        1.93093   0.00241   0.00000   0.00067   0.00067   1.93160
+   A13        1.88429   0.00092   0.00000   0.00094   0.00094   1.88523
+   A14        1.89087   0.00005   0.00000   0.00180   0.00180   1.89267
+   A15        1.89448  -0.00066   0.00000  -0.00140  -0.00140   1.89308
+   A16        1.88545  -0.00011   0.00000  -0.00007  -0.00007   1.88538
+    D1        1.10853  -0.00122   0.00000   0.08106   0.08099   1.18952
+    D2       -3.10836   0.00487   0.00000   0.14940   0.14928  -2.95908
+    D3       -1.06519   0.00557   0.00000   0.16095   0.16104  -0.90415
+    D4       -1.91986  -0.00719   0.00000   0.00000  -0.00000  -1.91987
+    D5        0.14643  -0.00110   0.00000   0.06833   0.06829   0.21472
+    D6        2.18960  -0.00041   0.00000   0.07989   0.08005   2.26965
+    D7        3.08832   0.00265   0.00000   0.02960   0.02974   3.11806
+    D8        0.05645  -0.00303   0.00000  -0.04848  -0.04862   0.00783
+    D9        1.07322   0.00033   0.00000   0.02275   0.02257   1.09579
+   D10       -3.12261  -0.00027   0.00000   0.02264   0.02247  -3.10014
+   D11       -1.02815   0.00024   0.00000   0.02073   0.02055  -1.00760
+   D12       -1.02041   0.00025   0.00000  -0.00897  -0.00942  -1.02983
+   D13        1.06694  -0.00035   0.00000  -0.00907  -0.00952   1.05742
+   D14       -3.12178   0.00016   0.00000  -0.01099  -0.01144  -3.13322
+   D15       -3.10685   0.00005   0.00000  -0.01750  -0.01687  -3.12372
+   D16       -1.01950  -0.00055   0.00000  -0.01761  -0.01698  -1.03648
+   D17        1.07497  -0.00004   0.00000  -0.01952  -0.01890   1.05607
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005114     0.000450     NO
+ RMS     Force            0.001950     0.000300     NO
+ Maximum Displacement     0.127683     0.001800     NO
+ RMS     Displacement     0.035143     0.001200     NO
+ Predicted change in Energy=-1.407161D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.034008    0.446276    0.401988
+      2          6           0       -1.453157    0.199975    0.456511
+      3          6           0       -2.181297    1.044901   -0.596005
+      4          8           0        0.559447    1.467681    0.708500
+      5          8           0        0.721424   -0.591616   -0.066619
+      6          1           0       -1.654433   -0.852289    0.305206
+      7          1           0       -1.786827    0.476644    1.449561
+      8          1           0       -1.872982    0.769357   -1.598860
+      9          1           0       -3.251958    0.892010   -0.520468
+     10          1           0       -1.974065    2.098150   -0.451035
+     11          1           0        1.642340   -0.349389   -0.088780
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508409   0.000000
+     3  C    2.502383   1.533584   0.000000
+     4  O    1.188825   2.391893   3.064663   0.000000
+     5  O    1.330170   2.372569   3.374052   2.206298   0.000000
+     6  H    2.132246   1.081972   2.165432   3.232054   2.418864
+     7  H    2.100898   1.083527   2.159367   2.652608   3.119504
+     8  H    2.782874   2.173707   1.084759   3.424658   3.306198
+     9  H    3.441973   2.160807   1.084157   4.045809   4.265547
+    10  H    2.736548   2.167499   1.083187   2.856693   3.827306
+    11  H    1.860287   3.190806   4.101406   2.260544   0.952498
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758732   0.000000
+     8  H    2.510571   3.063654   0.000000
+     9  H    2.505274   2.490010   1.754865   0.000000
+    10  H    3.062540   2.505315   1.758810   1.758580   0.000000
+    11  H    3.358102   3.848118   3.986154   5.067700   4.381788
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579888   -0.104593    0.118983
+      2          6           0        0.776675    0.339982    0.606207
+      3          6           0        1.865087   -0.030298   -0.408747
+      4          8           0       -0.919329   -1.239021    0.013356
+      5          8           0       -1.371055    0.907087   -0.227298
+      6          1           0        0.768935    1.407353    0.783187
+      7          1           0        0.959825   -0.165292    1.547049
+      8          1           0        1.708350    0.480740   -1.352662
+      9          1           0        2.839894    0.255939   -0.030307
+     10          1           0        1.868603   -1.097625   -0.593390
+     11          1           0       -2.193783    0.543819   -0.540996
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0270324           3.8866188           3.1554808
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8236351720 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999846   -0.017367    0.000268    0.002493 Ang=  -2.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844400489     A.U. after   12 cycles
+            NFock= 12  Conv=0.70D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000357769    0.001533440   -0.001509353
+      2        6           0.000499112   -0.001223113   -0.000825853
+      3        6          -0.000040503    0.000499655    0.000778631
+      4        8           0.000239402   -0.000379016    0.000635109
+      5        8          -0.000315634   -0.000523354    0.000663001
+      6        1           0.000038249   -0.000074313    0.000510708
+      7        1          -0.000275708    0.000234435    0.000036093
+      8        1           0.000023886    0.000000301   -0.000132574
+      9        1           0.000079671   -0.000029535   -0.000079318
+     10        1          -0.000016010   -0.000109958   -0.000019921
+     11        1           0.000125305    0.000071458   -0.000056524
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001533440 RMS     0.000548502
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000750310 RMS     0.000265589
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.41D-03 DEPred=-1.41D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 2.82D-01 DXNew= 2.7941D+00 8.4719D-01
+ Trust test= 1.00D+00 RLast= 2.82D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00281   0.02196   0.02286   0.05398   0.05805
+     Eigenvalues ---    0.06223   0.06647   0.10234   0.11957   0.15328
+     Eigenvalues ---    0.16639   0.17735   0.18796   0.22773   0.27841
+     Eigenvalues ---    0.30265   0.35326   0.39193   0.40780   0.42453
+     Eigenvalues ---    0.44616   0.46820   0.48177   0.53268   0.57431
+     Eigenvalues ---    1.082841000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.65527075D-06 EMin= 2.81083860D-03
+ Quartic linear search produced a step of  0.08694.
+ Iteration  1 RMS(Cart)=  0.00441067 RMS(Int)=  0.00004574
+ Iteration  2 RMS(Cart)=  0.00001730 RMS(Int)=  0.00004253
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004253
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000046
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85048  -0.00018  -0.00006  -0.00052  -0.00059   2.84989
+    R2        2.24655  -0.00006   0.00001  -0.00032  -0.00031   2.24624
+    R3        2.51366   0.00004  -0.00010   0.00044   0.00034   2.51400
+    R4        2.89805  -0.00020   0.00027  -0.00061  -0.00034   2.89771
+    R5        2.04463  -0.00001   0.00002  -0.00030  -0.00028   2.04435
+    R6        2.04757   0.00018  -0.00024   0.00049   0.00025   2.04782
+    R7        2.04990   0.00013  -0.00007   0.00038   0.00031   2.05021
+    R8        2.04876  -0.00008   0.00000  -0.00001  -0.00001   2.04875
+    R9        2.04693  -0.00011   0.00008  -0.00037  -0.00029   2.04664
+   R10        1.79996   0.00014  -0.00003   0.00028   0.00025   1.80021
+    A1        2.17333   0.00059  -0.00023   0.00255   0.00222   2.17555
+    A2        1.97669  -0.00069   0.00035  -0.00263  -0.00238   1.97430
+    A3        2.13271   0.00011   0.00034   0.00017   0.00041   2.13312
+    A4        1.93194  -0.00010  -0.00044   0.00119   0.00067   1.93260
+    A5        1.91469  -0.00008  -0.00020   0.00137   0.00111   1.91580
+    A6        1.87030   0.00019   0.00053  -0.00156  -0.00114   1.86916
+    A7        1.92999   0.00052   0.00509  -0.00013   0.00498   1.93497
+    A8        1.91996  -0.00044  -0.00573   0.00097  -0.00475   1.91521
+    A9        1.89569  -0.00011   0.00070  -0.00192  -0.00113   1.89456
+   A10        1.93863   0.00003  -0.00009   0.00145   0.00136   1.93999
+   A11        1.92130   0.00004  -0.00008   0.00048   0.00040   1.92170
+   A12        1.93160  -0.00001   0.00006  -0.00116  -0.00110   1.93050
+   A13        1.88523  -0.00005   0.00008  -0.00068  -0.00060   1.88463
+   A14        1.89267  -0.00002   0.00016  -0.00028  -0.00013   1.89255
+   A15        1.89308   0.00001  -0.00012   0.00017   0.00005   1.89313
+   A16        1.88538  -0.00003  -0.00001   0.00037   0.00036   1.88574
+    D1        1.18952  -0.00002   0.00704   0.00333   0.01037   1.19988
+    D2       -2.95908   0.00052   0.01298   0.00487   0.01784  -2.94125
+    D3       -0.90415   0.00046   0.01400   0.00243   0.01644  -0.88771
+    D4       -1.91987  -0.00075  -0.00000   0.00000   0.00000  -1.91986
+    D5        0.21472  -0.00021   0.00594   0.00154   0.00747   0.22219
+    D6        2.26965  -0.00027   0.00696  -0.00090   0.00607   2.27573
+    D7        3.11806   0.00031   0.00259   0.00030   0.00289   3.12096
+    D8        0.00783  -0.00042  -0.00423  -0.00299  -0.00723   0.00061
+    D9        1.09579   0.00008   0.00196  -0.00542  -0.00347   1.09232
+   D10       -3.10014   0.00006   0.00195  -0.00504  -0.00310  -3.10324
+   D11       -1.00760   0.00009   0.00179  -0.00525  -0.00348  -1.01107
+   D12       -1.02983  -0.00011  -0.00082  -0.00787  -0.00873  -1.03856
+   D13        1.05742  -0.00013  -0.00083  -0.00748  -0.00835   1.04907
+   D14       -3.13322  -0.00010  -0.00099  -0.00769  -0.00873   3.14124
+   D15       -3.12372  -0.00002  -0.00147  -0.00602  -0.00743  -3.13115
+   D16       -1.03648  -0.00004  -0.00148  -0.00563  -0.00705  -1.04352
+   D17        1.05607  -0.00001  -0.00164  -0.00584  -0.00743   1.04864
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000692     0.000450     NO
+ RMS     Force            0.000203     0.000300     YES
+ Maximum Displacement     0.013440     0.001800     NO
+ RMS     Displacement     0.004413     0.001200     NO
+ Predicted change in Energy=-1.396650D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.034482    0.447698    0.400147
+      2          6           0       -1.452157    0.200190    0.454946
+      3          6           0       -2.182051    1.044203   -0.596826
+      4          8           0        0.562327    1.464934    0.715613
+      5          8           0        0.720057   -0.591300   -0.069221
+      6          1           0       -1.653265   -0.853004    0.311129
+      7          1           0       -1.785768    0.482613    1.446540
+      8          1           0       -1.872400    0.772535   -1.600504
+      9          1           0       -3.252317    0.887827   -0.522920
+     10          1           0       -1.978194    2.097531   -0.448833
+     11          1           0        1.641784   -0.351526   -0.090071
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508098   0.000000
+     3  C    2.502557   1.533404   0.000000
+     4  O    1.188659   2.392837   3.071013   0.000000
+     5  O    1.330351   2.370595   3.372754   2.206568   0.000000
+     6  H    2.132661   1.081825   2.168731   3.231919   2.417812
+     7  H    2.099874   1.083660   2.155869   2.648162   3.119292
+     8  H    2.782862   2.174639   1.084922   3.430992   3.305405
+     9  H    3.442210   2.160936   1.084151   4.051978   4.263029
+    10  H    2.737440   2.166434   1.083033   2.865372   3.828116
+    11  H    1.860777   3.189655   4.102021   2.261390   0.952631
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758008   0.000000
+     8  H    2.518876   3.062031   0.000000
+     9  H    2.506610   2.488721   1.754608   0.000000
+    10  H    3.064111   2.497483   1.758736   1.758483   0.000000
+    11  H    3.357051   3.847736   3.986779   5.067107   4.385297
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.579425   -0.105612    0.115471
+      2          6           0        0.776546    0.335064    0.606905
+      3          6           0        1.866522   -0.029221   -0.408269
+      4          8           0       -0.925231   -1.238065    0.011178
+      5          8           0       -1.367381    0.910828   -0.224836
+      6          1           0        0.768201    1.399867    0.797878
+      7          1           0        0.959874   -0.181430    1.541754
+      8          1           0        1.710831    0.484443   -1.351118
+      9          1           0        2.840618    0.257048   -0.028045
+     10          1           0        1.871439   -1.095834   -0.596080
+     11          1           0       -2.191923    0.552420   -0.539764
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.0256944           3.8847038           3.1533462
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8108380332 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999997   -0.002131    0.000223    0.000893 Ang=  -0.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522984.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844414778     A.U. after   10 cycles
+            NFock= 10  Conv=0.97D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000097305    0.000199285   -0.000152800
+      2        6           0.000066364   -0.000151989   -0.000274868
+      3        6          -0.000110483    0.000066457    0.000241038
+      4        8           0.000076181    0.000014909    0.000015914
+      5        8           0.000009492   -0.000149326    0.000128336
+      6        1           0.000034395   -0.000023563    0.000009874
+      7        1          -0.000075339    0.000016474    0.000127978
+      8        1           0.000023423   -0.000005427   -0.000040822
+      9        1           0.000075924    0.000002494   -0.000020276
+     10        1           0.000007567    0.000012650   -0.000033894
+     11        1          -0.000010218    0.000018039   -0.000000479
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000274868 RMS     0.000099975
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000159976 RMS     0.000056371
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.43D-05 DEPred=-1.40D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.65D-02 DXNew= 2.7941D+00 1.0951D-01
+ Trust test= 1.02D+00 RLast= 3.65D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00281   0.02241   0.02324   0.05366   0.05772
+     Eigenvalues ---    0.06221   0.06641   0.10236   0.11777   0.15322
+     Eigenvalues ---    0.16681   0.17736   0.18740   0.22746   0.27411
+     Eigenvalues ---    0.30257   0.35284   0.39139   0.40859   0.42357
+     Eigenvalues ---    0.44600   0.46749   0.47951   0.53302   0.57427
+     Eigenvalues ---    1.082941000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.97283346D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01541   -0.01541
+ Iteration  1 RMS(Cart)=  0.00045460 RMS(Int)=  0.00000015
+ Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000027
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84989  -0.00001  -0.00001  -0.00000  -0.00001   2.84988
+    R2        2.24624   0.00005  -0.00000   0.00001   0.00000   2.24624
+    R3        2.51400   0.00006   0.00001   0.00015   0.00015   2.51415
+    R4        2.89771  -0.00006  -0.00001  -0.00017  -0.00018   2.89754
+    R5        2.04435   0.00002  -0.00000   0.00004   0.00004   2.04439
+    R6        2.04782   0.00014   0.00000   0.00028   0.00028   2.04810
+    R7        2.05021   0.00005   0.00000   0.00009   0.00009   2.05030
+    R8        2.04875  -0.00008  -0.00000  -0.00016  -0.00016   2.04859
+    R9        2.04664   0.00001  -0.00000   0.00002   0.00002   2.04665
+   R10        1.80021  -0.00001   0.00000   0.00001   0.00002   1.80023
+    A1        2.17555   0.00012   0.00003   0.00043   0.00046   2.17601
+    A2        1.97430  -0.00011  -0.00004  -0.00035  -0.00038   1.97392
+    A3        2.13312  -0.00001   0.00001  -0.00008  -0.00007   2.13305
+    A4        1.93260   0.00003   0.00001   0.00028   0.00029   1.93289
+    A5        1.91580  -0.00005   0.00002  -0.00050  -0.00048   1.91532
+    A6        1.86916   0.00002  -0.00002   0.00031   0.00029   1.86944
+    A7        1.93497   0.00008   0.00008   0.00008   0.00016   1.93513
+    A8        1.91521  -0.00008  -0.00007   0.00005  -0.00002   1.91519
+    A9        1.89456  -0.00000  -0.00002  -0.00022  -0.00024   1.89432
+   A10        1.93999  -0.00002   0.00002  -0.00012  -0.00010   1.93989
+   A11        1.92170   0.00001   0.00001   0.00009   0.00010   1.92180
+   A12        1.93050   0.00004  -0.00002   0.00021   0.00019   1.93069
+   A13        1.88463  -0.00000  -0.00001  -0.00005  -0.00006   1.88457
+   A14        1.89255  -0.00002  -0.00000  -0.00022  -0.00022   1.89232
+   A15        1.89313  -0.00000   0.00000   0.00008   0.00008   1.89322
+   A16        1.88574  -0.00003   0.00001  -0.00014  -0.00014   1.88560
+    D1        1.19988  -0.00006   0.00016   0.00001   0.00017   1.20006
+    D2       -2.94125   0.00003   0.00027  -0.00004   0.00024  -2.94101
+    D3       -0.88771   0.00001   0.00025  -0.00040  -0.00014  -0.88785
+    D4       -1.91986  -0.00016   0.00000   0.00000   0.00000  -1.91986
+    D5        0.22219  -0.00007   0.00012  -0.00005   0.00007   0.22226
+    D6        2.27573  -0.00009   0.00009  -0.00041  -0.00032   2.27541
+    D7        3.12096   0.00004   0.00004  -0.00031  -0.00027   3.12069
+    D8        0.00061  -0.00006  -0.00011  -0.00033  -0.00045   0.00016
+    D9        1.09232   0.00000  -0.00005  -0.00056  -0.00062   1.09170
+   D10       -3.10324  -0.00001  -0.00005  -0.00064  -0.00069  -3.10393
+   D11       -1.01107   0.00002  -0.00005  -0.00035  -0.00040  -1.01147
+   D12       -1.03856  -0.00001  -0.00013  -0.00018  -0.00031  -1.03887
+   D13        1.04907  -0.00002  -0.00013  -0.00026  -0.00038   1.04869
+   D14        3.14124   0.00001  -0.00013   0.00004  -0.00009   3.14115
+   D15       -3.13115   0.00000  -0.00011   0.00002  -0.00010  -3.13125
+   D16       -1.04352  -0.00001  -0.00011  -0.00006  -0.00017  -1.04370
+   D17        1.04864   0.00001  -0.00011   0.00023   0.00012   1.04876
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000145     0.000450     YES
+ RMS     Force            0.000043     0.000300     YES
+ Maximum Displacement     0.001319     0.001800     YES
+ RMS     Displacement     0.000455     0.001200     YES
+ Predicted change in Energy=-1.483050D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5081         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1887         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3304         -DE/DX =    0.0001              !
+ ! R4    R(2,3)                  1.5334         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0818         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0837         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0849         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =   -0.0001              !
+ ! R9    R(3,10)                 1.083          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.6496         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.1192         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.219          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.73           -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              109.7671         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              107.0948         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.8658         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              109.7335         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              108.5504         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.153          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.1055         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6096         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              107.9812         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4349         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.4686         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.045          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             68.7482         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)           -168.5209         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -50.8621         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -110.0001         -DE/DX =   -0.0002              !
+ ! D5    D(5,1,2,6)             12.7307         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            130.3895         -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)           178.8177         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0348         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             62.5853         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -177.8025         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -57.9301         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -59.5048         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.1074         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.9797         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.4018         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.7895         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.0828         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02815934 RMS(Int)=  0.02005599
+ Iteration  2 RMS(Cart)=  0.00071126 RMS(Int)=  0.02005045
+ Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.02005045
+ Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.02005045
+ Iteration  1 RMS(Cart)=  0.01609818 RMS(Int)=  0.01137736
+ Iteration  2 RMS(Cart)=  0.00918203 RMS(Int)=  0.01269407
+ Iteration  3 RMS(Cart)=  0.00522502 RMS(Int)=  0.01440182
+ Iteration  4 RMS(Cart)=  0.00296953 RMS(Int)=  0.01558163
+ Iteration  5 RMS(Cart)=  0.00168650 RMS(Int)=  0.01630329
+ Iteration  6 RMS(Cart)=  0.00095744 RMS(Int)=  0.01672722
+ Iteration  7 RMS(Cart)=  0.00054343 RMS(Int)=  0.01697204
+ Iteration  8 RMS(Cart)=  0.00030841 RMS(Int)=  0.01711226
+ Iteration  9 RMS(Cart)=  0.00017502 RMS(Int)=  0.01719224
+ Iteration 10 RMS(Cart)=  0.00009931 RMS(Int)=  0.01723775
+ Iteration 11 RMS(Cart)=  0.00005635 RMS(Int)=  0.01726362
+ Iteration 12 RMS(Cart)=  0.00003198 RMS(Int)=  0.01727831
+ Iteration 13 RMS(Cart)=  0.00001815 RMS(Int)=  0.01728665
+ Iteration 14 RMS(Cart)=  0.00001030 RMS(Int)=  0.01729138
+ Iteration 15 RMS(Cart)=  0.00000584 RMS(Int)=  0.01729407
+ Iteration 16 RMS(Cart)=  0.00000332 RMS(Int)=  0.01729559
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.01729646
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.01729695
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.01729723
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028439    0.441757    0.457601
+      2          6           0       -1.463241    0.224002    0.501197
+      3          6           0       -2.157720    1.025687   -0.606316
+      4          8           0        0.576554    1.441359    0.794323
+      5          8           0        0.680740   -0.551666   -0.141944
+      6          1           0       -1.688665   -0.819304    0.324429
+      7          1           0       -1.792582    0.483701    1.500590
+      8          1           0       -1.814964    0.715303   -1.587955
+      9          1           0       -3.229853    0.871285   -0.561957
+     10          1           0       -1.958578    2.084279   -0.493112
+     11          1           0        1.602370   -0.314701   -0.186855
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508121   0.000000
+     3  C    2.500437   1.533488   0.000000
+     4  O    1.188703   2.393459   3.100134   0.000000
+     5  O    1.331104   2.368955   3.280326   2.204450   0.000000
+     6  H    2.134586   1.081920   2.119031   3.234597   2.429653
+     7  H    2.098978   1.083834   2.205930   2.651175   3.144396
+     8  H    2.767176   2.174774   1.085097   3.452791   3.150348
+     9  H    3.440997   2.161062   1.084101   4.080835   4.182575
+    10  H    2.747721   2.166712   1.083093   2.915087   3.746668
+    11  H    1.861400   3.187725   4.013835   2.258042   0.952666
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.758402   0.000000
+     8  H    2.455236   3.097297   0.000000
+     9  H    2.453371   2.543633   1.754682   0.000000
+    10  H    3.028535   2.562080   1.758807   1.758475   0.000000
+    11  H    3.368524   3.874354   3.834340   4.989754   4.304562
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.590193   -0.112448    0.149282
+      2          6           0        0.790934    0.211273    0.661262
+      3          6           0        1.838067   -0.006517   -0.437675
+      4          8           0       -0.993770   -1.210568   -0.061128
+      5          8           0       -1.283790    0.970704   -0.193567
+      6          1           0        0.843628    1.253901    0.945339
+      7          1           0        0.952025   -0.395659    1.544653
+      8          1           0        1.650750    0.638134   -1.290185
+      9          1           0        2.828475    0.218996   -0.058845
+     10          1           0        1.826553   -1.034972   -0.777143
+     11          1           0       -2.113807    0.684669   -0.563471
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8193435           3.9294339           3.2159751
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0307330321 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.998944   -0.042909   -0.001448    0.016343 Ang=  -5.27 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843011464     A.U. after   12 cycles
+            NFock= 12  Conv=0.57D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001252430    0.006470781   -0.015663833
+      2        6           0.001730702   -0.010643755   -0.001477947
+      3        6          -0.000002718    0.007136118    0.004822285
+      4        8           0.000204476   -0.002064488    0.006348372
+      5        8           0.000542209   -0.002605441    0.004137297
+      6        1           0.002962430   -0.002386359    0.004802602
+      7        1          -0.004158199    0.004009354   -0.003225957
+      8        1           0.000723911   -0.000747330    0.001142411
+      9        1           0.000129452   -0.000079038    0.000251262
+     10        1          -0.000730820    0.000776883   -0.000986640
+     11        1          -0.000149012    0.000133274   -0.000149852
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015663833 RMS     0.004390774
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007119078 RMS     0.002467772
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00281   0.02236   0.02315   0.05322   0.05826
+     Eigenvalues ---    0.06218   0.06642   0.10223   0.11819   0.15330
+     Eigenvalues ---    0.16673   0.17722   0.18768   0.22741   0.27345
+     Eigenvalues ---    0.30228   0.35277   0.39133   0.40798   0.42360
+     Eigenvalues ---    0.44594   0.46740   0.47946   0.53289   0.57426
+     Eigenvalues ---    1.082951000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59587608D-03 EMin= 2.80568116D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03430503 RMS(Int)=  0.00132026
+ Iteration  2 RMS(Cart)=  0.00124770 RMS(Int)=  0.00042054
+ Iteration  3 RMS(Cart)=  0.00000099 RMS(Int)=  0.00042054
+ Iteration  1 RMS(Cart)=  0.00000553 RMS(Int)=  0.00000392
+ Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000438
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00000497
+ Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000537
+ Iteration  5 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000562
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84994  -0.00021   0.00000  -0.00159  -0.00159   2.84835
+    R2        2.24632   0.00016   0.00000  -0.00021  -0.00021   2.24611
+    R3        2.51542   0.00024   0.00000   0.00065   0.00065   2.51608
+    R4        2.89787  -0.00013   0.00000   0.00101   0.00101   2.89888
+    R5        2.04453   0.00090   0.00000   0.00105   0.00105   2.04558
+    R6        2.04815  -0.00075   0.00000  -0.00020  -0.00020   2.04795
+    R7        2.05054  -0.00059   0.00000   0.00002   0.00002   2.05055
+    R8        2.04865  -0.00011   0.00000  -0.00131  -0.00131   2.04735
+    R9        2.04675   0.00052   0.00000   0.00077   0.00077   2.04752
+   R10        1.80028  -0.00010   0.00000  -0.00016  -0.00016   1.80012
+    A1        2.17646  -0.00058   0.00000   0.00504   0.00402   2.18048
+    A2        1.97139   0.00032   0.00000  -0.00089  -0.00191   1.96948
+    A3        2.12847   0.00090   0.00000   0.00503   0.00400   2.13247
+    A4        1.93005  -0.00202   0.00000  -0.00131  -0.00201   1.92804
+    A5        1.91835  -0.00256   0.00000  -0.00566  -0.00633   1.91202
+    A6        1.86775   0.00451   0.00000   0.00816   0.00721   1.87497
+    A7        1.86687   0.00712   0.00000   0.05921   0.05950   1.92637
+    A8        1.98567  -0.00666   0.00000  -0.06388  -0.06365   1.92202
+    A9        1.89484  -0.00050   0.00000   0.00372   0.00466   1.89950
+   A10        1.93989  -0.00241   0.00000  -0.00192  -0.00192   1.93796
+   A11        1.92183  -0.00037   0.00000  -0.00002  -0.00002   1.92181
+   A12        1.93072   0.00245   0.00000   0.00227   0.00228   1.93300
+   A13        1.88459   0.00096   0.00000   0.00045   0.00045   1.88503
+   A14        1.89236   0.00004   0.00000  -0.00017  -0.00017   1.89219
+   A15        1.89311  -0.00066   0.00000  -0.00064  -0.00064   1.89247
+   A16        1.88565  -0.00014   0.00000  -0.00094  -0.00094   1.88471
+    D1        1.27226  -0.00103   0.00000   0.08286   0.08286   1.35512
+    D2       -2.95364   0.00491   0.00000   0.15137   0.15129  -2.80235
+    D3       -0.89920   0.00551   0.00000   0.15741   0.15754  -0.74167
+    D4       -1.74533  -0.00682   0.00000   0.00000   0.00000  -1.74533
+    D5        0.31196  -0.00088   0.00000   0.06851   0.06842   0.38038
+    D6        2.36640  -0.00029   0.00000   0.07455   0.07467   2.44107
+    D7        3.07114   0.00256   0.00000   0.02829   0.02828   3.09942
+    D8        0.04968  -0.00293   0.00000  -0.05200  -0.05200  -0.00232
+    D9        1.06357   0.00032   0.00000   0.01687   0.01678   1.08035
+   D10       -3.13202  -0.00027   0.00000   0.01618   0.01609  -3.11593
+   D11       -1.03967   0.00024   0.00000   0.01683   0.01674  -1.02292
+   D12       -1.02499   0.00025   0.00000  -0.01144  -0.01189  -1.03688
+   D13        1.06261  -0.00034   0.00000  -0.01212  -0.01258   1.05003
+   D14       -3.12822   0.00017   0.00000  -0.01147  -0.01193  -3.14015
+   D15       -3.11718   0.00005   0.00000  -0.01790  -0.01735  -3.13454
+   D16       -1.02959  -0.00054   0.00000  -0.01858  -0.01804  -1.04763
+   D17        1.06277  -0.00004   0.00000  -0.01794  -0.01739   1.04538
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.005076     0.000450     NO
+ RMS     Force            0.001917     0.000300     NO
+ Maximum Displacement     0.122521     0.001800     NO
+ RMS     Displacement     0.034223     0.001200     NO
+ Predicted change in Energy=-1.399689D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028631    0.443419    0.441635
+      2          6           0       -1.460416    0.214353    0.488159
+      3          6           0       -2.162238    1.023773   -0.609799
+      4          8           0        0.582084    1.408880    0.859158
+      5          8           0        0.684025   -0.540338   -0.171095
+      6          1           0       -1.668409   -0.841290    0.369394
+      7          1           0       -1.807259    0.531572    1.464652
+      8          1           0       -1.830684    0.712902   -1.595134
+      9          1           0       -3.233995    0.875163   -0.554767
+     10          1           0       -1.956888    2.081700   -0.497553
+     11          1           0        1.607648   -0.308434   -0.194649
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507281   0.000000
+     3  C    2.498445   1.534022   0.000000
+     4  O    1.188592   2.395066   3.136470   0.000000
+     5  O    1.331450   2.367024   3.277212   2.207094   0.000000
+     6  H    2.129705   1.082474   2.163596   3.219916   2.432416
+     7  H    2.103527   1.083728   2.161392   2.616343   3.167200
+     8  H    2.770939   2.173881   1.085106   3.511323   3.149962
+     9  H    3.438596   2.161006   1.083410   4.104448   4.183507
+    10  H    2.740131   2.169123   1.083502   2.956303   3.735783
+    11  H    1.861031   3.186306   4.019847   2.260854   0.952583
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761709   0.000000
+     8  H    2.510223   3.065244   0.000000
+     9  H    2.500269   2.496333   1.754416   0.000000
+    10  H    3.062464   2.505101   1.759039   1.757842   0.000000
+    11  H    3.366695   3.888506   3.850535   4.997209   4.302372
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.585291   -0.115378    0.121535
+      2          6           0        0.790349    0.175396    0.664636
+      3          6           0        1.847199    0.009761   -0.434845
+      4          8           0       -1.023180   -1.202546   -0.076126
+      5          8           0       -1.269284    0.988707   -0.171568
+      6          1           0        0.816866    1.180992    1.064414
+      7          1           0        0.976513   -0.526071    1.469468
+      8          1           0        1.678760    0.710749   -1.245831
+      9          1           0        2.835835    0.194796   -0.032182
+     10          1           0        1.825022   -0.994693   -0.840501
+     11          1           0       -2.106830    0.726269   -0.541780
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8320925           3.9112677           3.1979924
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8999572401 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999810   -0.019010    0.000718    0.004142 Ang=  -2.23 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844413315     A.U. after   12 cycles
+            NFock= 12  Conv=0.65D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000106471    0.000808756   -0.001453560
+      2        6           0.000067353   -0.000845226    0.000585730
+      3        6           0.000516748    0.000228407   -0.000295342
+      4        8          -0.000141920   -0.000493768    0.000617286
+      5        8          -0.000068697    0.000154818    0.000427362
+      6        1          -0.000025928    0.000143672    0.000418255
+      7        1           0.000073255    0.000108675   -0.000656503
+      8        1          -0.000075919    0.000040366    0.000163044
+      9        1          -0.000394504   -0.000005995    0.000072923
+     10        1          -0.000073708   -0.000017858    0.000116730
+     11        1           0.000016850   -0.000121846    0.000004076
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001453560 RMS     0.000425581
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000583177 RMS     0.000208481
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.40D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 2.80D-01 DXNew= 2.7941D+00 8.3940D-01
+ Trust test= 1.00D+00 RLast= 2.80D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00281   0.02214   0.02332   0.05366   0.05749
+     Eigenvalues ---    0.06224   0.06635   0.10213   0.11839   0.15323
+     Eigenvalues ---    0.16672   0.17756   0.18807   0.22709   0.27405
+     Eigenvalues ---    0.30256   0.35283   0.39120   0.40851   0.42356
+     Eigenvalues ---    0.44592   0.46762   0.47961   0.53310   0.57427
+     Eigenvalues ---    1.083041000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.77476830D-06 EMin= 2.80583015D-03
+ Quartic linear search produced a step of  0.09082.
+ Iteration  1 RMS(Cart)=  0.00428868 RMS(Int)=  0.00004874
+ Iteration  2 RMS(Cart)=  0.00002243 RMS(Int)=  0.00004366
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004366
+ Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000036
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84835  -0.00002  -0.00014  -0.00013  -0.00028   2.84807
+    R2        2.24611  -0.00025  -0.00002  -0.00023  -0.00025   2.24586
+    R3        2.51608  -0.00025   0.00006  -0.00049  -0.00043   2.51564
+    R4        2.89888   0.00010   0.00009   0.00037   0.00047   2.89935
+    R5        2.04558  -0.00018   0.00010  -0.00075  -0.00066   2.04492
+    R6        2.04795  -0.00058  -0.00002  -0.00112  -0.00114   2.04681
+    R7        2.05055  -0.00018   0.00000  -0.00027  -0.00027   2.05029
+    R8        2.04735   0.00039  -0.00012   0.00093   0.00081   2.04815
+    R9        2.04752  -0.00002   0.00007  -0.00001   0.00006   2.04758
+   R10        1.80012  -0.00001  -0.00001  -0.00012  -0.00014   1.79998
+    A1        2.18048  -0.00014   0.00036  -0.00028  -0.00003   2.18044
+    A2        1.96948   0.00003  -0.00017  -0.00005  -0.00034   1.96914
+    A3        2.13247   0.00013   0.00036   0.00050   0.00075   2.13323
+    A4        1.92804  -0.00011  -0.00018   0.00056   0.00030   1.92834
+    A5        1.91202   0.00006  -0.00057   0.00296   0.00231   1.91434
+    A6        1.87497   0.00008   0.00066  -0.00261  -0.00205   1.87292
+    A7        1.92637   0.00026   0.00540  -0.00151   0.00392   1.93029
+    A8        1.92202  -0.00025  -0.00578   0.00111  -0.00465   1.91737
+    A9        1.89950  -0.00005   0.00042  -0.00052  -0.00000   1.89950
+   A10        1.93796   0.00005  -0.00017   0.00165   0.00147   1.93944
+   A11        1.92181  -0.00002  -0.00000  -0.00026  -0.00026   1.92155
+   A12        1.93300  -0.00009   0.00021  -0.00159  -0.00138   1.93162
+   A13        1.88503   0.00001   0.00004   0.00018   0.00022   1.88526
+   A14        1.89219   0.00007  -0.00002   0.00066   0.00065   1.89284
+   A15        1.89247  -0.00002  -0.00006  -0.00064  -0.00070   1.89177
+   A16        1.88471   0.00019  -0.00009   0.00134   0.00126   1.88597
+    D1        1.35512   0.00018   0.00753   0.00462   0.01214   1.36726
+    D2       -2.80235   0.00048   0.01374   0.00504   0.01877  -2.78358
+    D3       -0.74167   0.00050   0.01431   0.00455   0.01886  -0.72280
+    D4       -1.74533  -0.00041   0.00000   0.00000   0.00000  -1.74533
+    D5        0.38038  -0.00010   0.00621   0.00042   0.00663   0.38702
+    D6        2.44107  -0.00009   0.00678  -0.00007   0.00672   2.44779
+    D7        3.09942   0.00033   0.00257   0.00605   0.00862   3.10804
+    D8       -0.00232  -0.00023  -0.00472   0.00159  -0.00313  -0.00545
+    D9        1.08035   0.00010   0.00152   0.00023   0.00174   1.08209
+   D10       -3.11593   0.00014   0.00146   0.00134   0.00280  -3.11313
+   D11       -1.02292   0.00004   0.00152  -0.00064   0.00087  -1.02205
+   D12       -1.03688  -0.00008  -0.00108  -0.00285  -0.00398  -1.04086
+   D13        1.05003  -0.00004  -0.00114  -0.00174  -0.00293   1.04710
+   D14       -3.14015  -0.00014  -0.00108  -0.00372  -0.00485   3.13819
+   D15       -3.13454  -0.00002  -0.00158  -0.00196  -0.00348  -3.13802
+   D16       -1.04763   0.00001  -0.00164  -0.00084  -0.00243  -1.05006
+   D17        1.04538  -0.00008  -0.00158  -0.00283  -0.00435   1.04103
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000583     0.000450     NO
+ RMS     Force            0.000188     0.000300     YES
+ Maximum Displacement     0.015679     0.001800     NO
+ RMS     Displacement     0.004285     0.001200     NO
+ Predicted change in Energy=-1.451791D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029122    0.444558    0.438986
+      2          6           0       -1.459479    0.213671    0.486035
+      3          6           0       -2.163321    1.023018   -0.611026
+      4          8           0        0.582656    1.405001    0.867455
+      5          8           0        0.684919   -0.537991   -0.174751
+      6          1           0       -1.668298   -0.842135    0.373501
+      7          1           0       -1.805048    0.536528    1.460463
+      8          1           0       -1.834333    0.713236   -1.597409
+      9          1           0       -3.235431    0.874850   -0.553335
+     10          1           0       -1.957819    2.080808   -0.497479
+     11          1           0        1.609534   -0.309846   -0.192440
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507134   0.000000
+     3  C    2.498790   1.534269   0.000000
+     4  O    1.188459   2.394799   3.142007   0.000000
+     5  O    1.331220   2.366448   3.277126   2.207231   0.000000
+     6  H    2.130986   1.082126   2.166366   3.218758   2.435305
+     7  H    2.101441   1.083127   2.157799   2.609029   3.166773
+     8  H    2.773366   2.175044   1.084965   3.520785   3.152166
+     9  H    3.439064   2.161355   1.083837   4.108222   4.184326
+    10  H    2.739017   2.168373   1.083533   2.962055   3.734478
+    11  H    1.861593   3.186414   4.023205   2.262423   0.952511
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760937   0.000000
+     8  H    2.516194   3.063113   0.000000
+     9  H    2.502593   2.493158   1.754789   0.000000
+    10  H    3.063662   2.498334   1.759360   1.757768   0.000000
+    11  H    3.368650   3.886877   3.857571   5.000744   4.305146
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.584870   -0.115661    0.117130
+      2          6           0        0.789874    0.170040    0.664769
+      3          6           0        1.849045    0.012083   -0.433953
+      4          8           0       -1.027379   -1.201186   -0.078463
+      5          8           0       -1.267144    0.991130   -0.168635
+      6          1           0        0.816858    1.169506    1.078695
+      7          1           0        0.974798   -0.542551    1.459238
+      8          1           0        1.685006    0.719813   -1.239780
+      9          1           0        2.837484    0.190812   -0.026835
+     10          1           0        1.825398   -0.989374   -0.846950
+     11          1           0       -2.107661    0.733467   -0.535263
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8375783           3.9079769           3.1948580
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.8873380249 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.70D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999996   -0.002628    0.000217    0.000673 Ang=  -0.31 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844428006     A.U. after   11 cycles
+            NFock= 11  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000147280   -0.000389778    0.000198533
+      2        6          -0.000132639    0.000394228    0.000199455
+      3        6           0.000116269   -0.000121239   -0.000260773
+      4        8          -0.000061479   -0.000015448   -0.000011968
+      5        8          -0.000025066    0.000167546   -0.000136671
+      6        1           0.000040063   -0.000011760    0.000026968
+      7        1           0.000050571   -0.000041031   -0.000115416
+      8        1          -0.000037598    0.000017266    0.000085395
+      9        1          -0.000106160    0.000016109    0.000002009
+     10        1          -0.000038195   -0.000027260    0.000028234
+     11        1           0.000046955    0.000011366   -0.000015766
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000394228 RMS     0.000137040
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000204861 RMS     0.000072643
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.47D-05 DEPred=-1.45D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.44D-02 DXNew= 2.7941D+00 1.0316D-01
+ Trust test= 1.01D+00 RLast= 3.44D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00280   0.02260   0.02270   0.05358   0.05791
+     Eigenvalues ---    0.06220   0.06622   0.10241   0.11808   0.15321
+     Eigenvalues ---    0.16735   0.17763   0.18804   0.22807   0.27501
+     Eigenvalues ---    0.30257   0.35303   0.39035   0.40896   0.42209
+     Eigenvalues ---    0.44594   0.46704   0.47491   0.53301   0.57455
+     Eigenvalues ---    1.081911000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.41077528D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01853   -0.01853
+ Iteration  1 RMS(Cart)=  0.00052343 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000018
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84807   0.00007  -0.00001   0.00017   0.00017   2.84824
+    R2        2.24586  -0.00005  -0.00000   0.00002   0.00001   2.24588
+    R3        2.51564  -0.00005  -0.00001  -0.00017  -0.00018   2.51546
+    R4        2.89935   0.00007   0.00001   0.00007   0.00008   2.89943
+    R5        2.04492   0.00000  -0.00001   0.00005   0.00004   2.04496
+    R6        2.04681  -0.00013  -0.00002  -0.00025  -0.00027   2.04655
+    R7        2.05029  -0.00009  -0.00000  -0.00022  -0.00022   2.05006
+    R8        2.04815   0.00010   0.00001   0.00017   0.00019   2.04834
+    R9        2.04758  -0.00003   0.00000  -0.00002  -0.00002   2.04756
+   R10        1.79998   0.00005  -0.00000   0.00008   0.00007   1.80006
+    A1        2.18044  -0.00013  -0.00000  -0.00042  -0.00042   2.18002
+    A2        1.96914   0.00016  -0.00001   0.00045   0.00045   1.96959
+    A3        2.13323  -0.00003   0.00001  -0.00004  -0.00002   2.13320
+    A4        1.92834   0.00013   0.00001   0.00058   0.00058   1.92892
+    A5        1.91434  -0.00007   0.00004  -0.00046  -0.00042   1.91392
+    A6        1.87292  -0.00004  -0.00004  -0.00009  -0.00013   1.87278
+    A7        1.93029  -0.00008   0.00007   0.00021   0.00028   1.93057
+    A8        1.91737   0.00005  -0.00009  -0.00009  -0.00018   1.91719
+    A9        1.89950   0.00001  -0.00000  -0.00017  -0.00017   1.89933
+   A10        1.93944   0.00000   0.00003   0.00016   0.00018   1.93962
+   A11        1.92155   0.00003  -0.00000  -0.00002  -0.00002   1.92153
+   A12        1.93162  -0.00002  -0.00003  -0.00010  -0.00012   1.93150
+   A13        1.88526  -0.00001   0.00000   0.00006   0.00007   1.88532
+   A14        1.89284   0.00002   0.00001   0.00018   0.00019   1.89303
+   A15        1.89177  -0.00003  -0.00001  -0.00029  -0.00030   1.89147
+   A16        1.88597   0.00001   0.00002  -0.00006  -0.00004   1.88592
+    D1        1.36726   0.00007   0.00023  -0.00027  -0.00004   1.36722
+    D2       -2.78358   0.00001   0.00035   0.00007   0.00042  -2.78316
+    D3       -0.72280  -0.00004   0.00035  -0.00043  -0.00008  -0.72288
+    D4       -1.74533   0.00020   0.00000   0.00000   0.00000  -1.74533
+    D5        0.38702   0.00014   0.00012   0.00034   0.00046   0.38748
+    D6        2.44779   0.00009   0.00012  -0.00016  -0.00004   2.44775
+    D7        3.10804  -0.00008   0.00016  -0.00078  -0.00062   3.10742
+    D8       -0.00545   0.00006  -0.00006  -0.00051  -0.00057  -0.00602
+    D9        1.08209  -0.00004   0.00003  -0.00079  -0.00076   1.08133
+   D10       -3.11313  -0.00003   0.00005  -0.00062  -0.00057  -3.11370
+   D11       -1.02205  -0.00006   0.00002  -0.00105  -0.00104  -1.02309
+   D12       -1.04086   0.00002  -0.00007  -0.00074  -0.00082  -1.04168
+   D13        1.04710   0.00003  -0.00005  -0.00058  -0.00063   1.04647
+   D14        3.13819   0.00000  -0.00009  -0.00101  -0.00110   3.13709
+   D15       -3.13802   0.00002  -0.00006  -0.00061  -0.00067  -3.13869
+   D16       -1.05006   0.00003  -0.00005  -0.00044  -0.00049  -1.05054
+   D17        1.04103   0.00000  -0.00008  -0.00087  -0.00095   1.04007
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000158     0.000450     YES
+ RMS     Force            0.000056     0.000300     YES
+ Maximum Displacement     0.001762     0.001800     YES
+ RMS     Displacement     0.000523     0.001200     YES
+ Predicted change in Energy=-2.208739D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5071         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3312         -DE/DX =   -0.0001              !
+ ! R4    R(2,3)                  1.5343         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0821         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0831         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.085          -DE/DX =   -0.0001              !
+ ! R8    R(3,9)                  1.0838         -DE/DX =    0.0001              !
+ ! R9    R(3,10)                 1.0835         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.9303         -DE/DX =   -0.0001              !
+ ! A2    A(2,1,5)              112.8234         -DE/DX =    0.0002              !
+ ! A3    A(4,1,5)              122.2248         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.4856         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              109.6834         -DE/DX =   -0.0001              !
+ ! A6    A(1,2,7)              107.3102         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.5974         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              109.8571         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              108.8335         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1215         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0969         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.6736         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.0173         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4515         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.3903         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0579         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             78.3383         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)           -159.4872         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -41.4136         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)           -100.0001         -DE/DX =    0.0002              !
+ ! D5    D(5,1,2,6)             22.1744         -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            140.248          -DE/DX =    0.0001              !
+ ! D7    D(2,1,5,11)           178.0774         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.3123         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.9992         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -178.3693         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -58.5591         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -59.6368         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.9947         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.8049         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.7953         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.1638         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.6464         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02825961 RMS(Int)=  0.02005102
+ Iteration  2 RMS(Cart)=  0.00068827 RMS(Int)=  0.02004549
+ Iteration  3 RMS(Cart)=  0.00000216 RMS(Int)=  0.02004549
+ Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.02004549
+ Iteration  1 RMS(Cart)=  0.01613601 RMS(Int)=  0.01136931
+ Iteration  2 RMS(Cart)=  0.00919600 RMS(Int)=  0.01268466
+ Iteration  3 RMS(Cart)=  0.00522946 RMS(Int)=  0.01439057
+ Iteration  4 RMS(Cart)=  0.00297037 RMS(Int)=  0.01556867
+ Iteration  5 RMS(Cart)=  0.00168612 RMS(Int)=  0.01628900
+ Iteration  6 RMS(Cart)=  0.00095679 RMS(Int)=  0.01671197
+ Iteration  7 RMS(Cart)=  0.00054282 RMS(Int)=  0.01695613
+ Iteration  8 RMS(Cart)=  0.00030793 RMS(Int)=  0.01709593
+ Iteration  9 RMS(Cart)=  0.00017467 RMS(Int)=  0.01717562
+ Iteration 10 RMS(Cart)=  0.00009908 RMS(Int)=  0.01722096
+ Iteration 11 RMS(Cart)=  0.00005620 RMS(Int)=  0.01724671
+ Iteration 12 RMS(Cart)=  0.00003187 RMS(Int)=  0.01726133
+ Iteration 13 RMS(Cart)=  0.00001808 RMS(Int)=  0.01726963
+ Iteration 14 RMS(Cart)=  0.00001025 RMS(Int)=  0.01727434
+ Iteration 15 RMS(Cart)=  0.00000582 RMS(Int)=  0.01727701
+ Iteration 16 RMS(Cart)=  0.00000330 RMS(Int)=  0.01727852
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.01727938
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.01727987
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01728015
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.023286    0.431815    0.492510
+      2          6           0       -1.470865    0.236918    0.529600
+      3          6           0       -2.137886    1.003687   -0.620092
+      4          8           0        0.598543    1.370264    0.940799
+      5          8           0        0.643375   -0.489169   -0.242979
+      6          1           0       -1.708251   -0.808945    0.384538
+      7          1           0       -1.808968    0.539554    1.512963
+      8          1           0       -1.780074    0.654146   -1.582875
+      9          1           0       -3.211943    0.860703   -0.589416
+     10          1           0       -1.932322    2.064731   -0.542187
+     11          1           0        1.567604   -0.262003   -0.282861
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507265   0.000000
+     3  C    2.497115   1.534484   0.000000
+     4  O    1.188516   2.394997   3.171562   0.000000
+     5  O    1.331790   2.365183   3.179032   2.204729   0.000000
+     6  H    2.132923   1.082231   2.116483   3.221751   2.454828
+     7  H    2.100020   1.083008   2.207608   2.610280   3.186784
+     8  H    2.758398   2.175371   1.084970   3.541127   2.995930
+     9  H    3.438199   2.161633   1.083967   4.137755   4.099470
+    10  H    2.749803   2.168541   1.083577   3.014434   3.639525
+    11  H    1.862123   3.184542   3.930185   2.258477   0.952572
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761232   0.000000
+     8  H    2.452857   3.098094   0.000000
+     9  H    2.448959   2.547837   1.754958   0.000000
+    10  H    3.027712   2.562230   1.759534   1.757653   0.000000
+    11  H    3.387593   3.907520   3.706253   4.919198   4.210750
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.597166   -0.124642    0.145672
+      2          6           0        0.799685    0.023043    0.692338
+      3          6           0        1.821483    0.043186   -0.452287
+      4          8           0       -1.100875   -1.155253   -0.165275
+      5          8           0       -1.175268    1.047532   -0.110205
+      6          1           0        0.893367    0.969252    1.209189
+      7          1           0        0.952285   -0.780360    1.402382
+      8          1           0        1.637823    0.873567   -1.126006
+      9          1           0        2.824235    0.149460   -0.054572
+     10          1           0        1.775892   -0.877451   -1.021926
+     11          1           0       -2.018476    0.877775   -0.519564
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.6941594           3.9584684           3.2498108
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.1562072048 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.998513   -0.051403   -0.002369    0.018011 Ang=  -6.25 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523111.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843138153     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001350407    0.008188089   -0.014429553
+      2        6           0.001825188   -0.010910292   -0.001535765
+      3        6           0.000061131    0.007039588    0.004192426
+      4        8           0.000253095   -0.002829837    0.006100543
+      5        8           0.000515812   -0.003069270    0.003565965
+      6        1           0.002708455   -0.002351535    0.004961952
+      7        1          -0.003824081    0.003789163   -0.003383023
+      8        1           0.000629619   -0.000653423    0.001324078
+      9        1           0.000051944   -0.000033147    0.000309364
+     10        1          -0.000719094    0.000711960   -0.001020870
+     11        1          -0.000151661    0.000118704   -0.000085116
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014429553 RMS     0.004332160
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006877420 RMS     0.002403338
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00280   0.02252   0.02271   0.05308   0.05846
+     Eigenvalues ---    0.06217   0.06624   0.10230   0.11856   0.15329
+     Eigenvalues ---    0.16725   0.17749   0.18833   0.22797   0.27448
+     Eigenvalues ---    0.30226   0.35298   0.39031   0.40834   0.42213
+     Eigenvalues ---    0.44589   0.46688   0.47485   0.53287   0.57454
+     Eigenvalues ---    1.081931000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.60485563D-03 EMin= 2.79957922D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03649415 RMS(Int)=  0.00141294
+ Iteration  2 RMS(Cart)=  0.00136303 RMS(Int)=  0.00043729
+ Iteration  3 RMS(Cart)=  0.00000109 RMS(Int)=  0.00043729
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043729
+ Iteration  1 RMS(Cart)=  0.00000586 RMS(Int)=  0.00000417
+ Iteration  2 RMS(Cart)=  0.00000332 RMS(Int)=  0.00000465
+ Iteration  3 RMS(Cart)=  0.00000189 RMS(Int)=  0.00000528
+ Iteration  4 RMS(Cart)=  0.00000107 RMS(Int)=  0.00000571
+ Iteration  5 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000597
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84832  -0.00030   0.00000  -0.00047  -0.00047   2.84785
+    R2        2.24597   0.00019   0.00000  -0.00031  -0.00031   2.24566
+    R3        2.51672   0.00029   0.00000  -0.00118  -0.00118   2.51554
+    R4        2.89976  -0.00008   0.00000   0.00202   0.00202   2.90177
+    R5        2.04512   0.00101   0.00000   0.00146   0.00146   2.04658
+    R6        2.04659  -0.00082   0.00000  -0.00356  -0.00356   2.04302
+    R7        2.05030  -0.00076   0.00000  -0.00247  -0.00247   2.04783
+    R8        2.04840  -0.00004   0.00000   0.00099   0.00099   2.04939
+    R9        2.04766   0.00049   0.00000   0.00074   0.00074   2.04840
+   R10        1.80010  -0.00012   0.00000   0.00023   0.00023   1.80033
+    A1        2.18049  -0.00055   0.00000   0.00176   0.00065   2.18114
+    A2        1.96679   0.00026   0.00000   0.00284   0.00173   1.96852
+    A3        2.12819   0.00096   0.00000   0.00553   0.00442   2.13262
+    A4        1.92608  -0.00166   0.00000   0.00508   0.00435   1.93043
+    A5        1.91676  -0.00250   0.00000  -0.00727  -0.00817   1.90858
+    A6        1.87097   0.00415   0.00000   0.00410   0.00337   1.87433
+    A7        1.86202   0.00688   0.00000   0.06019   0.06042   1.92244
+    A8        1.98773  -0.00646   0.00000  -0.06331  -0.06305   1.92468
+    A9        1.89999  -0.00053   0.00000   0.00160   0.00255   1.90254
+   A10        1.93962  -0.00238   0.00000   0.00013   0.00013   1.93975
+   A11        1.92154  -0.00040   0.00000  -0.00092  -0.00092   1.92062
+   A12        1.93154   0.00244   0.00000   0.00073   0.00073   1.93227
+   A13        1.88535   0.00098   0.00000   0.00174   0.00174   1.88709
+   A14        1.89305   0.00004   0.00000   0.00203   0.00202   1.89507
+   A15        1.89136  -0.00067   0.00000  -0.00374  -0.00374   1.88762
+   A16        1.88595  -0.00013   0.00000  -0.00023  -0.00023   1.88572
+    D1        1.43934  -0.00090   0.00000   0.08640   0.08640   1.52574
+    D2       -2.79587   0.00501   0.00000   0.15864   0.15851  -2.63736
+    D3       -0.73431   0.00540   0.00000   0.15895   0.15903  -0.57529
+    D4       -1.57080  -0.00666   0.00000   0.00000   0.00000  -1.57079
+    D5        0.47718  -0.00075   0.00000   0.07223   0.07211   0.54930
+    D6        2.53873  -0.00036   0.00000   0.07255   0.07263   2.61137
+    D7        3.05799   0.00258   0.00000   0.03129   0.03139   3.08938
+    D8        0.04337  -0.00285   0.00000  -0.05185  -0.05195  -0.00858
+    D9        1.05345   0.00038   0.00000   0.01795   0.01801   1.07146
+   D10       -3.14155  -0.00018   0.00000   0.01960   0.01966  -3.12189
+   D11       -1.05103   0.00028   0.00000   0.01482   0.01488  -1.03615
+   D12       -1.02807   0.00022   0.00000  -0.01183  -0.01236  -1.04043
+   D13        1.06012  -0.00034   0.00000  -0.01018  -0.01071   1.04941
+   D14       -3.13254   0.00012   0.00000  -0.01496  -0.01550   3.13515
+   D15       -3.12462   0.00006   0.00000  -0.01690  -0.01642  -3.14104
+   D16       -1.03643  -0.00050   0.00000  -0.01525  -0.01477  -1.05121
+   D17        1.05409  -0.00004   0.00000  -0.02004  -0.01956   1.03453
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004981     0.000450     NO
+ RMS     Force            0.001864     0.000300     NO
+ Maximum Displacement     0.121520     0.001800     NO
+ RMS     Displacement     0.036340     0.001200     NO
+ Predicted change in Energy=-1.411229D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026025    0.433199    0.476564
+      2          6           0       -1.466677    0.229312    0.513638
+      3          6           0       -2.146166    1.002380   -0.625915
+      4          8           0        0.604784    1.326428    1.005105
+      5          8           0        0.652116   -0.475090   -0.268436
+      6          1           0       -1.686702   -0.827829    0.430331
+      7          1           0       -1.818093    0.587719    1.471174
+      8          1           0       -1.804037    0.653561   -1.593180
+      9          1           0       -3.220946    0.865463   -0.578781
+     10          1           0       -1.937094    2.063104   -0.547550
+     11          1           0        1.579290   -0.256547   -0.282951
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507018   0.000000
+     3  C    2.501567   1.535552   0.000000
+     4  O    1.188350   2.395027   3.214492   0.000000
+     5  O    1.331166   2.365820   3.184508   2.206719   0.000000
+     6  H    2.127383   1.083004   2.162505   3.197201   2.466327
+     7  H    2.100928   1.081122   2.162720   2.575509   3.202771
+     8  H    2.771556   2.175427   1.083665   3.606418   3.010231
+     9  H    3.441427   2.162296   1.084490   4.166220   4.110232
+    10  H    2.749406   2.170300   1.083968   3.068317   3.636529
+    11  H    1.861517   3.185676   3.947347   2.261539   0.952692
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761929   0.000000
+     8  H    2.510554   3.065094   0.000000
+     9  H    2.497889   2.499490   1.755431   0.000000
+    10  H    3.062098   2.503231   1.760073   1.756017   0.000000
+    11  H    3.391436   3.915604   3.740575   4.938490   4.220871
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.593801   -0.124627    0.115322
+      2          6           0        0.797089   -0.013209    0.684630
+      3          6           0        1.837847    0.060625   -0.441998
+      4          8           0       -1.130629   -1.143820   -0.176633
+      5          8           0       -1.164597    1.060816   -0.086970
+      6          1           0        0.859761    0.869614    1.308805
+      7          1           0        0.967436   -0.888970    1.295244
+      8          1           0        1.680205    0.934591   -1.063015
+      9          1           0        2.836116    0.120524   -0.022485
+     10          1           0        1.787406   -0.822205   -1.068939
+     11          1           0       -2.015928    0.913738   -0.488499
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7457673           3.9267374           3.2165348
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9540306643 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999815   -0.018776    0.001321    0.003939 Ang=  -2.20 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523127.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844539613     A.U. after   12 cycles
+            NFock= 12  Conv=0.50D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000722515    0.002017101   -0.000972909
+      2        6           0.000594955   -0.001355365   -0.000896690
+      3        6          -0.000288815    0.000164773    0.000998328
+      4        8           0.000424926   -0.000428947    0.000719805
+      5        8           0.000059739   -0.000424980   -0.000187416
+      6        1          -0.000114192    0.000091795    0.000326604
+      7        1          -0.000428793    0.000370780    0.000500495
+      8        1           0.000196466   -0.000145490   -0.000417759
+      9        1           0.000374459   -0.000104525   -0.000024962
+     10        1           0.000128213   -0.000016580   -0.000163509
+     11        1          -0.000224440   -0.000168563    0.000118012
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002017101 RMS     0.000602110
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000924093 RMS     0.000324426
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.41D-03 R= 9.93D-01
+ TightC=F SS=  1.41D+00  RLast= 2.87D-01 DXNew= 2.7941D+00 8.5988D-01
+ Trust test= 9.93D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00280   0.02204   0.02341   0.05350   0.05736
+     Eigenvalues ---    0.06213   0.06626   0.10245   0.11884   0.15327
+     Eigenvalues ---    0.16724   0.17780   0.18779   0.22778   0.27585
+     Eigenvalues ---    0.30255   0.35318   0.39103   0.40889   0.42223
+     Eigenvalues ---    0.44598   0.46664   0.47534   0.53294   0.57462
+     Eigenvalues ---    1.081891000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.32443605D-05 EMin= 2.80080590D-03
+ Quartic linear search produced a step of  0.08828.
+ Iteration  1 RMS(Cart)=  0.00454593 RMS(Int)=  0.00005583
+ Iteration  2 RMS(Cart)=  0.00003505 RMS(Int)=  0.00004525
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004525
+ Iteration  1 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000048
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84785  -0.00032  -0.00004  -0.00087  -0.00091   2.84694
+    R2        2.24566   0.00020  -0.00003  -0.00018  -0.00021   2.24545
+    R3        2.51554   0.00037  -0.00010   0.00120   0.00109   2.51663
+    R4        2.90177  -0.00052   0.00018  -0.00103  -0.00086   2.90092
+    R5        2.04658  -0.00009   0.00013  -0.00072  -0.00059   2.04599
+    R6        2.04302   0.00071  -0.00031   0.00171   0.00139   2.04442
+    R7        2.04783   0.00048  -0.00022   0.00133   0.00111   2.04894
+    R8        2.04939  -0.00036   0.00009  -0.00062  -0.00053   2.04886
+    R9        2.04840  -0.00000   0.00007  -0.00019  -0.00012   2.04828
+   R10        1.80033  -0.00026   0.00002  -0.00042  -0.00040   1.79992
+    A1        2.18114   0.00078   0.00006   0.00309   0.00301   2.18416
+    A2        1.96852  -0.00092   0.00015  -0.00300  -0.00297   1.96555
+    A3        2.13262   0.00017   0.00039   0.00018   0.00044   2.13306
+    A4        1.93043  -0.00052   0.00038  -0.00102  -0.00071   1.92972
+    A5        1.90858   0.00024  -0.00072   0.00310   0.00230   1.91088
+    A6        1.87433   0.00026   0.00030  -0.00123  -0.00100   1.87334
+    A7        1.92244   0.00019   0.00533  -0.00209   0.00326   1.92570
+    A8        1.92468  -0.00002  -0.00557   0.00232  -0.00322   1.92146
+    A9        1.90254  -0.00013   0.00022  -0.00104  -0.00073   1.90181
+   A10        1.93975  -0.00008   0.00001  -0.00016  -0.00015   1.93960
+   A11        1.92062  -0.00010  -0.00008   0.00034   0.00025   1.92087
+   A12        1.93227   0.00013   0.00006   0.00006   0.00013   1.93240
+   A13        1.88709   0.00004   0.00015  -0.00065  -0.00050   1.88659
+   A14        1.89507  -0.00008   0.00018  -0.00100  -0.00082   1.89425
+   A15        1.88762   0.00010  -0.00033   0.00143   0.00110   1.88872
+   A16        1.88572   0.00004  -0.00002   0.00103   0.00101   1.88672
+    D1        1.52574   0.00040   0.00763   0.00679   0.01442   1.54016
+    D2       -2.63736   0.00046   0.01399   0.00556   0.01955  -2.61781
+    D3       -0.57529   0.00057   0.01404   0.00532   0.01937  -0.55592
+    D4       -1.57079  -0.00022   0.00000   0.00000   0.00000  -1.57079
+    D5        0.54930  -0.00017   0.00637  -0.00123   0.00513   0.55442
+    D6        2.61137  -0.00005   0.00641  -0.00147   0.00495   2.61631
+    D7        3.08938   0.00045   0.00277   0.01095   0.01372   3.10310
+    D8       -0.00858  -0.00018  -0.00459   0.00428  -0.00030  -0.00889
+    D9        1.07146   0.00004   0.00159   0.00390   0.00550   1.07696
+   D10       -3.12189  -0.00003   0.00174   0.00320   0.00494  -3.11694
+   D11       -1.03615   0.00011   0.00131   0.00523   0.00655  -1.02960
+   D12       -1.04043  -0.00004  -0.00109   0.00206   0.00092  -1.03951
+   D13        1.04941  -0.00011  -0.00095   0.00136   0.00037   1.04978
+   D14        3.13515   0.00003  -0.00137   0.00339   0.00198   3.13712
+   D15       -3.14104   0.00002  -0.00145   0.00321   0.00180  -3.13924
+   D16       -1.05121  -0.00005  -0.00130   0.00251   0.00125  -1.04996
+   D17        1.03453   0.00009  -0.00173   0.00454   0.00285   1.03738
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000926     0.000450     NO
+ RMS     Force            0.000324     0.000300     NO
+ Maximum Displacement     0.016815     0.001800     NO
+ RMS     Displacement     0.004542     0.001200     NO
+ Predicted change in Energy=-2.066058D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025765    0.437255    0.474232
+      2          6           0       -1.465814    0.228861    0.511827
+      3          6           0       -2.147110    1.001651   -0.626225
+      4          8           0        0.606554    1.322268    1.014003
+      5          8           0        0.650993   -0.470169   -0.273573
+      6          1           0       -1.684863   -0.828465    0.432484
+      7          1           0       -1.817708    0.589977    1.469003
+      8          1           0       -1.807886    0.651140   -1.594561
+      9          1           0       -3.221666    0.866102   -0.576565
+     10          1           0       -1.935482    2.061968   -0.550146
+     11          1           0        1.579716   -0.258888   -0.280479
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506535   0.000000
+     3  C    2.500186   1.535099   0.000000
+     4  O    1.188241   2.396337   3.221150   0.000000
+     5  O    1.331744   2.363550   3.181194   2.207410   0.000000
+     6  H    2.128388   1.082690   2.164223   3.195999   2.466397
+     7  H    2.100305   1.081859   2.160546   2.572999   3.202337
+     8  H    2.772711   2.175363   1.084253   3.617256   3.008060
+     9  H    3.440042   2.161872   1.084210   4.170523   4.107908
+    10  H    2.745092   2.169943   1.083903   3.075006   3.630159
+    11  H    1.862517   3.184479   3.949396   2.263356   0.952479
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761816   0.000000
+     8  H    2.512624   3.064190   0.000000
+     9  H    2.500301   2.496335   1.755363   0.000000
+    10  H    3.063164   2.501517   1.759977   1.756435   0.000000
+    11  H    3.389721   3.914556   3.745773   4.940298   4.220866
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.592712   -0.125391    0.110181
+      2          6           0        0.796427   -0.019674    0.683561
+      3          6           0        1.838988    0.060945   -0.440315
+      4          8           0       -1.138072   -1.140866   -0.178454
+      5          8           0       -1.158661    1.064414   -0.083740
+      6          1           0        0.859410    0.854937    1.318623
+      7          1           0        0.965250   -0.903364    1.284402
+      8          1           0        1.686608    0.942908   -1.052301
+      9          1           0        2.836717    0.111691   -0.019041
+     10          1           0        1.784360   -0.814171   -1.077523
+     11          1           0       -2.014702    0.924339   -0.477170
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7497467           3.9263991           3.2141449
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9485690840 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999995   -0.002803    0.000076    0.001429 Ang=  -0.36 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523141.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844560895     A.U. after   11 cycles
+            NFock= 11  Conv=0.55D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000049436   -0.000333858    0.000452186
+      2        6          -0.000014854    0.000488386   -0.000186309
+      3        6          -0.000191121   -0.000362317    0.000098356
+      4        8           0.000095091   -0.000001573    0.000003960
+      5        8          -0.000075088    0.000117196   -0.000375217
+      6        1           0.000078863   -0.000032687   -0.000000908
+      7        1          -0.000152008    0.000057252    0.000194508
+      8        1           0.000059425   -0.000008927   -0.000101055
+      9        1           0.000167775   -0.000003002   -0.000027399
+     10        1           0.000026920    0.000041934   -0.000059919
+     11        1          -0.000044440    0.000037596    0.000001796
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000488386 RMS     0.000179412
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000414550 RMS     0.000122928
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.13D-05 DEPred=-2.07D-05 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.71D-02 DXNew= 2.7941D+00 1.1129D-01
+ Trust test= 1.03D+00 RLast= 3.71D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00282   0.02302   0.02370   0.05298   0.05653
+     Eigenvalues ---    0.06213   0.06586   0.10257   0.11834   0.15320
+     Eigenvalues ---    0.16833   0.17781   0.18671   0.22951   0.26916
+     Eigenvalues ---    0.30265   0.35134   0.38812   0.40962   0.41960
+     Eigenvalues ---    0.44587   0.46193   0.47172   0.53289   0.57325
+     Eigenvalues ---    1.081021000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.18117652D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.96430    0.03570
+ Iteration  1 RMS(Cart)=  0.00123238 RMS(Int)=  0.00000107
+ Iteration  2 RMS(Cart)=  0.00000106 RMS(Int)=  0.00000032
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000032
+ Iteration  1 RMS(Cart)=  0.00000046 RMS(Int)=  0.00000033
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84694  -0.00000   0.00003  -0.00001   0.00002   2.84696
+    R2        2.24545   0.00005   0.00001  -0.00004  -0.00003   2.24542
+    R3        2.51663   0.00005  -0.00004   0.00024   0.00020   2.51683
+    R4        2.90092  -0.00013   0.00003  -0.00045  -0.00042   2.90049
+    R5        2.04599   0.00002   0.00002   0.00001   0.00003   2.04602
+    R6        2.04442   0.00024  -0.00005   0.00055   0.00050   2.04492
+    R7        2.04894   0.00011  -0.00004   0.00030   0.00027   2.04921
+    R8        2.04886  -0.00017   0.00002  -0.00039  -0.00037   2.04849
+    R9        2.04828   0.00004   0.00000   0.00007   0.00008   2.04836
+   R10        1.79992  -0.00004   0.00001  -0.00003  -0.00002   1.79990
+    A1        2.18416   0.00020  -0.00011   0.00096   0.00085   2.18501
+    A2        1.96555  -0.00021   0.00011  -0.00093  -0.00082   1.96473
+    A3        2.13306   0.00001  -0.00002  -0.00001  -0.00002   2.13304
+    A4        1.92972   0.00005   0.00003   0.00037   0.00039   1.93012
+    A5        1.91088  -0.00010  -0.00008  -0.00098  -0.00107   1.90981
+    A6        1.87334   0.00006   0.00004   0.00081   0.00085   1.87418
+    A7        1.92570  -0.00013  -0.00012   0.00040   0.00029   1.92599
+    A8        1.92146   0.00011   0.00012  -0.00032  -0.00021   1.92125
+    A9        1.90181   0.00000   0.00003  -0.00028  -0.00025   1.90156
+   A10        1.93960  -0.00002   0.00001  -0.00009  -0.00009   1.93952
+   A11        1.92087   0.00000  -0.00001   0.00017   0.00016   1.92103
+   A12        1.93240   0.00006  -0.00000   0.00031   0.00031   1.93270
+   A13        1.88659  -0.00000   0.00002  -0.00010  -0.00008   1.88651
+   A14        1.89425  -0.00005   0.00003  -0.00056  -0.00053   1.89371
+   A15        1.88872  -0.00000  -0.00004   0.00026   0.00023   1.88894
+   A16        1.88672  -0.00007  -0.00004  -0.00021  -0.00024   1.88648
+    D1        1.54016   0.00017  -0.00051   0.00079   0.00028   1.54044
+    D2       -2.61781  -0.00002  -0.00070   0.00088   0.00019  -2.61762
+    D3       -0.55592  -0.00003  -0.00069   0.00047  -0.00022  -0.55614
+    D4       -1.57079   0.00041  -0.00000   0.00000  -0.00000  -1.57079
+    D5        0.55442   0.00022  -0.00018   0.00009  -0.00009   0.55433
+    D6        2.61631   0.00021  -0.00018  -0.00032  -0.00049   2.61582
+    D7        3.10310  -0.00014  -0.00049  -0.00036  -0.00085   3.10225
+    D8       -0.00889   0.00009   0.00001  -0.00114  -0.00113  -0.01002
+    D9        1.07696  -0.00013  -0.00020  -0.00207  -0.00226   1.07469
+   D10       -3.11694  -0.00014  -0.00018  -0.00214  -0.00232  -3.11926
+   D11       -1.02960  -0.00010  -0.00023  -0.00150  -0.00174  -1.03134
+   D12       -1.03951   0.00005  -0.00003  -0.00134  -0.00137  -1.04088
+   D13        1.04978   0.00004  -0.00001  -0.00141  -0.00143   1.04835
+   D14        3.13712   0.00008  -0.00007  -0.00078  -0.00085   3.13627
+   D15       -3.13924   0.00005  -0.00006  -0.00104  -0.00111  -3.14035
+   D16       -1.04996   0.00004  -0.00004  -0.00111  -0.00116  -1.05112
+   D17        1.03738   0.00008  -0.00010  -0.00048  -0.00058   1.03680
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000241     0.000450     YES
+ RMS     Force            0.000078     0.000300     YES
+ Maximum Displacement     0.003266     0.001800     NO
+ RMS     Displacement     0.001232     0.001200     NO
+ Predicted change in Energy=-5.895393D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025928    0.437552    0.474423
+      2          6           0       -1.465705    0.229464    0.511963
+      3          6           0       -2.147194    1.001715   -0.626037
+      4          8           0        0.607744    1.322095    1.013820
+      5          8           0        0.650129   -0.470778   -0.273332
+      6          1           0       -1.683834   -0.828082    0.432781
+      7          1           0       -1.818477    0.590348    1.469203
+      8          1           0       -1.806391    0.652310   -1.594375
+      9          1           0       -3.221381    0.864374   -0.577619
+     10          1           0       -1.937195    2.062375   -0.549648
+     11          1           0        1.578876   -0.259672   -0.281179
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506545   0.000000
+     3  C    2.500349   1.534875   0.000000
+     4  O    1.188224   2.396851   3.222026   0.000000
+     5  O    1.331851   2.363003   3.180826   2.207476   0.000000
+     6  H    2.127639   1.082707   2.164245   3.195652   2.464476
+     7  H    2.101134   1.082124   2.160395   2.574758   3.202567
+     8  H    2.771901   2.175207   1.084393   3.616536   3.006821
+     9  H    3.440055   2.161642   1.084013   4.171855   4.106557
+    10  H    2.746383   2.169996   1.083944   3.077200   3.631455
+    11  H    1.862446   3.183992   3.948875   2.263207   0.952469
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761887   0.000000
+     8  H    2.513154   3.064228   0.000000
+     9  H    2.499873   2.496539   1.755266   0.000000
+    10  H    3.063348   2.501343   1.759786   1.756451   0.000000
+    11  H    3.387934   3.915147   3.743825   4.939010   4.222171
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.592790   -0.125601    0.110067
+      2          6           0        0.796426   -0.019966    0.683302
+      3          6           0        1.839173    0.060434   -0.440112
+      4          8           0       -1.139194   -1.140530   -0.178443
+      5          8           0       -1.157780    1.064827   -0.083568
+      6          1           0        0.858486    0.855022    1.317966
+      7          1           0        0.965907   -0.903277    1.284990
+      8          1           0        1.685585    0.941303   -1.053616
+      9          1           0        2.836530    0.113460   -0.018744
+     10          1           0        1.786056   -0.815464   -1.076442
+     11          1           0       -2.013630    0.925376   -0.477612
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7502867           3.9261645           3.2137895
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9467395174 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.80D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000060    0.000015    0.000167 Ang=   0.02 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523127.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844561584     A.U. after    9 cycles
+            NFock=  9  Conv=0.39D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000050584   -0.000406509    0.000417762
+      2        6          -0.000059986    0.000479016    0.000109843
+      3        6          -0.000007172   -0.000320579   -0.000157829
+      4        8           0.000031972    0.000007511   -0.000007518
+      5        8          -0.000039704    0.000226866   -0.000357772
+      6        1           0.000004268   -0.000005935   -0.000021841
+      7        1          -0.000018152    0.000010354    0.000055368
+      8        1           0.000011572   -0.000005812   -0.000026348
+      9        1           0.000034564   -0.000002988   -0.000003842
+     10        1           0.000010504    0.000015876   -0.000011928
+     11        1          -0.000018451    0.000002200    0.000004105
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000479016 RMS     0.000165543
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000437118 RMS     0.000103027
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -6.89D-07 DEPred=-5.90D-07 R= 1.17D+00
+ Trust test= 1.17D+00 RLast= 5.32D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00286   0.02305   0.02371   0.05231   0.05561
+     Eigenvalues ---    0.06193   0.06528   0.10247   0.12105   0.15283
+     Eigenvalues ---    0.16657   0.17779   0.18481   0.22222   0.25746
+     Eigenvalues ---    0.30227   0.34661   0.38131   0.40783   0.41404
+     Eigenvalues ---    0.44502   0.45444   0.47046   0.53287   0.57100
+     Eigenvalues ---    1.079181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-7.93418526D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98985   -0.00284    0.01298
+ Iteration  1 RMS(Cart)=  0.00021247 RMS(Int)=  0.00000014
+ Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000022
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84696  -0.00000   0.00001  -0.00001   0.00000   2.84696
+    R2        2.24542   0.00002   0.00000  -0.00001  -0.00000   2.24542
+    R3        2.51683   0.00002  -0.00002   0.00010   0.00008   2.51691
+    R4        2.90049  -0.00003   0.00002  -0.00013  -0.00011   2.90038
+    R5        2.04602   0.00001   0.00001   0.00001   0.00002   2.04603
+    R6        2.04492   0.00006  -0.00002   0.00018   0.00015   2.04507
+    R7        2.04921   0.00003  -0.00002   0.00011   0.00009   2.04930
+    R8        2.04849  -0.00003   0.00001  -0.00011  -0.00010   2.04839
+    R9        2.04836   0.00002   0.00000   0.00004   0.00004   2.04840
+   R10        1.79990  -0.00002   0.00001  -0.00003  -0.00003   1.79988
+    A1        2.18501   0.00006  -0.00005   0.00033   0.00028   2.18529
+    A2        1.96473  -0.00006   0.00005  -0.00029  -0.00024   1.96449
+    A3        2.13304  -0.00001  -0.00001  -0.00004  -0.00004   2.13300
+    A4        1.93012   0.00000   0.00001   0.00002   0.00002   1.93014
+    A5        1.90981   0.00000  -0.00002  -0.00016  -0.00017   1.90964
+    A6        1.87418  -0.00000   0.00000   0.00014   0.00014   1.87433
+    A7        1.92599  -0.00018  -0.00005  -0.00013  -0.00018   1.92581
+    A8        1.92125   0.00018   0.00004   0.00013   0.00017   1.92142
+    A9        1.90156   0.00000   0.00001   0.00001   0.00002   1.90158
+   A10        1.93952  -0.00000   0.00000  -0.00009  -0.00008   1.93943
+   A11        1.92103  -0.00000  -0.00000   0.00002   0.00002   1.92104
+   A12        1.93270   0.00001  -0.00000   0.00013   0.00013   1.93283
+   A13        1.88651   0.00000   0.00001  -0.00004  -0.00003   1.88647
+   A14        1.89371  -0.00001   0.00002  -0.00014  -0.00012   1.89359
+   A15        1.88894   0.00000  -0.00002   0.00011   0.00010   1.88904
+   A16        1.88648  -0.00001  -0.00001  -0.00004  -0.00005   1.88642
+    D1        1.54044   0.00018  -0.00019   0.00011  -0.00008   1.54036
+    D2       -2.61762  -0.00004  -0.00026  -0.00015  -0.00040  -2.61803
+    D3       -0.55614  -0.00004  -0.00025  -0.00014  -0.00039  -0.55653
+    D4       -1.57079   0.00044   0.00000   0.00000  -0.00000  -1.57080
+    D5        0.55433   0.00021  -0.00007  -0.00026  -0.00032   0.55401
+    D6        2.61582   0.00022  -0.00006  -0.00025  -0.00031   2.61551
+    D7        3.10225  -0.00012  -0.00017   0.00010  -0.00006   3.10218
+    D8       -0.01002   0.00012   0.00002  -0.00001   0.00001  -0.01001
+    D9        1.07469  -0.00008  -0.00005  -0.00004  -0.00009   1.07461
+   D10       -3.11926  -0.00008  -0.00004  -0.00013  -0.00017  -3.11943
+   D11       -1.03134  -0.00007  -0.00007   0.00011   0.00004  -1.03130
+   D12       -1.04088   0.00004   0.00000   0.00023   0.00024  -1.04065
+   D13        1.04835   0.00004   0.00001   0.00014   0.00015   1.04850
+   D14        3.13627   0.00005  -0.00002   0.00038   0.00036   3.13664
+   D15       -3.14035   0.00003  -0.00001   0.00022   0.00021  -3.14014
+   D16       -1.05112   0.00003  -0.00000   0.00013   0.00013  -1.05099
+   D17        1.03680   0.00004  -0.00003   0.00037   0.00034   1.03714
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000058     0.000450     YES
+ RMS     Force            0.000019     0.000300     YES
+ Maximum Displacement     0.000473     0.001800     YES
+ RMS     Displacement     0.000212     0.001200     YES
+ Predicted change in Energy=-3.893711D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5065         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1882         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3319         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5349         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0827         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0821         -DE/DX =    0.0001              !
+ ! R7    R(3,8)                  1.0844         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0839         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.1918         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              112.5707         -DE/DX =   -0.0001              !
+ ! A3    A(4,1,5)              122.2139         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              110.5875         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              109.4243         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.3827         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.3509         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              110.0796         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              108.9511         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.1261         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0668         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.7357         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.089          -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.5018         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.2285         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0873         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             88.2606         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)           -149.9786         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -31.8643         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -89.9999         -DE/DX =    0.0004              !
+ ! D5    D(5,1,2,6)             31.7608         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)            149.8752         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           177.7457         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.5742         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.5754         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)           -178.7203         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -59.0913         -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -59.6381         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.0662         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.6952         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.9288         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -60.2245         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.4045         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02822529 RMS(Int)=  0.02004802
+ Iteration  2 RMS(Cart)=  0.00066379 RMS(Int)=  0.02004254
+ Iteration  3 RMS(Cart)=  0.00000201 RMS(Int)=  0.02004254
+ Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.02004254
+ Iteration  1 RMS(Cart)=  0.01609382 RMS(Int)=  0.01136536
+ Iteration  2 RMS(Cart)=  0.00916444 RMS(Int)=  0.01267979
+ Iteration  3 RMS(Cart)=  0.00520868 RMS(Int)=  0.01438486
+ Iteration  4 RMS(Cart)=  0.00295747 RMS(Int)=  0.01556230
+ Iteration  5 RMS(Cart)=  0.00167834 RMS(Int)=  0.01628214
+ Iteration  6 RMS(Cart)=  0.00095217 RMS(Int)=  0.01670478
+ Iteration  7 RMS(Cart)=  0.00054010 RMS(Int)=  0.01694871
+ Iteration  8 RMS(Cart)=  0.00030634 RMS(Int)=  0.01708836
+ Iteration  9 RMS(Cart)=  0.00017374 RMS(Int)=  0.01716796
+ Iteration 10 RMS(Cart)=  0.00009853 RMS(Int)=  0.01721323
+ Iteration 11 RMS(Cart)=  0.00005588 RMS(Int)=  0.01723895
+ Iteration 12 RMS(Cart)=  0.00003169 RMS(Int)=  0.01725355
+ Iteration 13 RMS(Cart)=  0.00001797 RMS(Int)=  0.01726183
+ Iteration 14 RMS(Cart)=  0.00001019 RMS(Int)=  0.01726653
+ Iteration 15 RMS(Cart)=  0.00000578 RMS(Int)=  0.01726919
+ Iteration 16 RMS(Cart)=  0.00000328 RMS(Int)=  0.01727070
+ Iteration 17 RMS(Cart)=  0.00000186 RMS(Int)=  0.01727156
+ Iteration 18 RMS(Cart)=  0.00000105 RMS(Int)=  0.01727205
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.01727232
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019839    0.419317    0.523478
+      2          6           0       -1.477190    0.252363    0.553040
+      3          6           0       -2.121080    0.981680   -0.634254
+      4          8           0        0.625132    1.277036    1.080209
+      5          8           0        0.606541   -0.412914   -0.336095
+      6          1           0       -1.727512   -0.795114    0.440785
+      7          1           0       -1.819704    0.594727    1.520866
+      8          1           0       -1.755893    0.590751   -1.577697
+      9          1           0       -3.197149    0.853050   -0.610559
+     10          1           0       -1.905550    2.043352   -0.595428
+     11          1           0        1.535064   -0.202547   -0.364344
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506600   0.000000
+     3  C    2.498026   1.534981   0.000000
+     4  O    1.188281   2.397419   3.250892   0.000000
+     5  O    1.332551   2.361162   3.077940   2.205038   0.000000
+     6  H    2.129534   1.082806   2.113670   3.199625   2.489463
+     7  H    2.099874   1.082228   2.210227   2.576227   3.217190
+     8  H    2.756366   2.175367   1.084561   3.633832   2.851318
+     9  H    3.438485   2.161723   1.083988   4.200987   4.018216
+    10  H    2.756186   2.170279   1.084024   3.130391   3.522939
+    11  H    1.863022   3.181542   3.852615   2.259177   0.952474
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762592   0.000000
+     8  H    2.448611   3.099223   0.000000
+     9  H    2.445731   2.550893   1.755385   0.000000
+    10  H    3.026933   2.566045   1.759915   1.756495   0.000000
+    11  H    3.412297   3.929902   3.596102   4.854766   4.115251
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.605914   -0.134635    0.134959
+      2          6           0        0.799586   -0.173332    0.676177
+      3          6           0        1.813127    0.091460   -0.445780
+      4          8           0       -1.215171   -1.075877   -0.258589
+      5          8           0       -1.058977    1.109819   -0.012560
+      6          1           0        0.931105    0.620469    1.400782
+      7          1           0        0.927146   -1.127126    1.171375
+      8          1           0        1.651306    1.064315   -0.897045
+      9          1           0        2.821657    0.067991   -0.049109
+     10          1           0        1.735431   -0.663751   -1.219554
+     11          1           0       -1.914258    1.065614   -0.429390
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.6742271           3.9843095           3.2574504
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.2708610207 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.83D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.998408   -0.052941   -0.003462    0.019163 Ang=  -6.47 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523155.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843294430     A.U. after   12 cycles
+            NFock= 12  Conv=0.79D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001390121    0.009962577   -0.013198289
+      2        6           0.001940183   -0.011372874   -0.001934052
+      3        6          -0.000110866    0.007013365    0.003783516
+      4        8           0.000303456   -0.003600280    0.005710467
+      5        8           0.000622465   -0.003543032    0.003187437
+      6        1           0.002457945   -0.002287360    0.005093202
+      7        1          -0.003571549    0.003567271   -0.003389771
+      8        1           0.000525135   -0.000526758    0.001460416
+      9        1           0.000054221    0.000026546    0.000357840
+     10        1          -0.000677630    0.000679173   -0.001073273
+     11        1          -0.000153240    0.000081373    0.000002505
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013198289 RMS     0.004347107
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006783352 RMS     0.002378673
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00286   0.02297   0.02367   0.05191   0.05620
+     Eigenvalues ---    0.06185   0.06537   0.10235   0.12135   0.15287
+     Eigenvalues ---    0.16644   0.17766   0.18509   0.22206   0.25685
+     Eigenvalues ---    0.30186   0.34659   0.38127   0.40745   0.41383
+     Eigenvalues ---    0.44502   0.45406   0.47046   0.53272   0.57100
+     Eigenvalues ---    1.079181000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.54965689D-03 EMin= 2.86388607D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03654908 RMS(Int)=  0.00142645
+ Iteration  2 RMS(Cart)=  0.00142482 RMS(Int)=  0.00043237
+ Iteration  3 RMS(Cart)=  0.00000123 RMS(Int)=  0.00043237
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043237
+ Iteration  1 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000010
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84706  -0.00021   0.00000  -0.00096  -0.00096   2.84610
+    R2        2.24553   0.00023   0.00000  -0.00034  -0.00034   2.24519
+    R3        2.51816   0.00031   0.00000   0.00040   0.00040   2.51856
+    R4        2.90069   0.00000   0.00000   0.00020   0.00020   2.90090
+    R5        2.04621   0.00112   0.00000   0.00180   0.00180   2.04801
+    R6        2.04511  -0.00077   0.00000  -0.00081  -0.00081   2.04431
+    R7        2.04952  -0.00090   0.00000  -0.00114  -0.00114   2.04838
+    R8        2.04844  -0.00005   0.00000  -0.00062  -0.00062   2.04782
+    R9        2.04851   0.00049   0.00000   0.00134   0.00134   2.04985
+   R10        1.79992  -0.00013   0.00000  -0.00043  -0.00043   1.79948
+    A1        2.18578  -0.00061   0.00000   0.00664   0.00541   2.19119
+    A2        1.96161   0.00047   0.00000  -0.00081  -0.00203   1.95958
+    A3        2.12792   0.00083   0.00000   0.00493   0.00370   2.13162
+    A4        1.92728  -0.00100   0.00000   0.00725   0.00663   1.93391
+    A5        1.91227  -0.00253   0.00000  -0.00787  -0.00875   1.90352
+    A6        1.87231   0.00374   0.00000   0.00385   0.00330   1.87561
+    A7        1.85716   0.00666   0.00000   0.05677   0.05694   1.91410
+    A8        1.99178  -0.00645   0.00000  -0.05944  -0.05916   1.93262
+    A9        1.90242  -0.00052   0.00000   0.00008   0.00091   1.90332
+   A10        1.93943  -0.00230   0.00000  -0.00124  -0.00124   1.93819
+   A11        1.92104  -0.00043   0.00000  -0.00131  -0.00131   1.91973
+   A12        1.93288   0.00242   0.00000   0.00293   0.00293   1.93582
+   A13        1.88651   0.00098   0.00000   0.00163   0.00163   1.88814
+   A14        1.89360   0.00000   0.00000  -0.00007  -0.00007   1.89353
+   A15        1.88894  -0.00067   0.00000  -0.00198  -0.00198   1.88697
+   A16        1.88642  -0.00015   0.00000  -0.00052  -0.00052   1.88590
+    D1        1.61231  -0.00087   0.00000   0.09063   0.09068   1.70299
+    D2       -2.63081   0.00515   0.00000   0.15933   0.15924  -2.47156
+    D3       -0.56802   0.00528   0.00000   0.15734   0.15744  -0.41058
+    D4       -1.39627  -0.00678   0.00000   0.00000   0.00000  -1.39626
+    D5        0.64380  -0.00076   0.00000   0.06870   0.06856   0.71236
+    D6        2.70658  -0.00063   0.00000   0.06671   0.06677   2.77335
+    D7        3.05287   0.00272   0.00000   0.04201   0.04198   3.09485
+    D8        0.03925  -0.00285   0.00000  -0.04535  -0.04531  -0.00606
+    D9        1.04671   0.00048   0.00000   0.02395   0.02404   1.07076
+   D10        3.13590  -0.00005   0.00000   0.02433   0.02443  -3.12285
+   D11       -1.05924   0.00038   0.00000   0.02290   0.02299  -1.03625
+   D12       -1.02721   0.00013   0.00000  -0.00389  -0.00438  -1.03160
+   D13        1.06198  -0.00040   0.00000  -0.00350  -0.00400   1.05798
+   D14       -3.13317   0.00003   0.00000  -0.00494  -0.00543  -3.13860
+   D15       -3.12589   0.00007   0.00000  -0.00738  -0.00698  -3.13288
+   D16       -1.03670  -0.00046   0.00000  -0.00699  -0.00660  -1.04330
+   D17        1.05134  -0.00003   0.00000  -0.00843  -0.00803   1.04330
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004847     0.000450     NO
+ RMS     Force            0.001806     0.000300     NO
+ Maximum Displacement     0.115339     0.001800     NO
+ RMS     Displacement     0.036322     0.001200     NO
+ Predicted change in Energy=-1.377004D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.022945    0.426591    0.509330
+      2          6           0       -1.472109    0.246643    0.536625
+      3          6           0       -2.131192    0.980591   -0.639565
+      4          8           0        0.634094    1.225820    1.141244
+      5          8           0        0.614539   -0.392123   -0.360145
+      6          1           0       -1.702407   -0.810947    0.481834
+      7          1           0       -1.828974    0.637343    1.480179
+      8          1           0       -1.783706    0.587140   -1.587939
+      9          1           0       -3.207072    0.858312   -0.596546
+     10          1           0       -1.910788    2.042167   -0.606010
+     11          1           0        1.547169   -0.199837   -0.359007
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506092   0.000000
+     3  C    2.503434   1.535088   0.000000
+     4  O    1.188102   2.400092   3.298215   0.000000
+     5  O    1.332765   2.359305   3.082443   2.207326   0.000000
+     6  H    2.123463   1.083760   2.156618   3.168987   2.500516
+     7  H    2.101564   1.081801   2.168519   2.554973   3.227592
+     8  H    2.772778   2.174121   1.083957   3.701636   2.866708
+     9  H    3.441272   2.160628   1.083661   4.231966   4.027926
+    10  H    2.755611   2.173007   1.084733   3.193078   3.516176
+    11  H    1.862708   3.180808   3.873301   2.262069   0.952246
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.763592   0.000000
+     8  H    2.499043   3.068863   0.000000
+     9  H    2.492659   2.502153   1.755666   0.000000
+    10  H    3.060569   2.516428   1.759954   1.755549   0.000000
+    11  H    3.411775   3.934695   3.636528   4.876362   4.128566
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602582   -0.132991    0.103064
+      2          6           0        0.794998   -0.204074    0.659868
+      3          6           0        1.832234    0.101396   -0.429777
+      4          8           0       -1.249630   -1.061094   -0.259616
+      5          8           0       -1.044147    1.120665    0.004941
+      6          1           0        0.891496    0.513058    1.466680
+      7          1           0        0.936813   -1.201168    1.054818
+      8          1           0        1.700299    1.102808   -0.823134
+      9          1           0        2.832714    0.028185   -0.019899
+     10          1           0        1.751338   -0.603834   -1.249992
+     11          1           0       -1.910341    1.098400   -0.390010
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7512916           3.9500774           3.2173148
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0496190133 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999863   -0.015698    0.001376    0.005049 Ang=  -1.90 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523154.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844714140     A.U. after   12 cycles
+            NFock= 12  Conv=0.51D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000092410    0.001132255   -0.001587358
+      2        6           0.000148886   -0.000629150   -0.000164232
+      3        6           0.000271889    0.000400830    0.000216286
+      4        8          -0.000179139   -0.000712838    0.000733407
+      5        8          -0.000086004   -0.000145327    0.000323890
+      6        1           0.000195123    0.000076505    0.000712903
+      7        1          -0.000275339    0.000118757   -0.000319118
+      8        1          -0.000022703    0.000022953    0.000096532
+      9        1          -0.000221617    0.000016489   -0.000011430
+     10        1          -0.000078758   -0.000215843    0.000004423
+     11        1           0.000155252   -0.000064631   -0.000005303
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001587358 RMS     0.000448331
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000745156 RMS     0.000235545
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.38D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 2.83D-01 DXNew= 2.7941D+00 8.4968D-01
+ Trust test= 1.03D+00 RLast= 2.83D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00287   0.02248   0.02356   0.05177   0.05571
+     Eigenvalues ---    0.06189   0.06531   0.10263   0.12044   0.15288
+     Eigenvalues ---    0.16652   0.17779   0.18534   0.22157   0.25711
+     Eigenvalues ---    0.30228   0.34663   0.38129   0.40794   0.41404
+     Eigenvalues ---    0.44502   0.45457   0.47044   0.53283   0.57100
+     Eigenvalues ---    1.079261000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.59139645D-06 EMin= 2.86524434D-03
+ Quartic linear search produced a step of  0.13708.
+ Iteration  1 RMS(Cart)=  0.00616222 RMS(Int)=  0.00008208
+ Iteration  2 RMS(Cart)=  0.00004379 RMS(Int)=  0.00007094
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007094
+ Iteration  1 RMS(Cart)=  0.00000109 RMS(Int)=  0.00000078
+ Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000087
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84610   0.00002  -0.00013   0.00014   0.00001   2.84611
+    R2        2.24519  -0.00018  -0.00005  -0.00015  -0.00020   2.24499
+    R3        2.51856  -0.00005   0.00006  -0.00045  -0.00040   2.51816
+    R4        2.90090  -0.00011   0.00003  -0.00065  -0.00063   2.90027
+    R5        2.04801  -0.00015   0.00025  -0.00074  -0.00050   2.04751
+    R6        2.04431  -0.00014  -0.00011  -0.00004  -0.00015   2.04416
+    R7        2.04838  -0.00010  -0.00016  -0.00010  -0.00025   2.04813
+    R8        2.04782   0.00022  -0.00008   0.00061   0.00053   2.04835
+    R9        2.04985  -0.00023   0.00018  -0.00048  -0.00029   2.04955
+   R10        1.79948   0.00014  -0.00006   0.00027   0.00021   1.79970
+    A1        2.19119  -0.00032   0.00074  -0.00111  -0.00058   2.19061
+    A2        1.95958   0.00018  -0.00028   0.00071   0.00022   1.95980
+    A3        2.13162   0.00017   0.00051   0.00056   0.00086   2.13249
+    A4        1.93391   0.00009   0.00091   0.00186   0.00267   1.93659
+    A5        1.90352  -0.00026  -0.00120   0.00072  -0.00063   1.90290
+    A6        1.87561   0.00021   0.00045  -0.00138  -0.00101   1.87461
+    A7        1.91410   0.00050   0.00780  -0.00071   0.00711   1.92121
+    A8        1.93262  -0.00041  -0.00811   0.00213  -0.00593   1.92669
+    A9        1.90332  -0.00014   0.00012  -0.00271  -0.00246   1.90087
+   A10        1.93819  -0.00003  -0.00017   0.00169   0.00152   1.93971
+   A11        1.91973   0.00006  -0.00018   0.00057   0.00039   1.92012
+   A12        1.93582   0.00001   0.00040  -0.00165  -0.00125   1.93457
+   A13        1.88814  -0.00001   0.00022  -0.00013   0.00010   1.88824
+   A14        1.89353   0.00002  -0.00001  -0.00009  -0.00010   1.89343
+   A15        1.88697  -0.00004  -0.00027  -0.00042  -0.00069   1.88628
+   A16        1.88590   0.00013  -0.00007   0.00090   0.00083   1.88673
+    D1        1.70299   0.00024   0.01243   0.00444   0.01688   1.71987
+    D2       -2.47156   0.00075   0.02183   0.00520   0.02701  -2.44455
+    D3       -0.41058   0.00056   0.02158   0.00160   0.02319  -0.38739
+    D4       -1.39626  -0.00047   0.00000   0.00000   0.00000  -1.39626
+    D5        0.71236   0.00003   0.00940   0.00076   0.01013   0.72250
+    D6        2.77335  -0.00016   0.00915  -0.00285   0.00631   2.77966
+    D7        3.09485   0.00039   0.00575   0.00483   0.01059   3.10544
+    D8       -0.00606  -0.00029  -0.00621   0.00061  -0.00561  -0.01167
+    D9        1.07076  -0.00001   0.00330  -0.00160   0.00172   1.07248
+   D10       -3.12285   0.00000   0.00335  -0.00031   0.00306  -3.11979
+   D11       -1.03625  -0.00001   0.00315  -0.00151   0.00167  -1.03458
+   D12       -1.03160  -0.00006  -0.00060  -0.00322  -0.00390  -1.03549
+   D13        1.05798  -0.00005  -0.00055  -0.00193  -0.00255   1.05543
+   D14       -3.13860  -0.00006  -0.00074  -0.00313  -0.00395   3.14063
+   D15       -3.13288   0.00005  -0.00096  -0.00075  -0.00165  -3.13453
+   D16       -1.04330   0.00006  -0.00090   0.00054  -0.00030  -1.04360
+   D17        1.04330   0.00005  -0.00110  -0.00066  -0.00170   1.04160
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000711     0.000450     NO
+ RMS     Force            0.000211     0.000300     YES
+ Maximum Displacement     0.018821     0.001800     NO
+ RMS     Displacement     0.006153     0.001200     NO
+ Predicted change in Energy=-2.459346D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.024192    0.428611    0.506234
+      2          6           0       -1.470700    0.247212    0.533139
+      3          6           0       -2.133840    0.980091   -0.641004
+      4          8           0        0.635377    1.217155    1.151204
+      5          8           0        0.616878   -0.388556   -0.363630
+      6          1           0       -1.699008   -0.810985    0.487762
+      7          1           0       -1.827803    0.642871    1.474444
+      8          1           0       -1.789626    0.588031   -1.590991
+      9          1           0       -3.209867    0.857922   -0.594466
+     10          1           0       -1.913904    2.041592   -0.607070
+     11          1           0        1.550800   -0.202243   -0.355623
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506099   0.000000
+     3  C    2.505472   1.534756   0.000000
+     4  O    1.187996   2.399657   3.307079   0.000000
+     5  O    1.332554   2.359317   3.084895   2.207571   0.000000
+     6  H    2.122819   1.083497   2.161284   3.162730   2.503326
+     7  H    2.100768   1.081723   2.163908   2.549811   3.227820
+     8  H    2.777355   2.174809   1.083822   3.714305   2.872524
+     9  H    3.443107   2.160824   1.083939   4.238196   4.031248
+    10  H    2.756333   2.171705   1.084577   3.204693   3.517064
+    11  H    1.863144   3.181411   3.880198   2.263453   0.952359
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761769   0.000000
+     8  H    2.507324   3.066163   0.000000
+     9  H    2.497832   2.497346   1.755843   0.000000
+    10  H    3.063011   2.509290   1.759655   1.755208   0.000000
+    11  H    3.412201   3.934250   3.648166   4.883129   4.135481
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602310   -0.132346    0.096764
+      2          6           0        0.794027   -0.209253    0.655924
+      3          6           0        1.836637    0.103419   -0.426054
+      4          8           0       -1.254996   -1.058838   -0.259532
+      5          8           0       -1.042688    1.122183    0.007750
+      6          1           0        0.885736    0.493948    1.475109
+      7          1           0        0.935275   -1.211746    1.036951
+      8          1           0        1.710484    1.108480   -0.811551
+      9          1           0        2.835564    0.022326   -0.013147
+     10          1           0        1.756410   -0.594434   -1.252416
+     11          1           0       -1.912123    1.103746   -0.380491
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7701244           3.9423502           3.2086216
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0088612025 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999996   -0.002577    0.000363    0.000745 Ang=  -0.31 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523140.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844739653     A.U. after   11 cycles
+            NFock= 11  Conv=0.67D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000065999   -0.000537691    0.000338951
+      2        6          -0.000141958    0.000670384    0.000129462
+      3        6           0.000014625   -0.000174920   -0.000119163
+      4        8          -0.000001899   -0.000015170    0.000005908
+      5        8           0.000028721    0.000274452   -0.000313623
+      6        1           0.000049465   -0.000028431    0.000013763
+      7        1           0.000027660   -0.000035916    0.000001473
+      8        1          -0.000002460   -0.000027914   -0.000025604
+      9        1          -0.000025578   -0.000010622   -0.000036394
+     10        1          -0.000021311   -0.000100600   -0.000000939
+     11        1           0.000006736   -0.000013572    0.000006168
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000670384 RMS     0.000185403
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000410694 RMS     0.000104112
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.55D-05 DEPred=-2.46D-05 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 4.48D-02 DXNew= 2.7941D+00 1.3432D-01
+ Trust test= 1.04D+00 RLast= 4.48D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.02195   0.02371   0.05097   0.05563
+     Eigenvalues ---    0.06183   0.06535   0.10264   0.12037   0.15286
+     Eigenvalues ---    0.16686   0.17781   0.18536   0.22297   0.25556
+     Eigenvalues ---    0.30229   0.34663   0.38126   0.40819   0.41404
+     Eigenvalues ---    0.44508   0.45416   0.47082   0.53276   0.57073
+     Eigenvalues ---    1.079221000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.63652216D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.02131   -0.02131
+ Iteration  1 RMS(Cart)=  0.00070595 RMS(Int)=  0.00000038
+ Iteration  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000030
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000030
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84611   0.00006   0.00000   0.00012   0.00013   2.84624
+    R2        2.24499  -0.00001  -0.00000   0.00002   0.00001   2.24500
+    R3        2.51816   0.00006  -0.00001   0.00007   0.00006   2.51823
+    R4        2.90027   0.00000  -0.00001  -0.00009  -0.00010   2.90017
+    R5        2.04751   0.00002  -0.00001   0.00007   0.00006   2.04757
+    R6        2.04416  -0.00002  -0.00000  -0.00006  -0.00006   2.04410
+    R7        2.04813   0.00003  -0.00001   0.00006   0.00005   2.04818
+    R8        2.04835   0.00003   0.00001   0.00001   0.00002   2.04837
+    R9        2.04955  -0.00010  -0.00001  -0.00018  -0.00019   2.04936
+   R10        1.79970   0.00000   0.00000  -0.00000   0.00000   1.79970
+    A1        2.19061  -0.00004  -0.00001  -0.00004  -0.00006   2.19056
+    A2        1.95980   0.00008   0.00000   0.00016   0.00016   1.95996
+    A3        2.13249  -0.00005   0.00002  -0.00011  -0.00009   2.13239
+    A4        1.93659   0.00015   0.00006   0.00069   0.00075   1.93733
+    A5        1.90290  -0.00009  -0.00001  -0.00060  -0.00062   1.90228
+    A6        1.87461  -0.00006  -0.00002  -0.00015  -0.00018   1.87443
+    A7        1.92121  -0.00017   0.00015  -0.00003   0.00012   1.92133
+    A8        1.92669   0.00016  -0.00013   0.00032   0.00019   1.92688
+    A9        1.90087   0.00001  -0.00005  -0.00025  -0.00030   1.90056
+   A10        1.93971  -0.00002   0.00003  -0.00012  -0.00009   1.93962
+   A11        1.92012   0.00004   0.00001   0.00009   0.00010   1.92022
+   A12        1.93457  -0.00000  -0.00003   0.00010   0.00007   1.93464
+   A13        1.88824  -0.00002   0.00000  -0.00018  -0.00018   1.88806
+   A14        1.89343   0.00001  -0.00000   0.00004   0.00004   1.89347
+   A15        1.88628  -0.00001  -0.00001   0.00007   0.00006   1.88634
+   A16        1.88673   0.00001   0.00002  -0.00003  -0.00001   1.88672
+    D1        1.71987   0.00019   0.00036   0.00023   0.00059   1.72046
+    D2       -2.44455   0.00001   0.00058   0.00023   0.00081  -2.44374
+    D3       -0.38739  -0.00006   0.00049  -0.00047   0.00002  -0.38737
+    D4       -1.39626   0.00041   0.00000   0.00000  -0.00000  -1.39626
+    D5        0.72250   0.00023   0.00022   0.00000   0.00022   0.72272
+    D6        2.77966   0.00017   0.00013  -0.00070  -0.00057   2.77909
+    D7        3.10544  -0.00009   0.00023   0.00057   0.00080   3.10624
+    D8       -0.01167   0.00012  -0.00012   0.00035   0.00023  -0.01144
+    D9        1.07248  -0.00008   0.00004  -0.00073  -0.00069   1.07178
+   D10       -3.11979  -0.00010   0.00007  -0.00098  -0.00091  -3.12070
+   D11       -1.03458  -0.00008   0.00004  -0.00076  -0.00073  -1.03531
+   D12       -1.03549   0.00005  -0.00008  -0.00040  -0.00049  -1.03598
+   D13        1.05543   0.00003  -0.00005  -0.00065  -0.00070   1.05472
+   D14        3.14063   0.00005  -0.00008  -0.00044  -0.00052   3.14011
+   D15       -3.13453   0.00004  -0.00004  -0.00028  -0.00031  -3.13484
+   D16       -1.04360   0.00003  -0.00001  -0.00052  -0.00053  -1.04413
+   D17        1.04160   0.00004  -0.00004  -0.00031  -0.00035   1.04125
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000153     0.000450     YES
+ RMS     Force            0.000043     0.000300     YES
+ Maximum Displacement     0.002376     0.001800     NO
+ RMS     Displacement     0.000706     0.001200     YES
+ Predicted change in Energy=-1.808839D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.024457    0.428640    0.506074
+      2          6           0       -1.470561    0.247698    0.532809
+      3          6           0       -2.134332    0.980307   -0.641075
+      4          8           0        0.635805    1.216688    1.151506
+      5          8           0        0.617206   -0.388717   -0.363619
+      6          1           0       -1.698537   -0.810615    0.487688
+      7          1           0       -1.827401    0.643047    1.474305
+      8          1           0       -1.789950    0.588540   -1.591155
+      9          1           0       -3.210281    0.857315   -0.594601
+     10          1           0       -1.915161    2.041861   -0.607058
+     11          1           0        1.551256   -0.203064   -0.354873
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506165   0.000000
+     3  C    2.506124   1.534703   0.000000
+     4  O    1.188002   2.399688   3.308003   0.000000
+     5  O    1.332588   2.359529   3.085802   2.207550   0.000000
+     6  H    2.122451   1.083529   2.161348   3.162240   2.503076
+     7  H    2.100671   1.081689   2.163974   2.549636   3.227787
+     8  H    2.777771   2.174720   1.083851   3.714976   2.873374
+     9  H    3.443657   2.160859   1.083952   4.239152   4.031824
+    10  H    2.757473   2.171632   1.084477   3.206382   3.518502
+    11  H    1.863169   3.181595   3.881474   2.263388   0.952362
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.761577   0.000000
+     8  H    2.507505   3.066174   0.000000
+     9  H    2.497741   2.497727   1.755762   0.000000
+    10  H    3.063007   2.509273   1.759621   1.755175   0.000000
+    11  H    3.411771   3.934098   3.649478   4.884067   4.137552
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.602411   -0.132311    0.096466
+      2          6           0        0.794043   -0.209341    0.655497
+      3          6           0        1.837347    0.103422   -0.425709
+      4          8           0       -1.255293   -1.058824   -0.259438
+      5          8           0       -1.043005    1.122196    0.007699
+      6          1           0        0.885126    0.493721    1.474913
+      7          1           0        0.934953   -1.211763    1.036740
+      8          1           0        1.711094    1.108402   -0.811465
+      9          1           0        2.836031    0.022972   -0.012055
+     10          1           0        1.758062   -0.594552   -1.251927
+     11          1           0       -1.912764    1.103621   -0.379815
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7723740           3.9407498           3.2072673
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9982359695 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000014    0.000062   -0.000008 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523140.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844739882     A.U. after    9 cycles
+            NFock=  9  Conv=0.43D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000081044   -0.000506671    0.000336139
+      2        6          -0.000098784    0.000552722    0.000165048
+      3        6           0.000039494   -0.000257016   -0.000167246
+      4        8          -0.000011322   -0.000009667   -0.000005516
+      5        8          -0.000016370    0.000286986   -0.000304077
+      6        1           0.000014149   -0.000010580   -0.000010440
+      7        1           0.000013069    0.000000803    0.000012518
+      8        1          -0.000001417   -0.000012333   -0.000015677
+      9        1          -0.000014136   -0.000007244   -0.000012315
+     10        1          -0.000005341   -0.000033449   -0.000000004
+     11        1          -0.000000386   -0.000003550    0.000001569
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000552722 RMS     0.000173417
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000423913 RMS     0.000099253
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.29D-07 DEPred=-1.81D-07 R= 1.27D+00
+ Trust test= 1.27D+00 RLast= 2.59D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00285   0.02223   0.02362   0.04857   0.05645
+     Eigenvalues ---    0.06138   0.06497   0.09704   0.12127   0.15266
+     Eigenvalues ---    0.16474   0.17780   0.18510   0.21401   0.23373
+     Eigenvalues ---    0.30222   0.34765   0.38183   0.40835   0.41515
+     Eigenvalues ---    0.43129   0.44584   0.46694   0.52735   0.56926
+     Eigenvalues ---    1.079561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-4.73315389D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.33252   -0.33819    0.00567
+ Iteration  1 RMS(Cart)=  0.00024825 RMS(Int)=  0.00000010
+ Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000009
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000017
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84624   0.00002   0.00004   0.00004   0.00008   2.84632
+    R2        2.24500  -0.00002   0.00000  -0.00001  -0.00001   2.24499
+    R3        2.51823   0.00002   0.00002  -0.00000   0.00002   2.51825
+    R4        2.90017  -0.00001  -0.00003  -0.00004  -0.00007   2.90010
+    R5        2.04757   0.00001   0.00002   0.00000   0.00003   2.04760
+    R6        2.04410   0.00001  -0.00002   0.00003   0.00001   2.04411
+    R7        2.04818   0.00002   0.00002   0.00003   0.00005   2.04823
+    R8        2.04837   0.00001   0.00001   0.00003   0.00004   2.04841
+    R9        2.04936  -0.00003  -0.00006  -0.00003  -0.00010   2.04927
+   R10        1.79970  -0.00000   0.00000  -0.00000   0.00000   1.79970
+    A1        2.19056  -0.00002  -0.00002  -0.00007  -0.00008   2.19047
+    A2        1.95996   0.00003   0.00005   0.00006   0.00012   1.96008
+    A3        2.13239  -0.00001  -0.00004   0.00001  -0.00003   2.13236
+    A4        1.93733   0.00004   0.00023   0.00002   0.00025   1.93759
+    A5        1.90228  -0.00002  -0.00020  -0.00003  -0.00023   1.90205
+    A6        1.87443  -0.00003  -0.00005  -0.00008  -0.00013   1.87430
+    A7        1.92133  -0.00018  -0.00000  -0.00006  -0.00006   1.92127
+    A8        1.92688   0.00017   0.00010   0.00004   0.00014   1.92702
+    A9        1.90056   0.00001  -0.00009   0.00010   0.00002   1.90058
+   A10        1.93962  -0.00000  -0.00004  -0.00000  -0.00004   1.93958
+   A11        1.92022   0.00001   0.00003   0.00000   0.00003   1.92025
+   A12        1.93464  -0.00000   0.00003   0.00002   0.00005   1.93469
+   A13        1.88806  -0.00001  -0.00006  -0.00007  -0.00013   1.88793
+   A14        1.89347   0.00000   0.00001   0.00002   0.00003   1.89350
+   A15        1.88634   0.00000   0.00002   0.00003   0.00005   1.88639
+   A16        1.88672   0.00000  -0.00001  -0.00000  -0.00001   1.88671
+    D1        1.72046   0.00018   0.00010   0.00006   0.00016   1.72062
+    D2       -2.44374  -0.00002   0.00012  -0.00002   0.00010  -2.44365
+    D3       -0.38737  -0.00004  -0.00012   0.00004  -0.00008  -0.38745
+    D4       -1.39626   0.00042  -0.00000   0.00000  -0.00000  -1.39626
+    D5        0.72272   0.00022   0.00002  -0.00008  -0.00006   0.72265
+    D6        2.77909   0.00021  -0.00022  -0.00002  -0.00024   2.77885
+    D7        3.10624  -0.00011   0.00021   0.00004   0.00025   3.10648
+    D8       -0.01144   0.00012   0.00011  -0.00002   0.00009  -0.01135
+    D9        1.07178  -0.00007  -0.00024   0.00006  -0.00018   1.07160
+   D10       -3.12070  -0.00008  -0.00032  -0.00003  -0.00035  -3.12104
+   D11       -1.03531  -0.00007  -0.00025   0.00002  -0.00023  -1.03554
+   D12       -1.03598   0.00004  -0.00014   0.00012  -0.00002  -1.03600
+   D13        1.05472   0.00003  -0.00022   0.00003  -0.00019   1.05454
+   D14        3.14011   0.00004  -0.00015   0.00008  -0.00007   3.14004
+   D15       -3.13484   0.00003  -0.00009   0.00000  -0.00009  -3.13493
+   D16       -1.04413   0.00003  -0.00017  -0.00008  -0.00026  -1.04439
+   D17        1.04125   0.00003  -0.00011  -0.00003  -0.00014   1.04111
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000044     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000766     0.001800     YES
+ RMS     Displacement     0.000248     0.001200     YES
+ Predicted change in Energy=-2.283334D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5062         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.188          -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3326         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5347         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0835         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0817         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0839         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.084          -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0845         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.5096         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2976         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.177          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.0009         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              108.9925         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.397          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.0842         -DE/DX =   -0.0002              !
+ ! A8    A(3,2,7)              110.4021         -DE/DX =    0.0002              !
+ ! A9    A(6,2,7)              108.8943         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.132          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              110.0205         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.8468         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1776         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4876         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0791         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.1012         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)             98.5753         -DE/DX =    0.0002              !
+ ! D2    D(4,1,2,6)           -140.0162         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -22.1944         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -79.9999         -DE/DX =    0.0004              !
+ ! D5    D(5,1,2,6)             41.4085         -DE/DX =    0.0002              !
+ ! D6    D(5,1,2,7)            159.2303         -DE/DX =    0.0002              !
+ ! D7    D(2,1,5,11)           177.9742         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.6555         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.4086         -DE/DX =   -0.0001              !
+ ! D10   D(1,2,3,9)           -178.8029         -DE/DX =   -0.0001              !
+ ! D11   D(1,2,3,10)           -59.319          -DE/DX =   -0.0001              !
+ ! D12   D(6,2,3,8)            -59.3573         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.4313         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.9151         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.613          -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.8244         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            59.6594         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02798706 RMS(Int)=  0.02004893
+ Iteration  2 RMS(Cart)=  0.00063820 RMS(Int)=  0.02004356
+ Iteration  3 RMS(Cart)=  0.00000183 RMS(Int)=  0.02004356
+ Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.02004356
+ Iteration  1 RMS(Cart)=  0.01593500 RMS(Int)=  0.01136771
+ Iteration  2 RMS(Cart)=  0.00906791 RMS(Int)=  0.01268195
+ Iteration  3 RMS(Cart)=  0.00515239 RMS(Int)=  0.01438770
+ Iteration  4 RMS(Cart)=  0.00292536 RMS(Int)=  0.01556602
+ Iteration  5 RMS(Cart)=  0.00166026 RMS(Int)=  0.01628662
+ Iteration  6 RMS(Cart)=  0.00094206 RMS(Int)=  0.01670982
+ Iteration  7 RMS(Cart)=  0.00053448 RMS(Int)=  0.01695415
+ Iteration  8 RMS(Cart)=  0.00030322 RMS(Int)=  0.01709406
+ Iteration  9 RMS(Cart)=  0.00017201 RMS(Int)=  0.01717383
+ Iteration 10 RMS(Cart)=  0.00009758 RMS(Int)=  0.01721921
+ Iteration 11 RMS(Cart)=  0.00005535 RMS(Int)=  0.01724500
+ Iteration 12 RMS(Cart)=  0.00003140 RMS(Int)=  0.01725964
+ Iteration 13 RMS(Cart)=  0.00001781 RMS(Int)=  0.01726795
+ Iteration 14 RMS(Cart)=  0.00001010 RMS(Int)=  0.01727266
+ Iteration 15 RMS(Cart)=  0.00000573 RMS(Int)=  0.01727534
+ Iteration 16 RMS(Cart)=  0.00000325 RMS(Int)=  0.01727685
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.01727771
+ Iteration 18 RMS(Cart)=  0.00000105 RMS(Int)=  0.01727820
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01727848
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018459    0.404515    0.549638
+      2          6           0       -1.481714    0.270713    0.570673
+      3          6           0       -2.108889    0.960050   -0.648811
+      4          8           0        0.653521    1.161000    1.209881
+      5          8           0        0.574441   -0.323271   -0.419251
+      6          1           0       -1.745648   -0.777451    0.493382
+      7          1           0       -1.824421    0.649978    1.523996
+      8          1           0       -1.745295    0.525797   -1.573076
+      9          1           0       -3.186909    0.849047   -0.624226
+     10          1           0       -1.879763    2.020052   -0.653339
+     11          1           0        1.508719   -0.138729   -0.428868
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506275   0.000000
+     3  C    2.504098   1.534821   0.000000
+     4  O    1.188063   2.400089   3.335570   0.000000
+     5  O    1.333242   2.358080   2.983265   2.205308   0.000000
+     6  H    2.124213   1.083643   2.110796   3.166540   2.534165
+     7  H    2.099008   1.081718   2.213178   2.549512   3.236968
+     8  H    2.762508   2.174903   1.083994   3.728626   2.726427
+     9  H    3.442375   2.161005   1.083998   4.267337   3.945135
+    10  H    2.767735   2.171828   1.084492   3.259922   3.401334
+    11  H    1.863723   3.179531   3.787186   2.259680   0.952378
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762364   0.000000
+     8  H    2.443093   3.100571   0.000000
+     9  H    2.443722   2.551639   1.755863   0.000000
+    10  H    3.026380   2.573122   1.759771   1.755200   0.000000
+    11  H    3.442297   3.942786   3.512750   4.802373   4.023995
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.615980   -0.138781    0.119970
+      2          6           0        0.789789   -0.349757    0.618134
+      3          6           0        1.814693    0.127155   -0.420039
+      4          8           0       -1.328564   -0.984110   -0.314929
+      5          8           0       -0.943370    1.152714    0.071067
+      6          1           0        0.948751    0.258974    1.500437
+      7          1           0        0.880853   -1.392833    0.889823
+      8          1           0        1.689348    1.181792   -0.636997
+      9          1           0        2.820510   -0.023647   -0.045014
+     10          1           0        1.713825   -0.428766   -1.345728
+     11          1           0       -1.808818    1.223940   -0.320020
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.7673782           4.0019142           3.2360726
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3543034652 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.998699   -0.047121   -0.004109    0.019042 Ang=  -5.85 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523113.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843399129     A.U. after   12 cycles
+            NFock= 12  Conv=0.83D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001304483    0.011796096   -0.011929095
+      2        6           0.001953942   -0.012048399   -0.002450783
+      3        6          -0.000355882    0.007205196    0.003489533
+      4        8           0.000268528   -0.004352421    0.005128001
+      5        8           0.000891754   -0.004029305    0.002990136
+      6        1           0.002191316   -0.002181550    0.005203703
+      7        1          -0.003310658    0.003319277   -0.003374091
+      8        1           0.000402127   -0.000383489    0.001576795
+      9        1           0.000021079    0.000074880    0.000387958
+     10        1          -0.000632731    0.000592560   -0.001113929
+     11        1          -0.000124992    0.000007154    0.000091774
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012048399 RMS     0.004433389
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007152943 RMS     0.002399009
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.02213   0.02362   0.04838   0.05672
+     Eigenvalues ---    0.06135   0.06509   0.09702   0.12165   0.15266
+     Eigenvalues ---    0.16451   0.17768   0.18536   0.21382   0.23326
+     Eigenvalues ---    0.30192   0.34762   0.38179   0.40794   0.41500
+     Eigenvalues ---    0.43102   0.44582   0.46691   0.52721   0.56928
+     Eigenvalues ---    1.079561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.61651564D-03 EMin= 2.85147137D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04143600 RMS(Int)=  0.00168877
+ Iteration  2 RMS(Cart)=  0.00173997 RMS(Int)=  0.00049865
+ Iteration  3 RMS(Cart)=  0.00000166 RMS(Int)=  0.00049865
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049865
+ Iteration  1 RMS(Cart)=  0.00001406 RMS(Int)=  0.00001024
+ Iteration  2 RMS(Cart)=  0.00000798 RMS(Int)=  0.00001143
+ Iteration  3 RMS(Cart)=  0.00000453 RMS(Int)=  0.00001297
+ Iteration  4 RMS(Cart)=  0.00000257 RMS(Int)=  0.00001403
+ Iteration  5 RMS(Cart)=  0.00000146 RMS(Int)=  0.00001468
+ Iteration  6 RMS(Cart)=  0.00000083 RMS(Int)=  0.00001506
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84645   0.00009   0.00000   0.00103   0.00103   2.84748
+    R2        2.24511   0.00022   0.00000  -0.00046  -0.00046   2.24465
+    R3        2.51946   0.00028   0.00000   0.00000   0.00000   2.51946
+    R4        2.90039   0.00015   0.00000  -0.00133  -0.00133   2.89906
+    R5        2.04779   0.00121   0.00000   0.00240   0.00240   2.05019
+    R6        2.04415  -0.00076   0.00000  -0.00049  -0.00049   2.04366
+    R7        2.04845  -0.00106   0.00000  -0.00103  -0.00103   2.04742
+    R8        2.04846  -0.00002   0.00000   0.00040   0.00040   2.04886
+    R9        2.04939   0.00045   0.00000  -0.00015  -0.00015   2.04924
+   R10        1.79973  -0.00012   0.00000  -0.00029  -0.00029   1.79945
+    A1        2.19096  -0.00089   0.00000   0.00318   0.00171   2.19267
+    A2        1.95733   0.00112   0.00000   0.00403   0.00256   1.95989
+    A3        2.12766   0.00047   0.00000   0.00408   0.00261   2.13027
+    A4        1.93476  -0.00008   0.00000   0.01671   0.01610   1.95086
+    A5        1.90445  -0.00261   0.00000  -0.01189  -0.01308   1.89138
+    A6        1.87203   0.00325   0.00000  -0.00097  -0.00123   1.87080
+    A7        1.85275   0.00647   0.00000   0.05668   0.05679   1.90954
+    A8        1.99687  -0.00660   0.00000  -0.05746  -0.05711   1.93977
+    A9        1.90163  -0.00050   0.00000  -0.00233  -0.00157   1.90006
+   A10        1.93958  -0.00218   0.00000  -0.00054  -0.00054   1.93904
+   A11        1.92023  -0.00045   0.00000  -0.00140  -0.00140   1.91883
+   A12        1.93475   0.00239   0.00000   0.00328   0.00328   1.93803
+   A13        1.88797   0.00095   0.00000   0.00007   0.00007   1.88805
+   A14        1.89350  -0.00003   0.00000   0.00016   0.00016   1.89366
+   A15        1.88630  -0.00066   0.00000  -0.00167  -0.00167   1.88463
+   A16        1.88668  -0.00016   0.00000  -0.00091  -0.00091   1.88577
+    D1        1.79236  -0.00095   0.00000   0.09945   0.09951   1.89187
+    D2       -2.45646   0.00531   0.00000   0.17092   0.17076  -2.28570
+    D3       -0.39899   0.00513   0.00000   0.16126   0.16134  -0.23765
+    D4       -1.22173  -0.00715   0.00000   0.00000   0.00001  -1.22173
+    D5        0.81264  -0.00089   0.00000   0.07147   0.07125   0.88389
+    D6        2.87011  -0.00107   0.00000   0.06180   0.06183   2.93194
+    D7        3.05724   0.00294   0.00000   0.05379   0.05385   3.11109
+    D8        0.03785  -0.00288   0.00000  -0.04145  -0.04151  -0.00366
+    D9        1.04338   0.00065   0.00000   0.02607   0.02636   1.06974
+   D10        3.13397   0.00014   0.00000   0.02490   0.02519  -3.12403
+   D11       -1.06380   0.00054   0.00000   0.02401   0.02430  -1.03950
+   D12       -1.02261  -0.00000   0.00000  -0.00205  -0.00264  -1.02526
+   D13        1.06797  -0.00051   0.00000  -0.00322  -0.00381   1.06416
+   D14       -3.12980  -0.00011   0.00000  -0.00411  -0.00470  -3.13450
+   D15       -3.12032   0.00009   0.00000  -0.00402  -0.00373  -3.12405
+   D16       -1.02974  -0.00042   0.00000  -0.00519  -0.00489  -1.03463
+   D17        1.05568  -0.00001   0.00000  -0.00608  -0.00579   1.04989
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004769     0.000450     NO
+ RMS     Force            0.001754     0.000300     NO
+ Maximum Displacement     0.122657     0.001800     NO
+ RMS     Displacement     0.041040     0.001200     NO
+ Predicted change in Energy=-1.423899D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.024913    0.413796    0.534690
+      2          6           0       -1.474862    0.269033    0.549659
+      3          6           0       -2.125438    0.960569   -0.655349
+      4          8           0        0.661617    1.096092    1.269534
+      5          8           0        0.592016   -0.297771   -0.439784
+      6          1           0       -1.716442   -0.788500    0.532163
+      7          1           0       -1.827591    0.692960    1.479940
+      8          1           0       -1.784910    0.523645   -1.586476
+      9          1           0       -3.203202    0.853474   -0.605696
+     10          1           0       -1.894514    2.020038   -0.667691
+     11          1           0        1.530914   -0.141636   -0.410992
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506820   0.000000
+     3  C    2.517769   1.534117   0.000000
+     4  O    1.187819   2.401414   3.389869   0.000000
+     5  O    1.333242   2.360561   3.002407   2.206687   0.000000
+     6  H    2.116090   1.084916   2.153301   3.122590   2.552347
+     7  H    2.098380   1.081459   2.172507   2.530403   3.243668
+     8  H    2.790496   2.173483   1.083448   3.803943   2.763947
+     9  H    3.451742   2.159531   1.084210   4.302578   3.969455
+    10  H    2.776676   2.173492   1.084413   3.337712   3.406907
+    11  H    1.863024   3.182167   3.826679   2.260933   0.952226
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.762202   0.000000
+     8  H    2.492999   3.071383   0.000000
+     9  H    2.490232   2.503587   1.755639   0.000000
+    10  H    3.059288   2.525457   1.759366   1.754246   0.000000
+    11  H    3.442861   3.943568   3.580370   4.841488   4.058606
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613820   -0.133882    0.084654
+      2          6           0        0.784740   -0.369328    0.593672
+      3          6           0        1.843008    0.133680   -0.396564
+      4          8           0       -1.359666   -0.973251   -0.302758
+      5          8           0       -0.938644    1.159169    0.078023
+      6          1           0        0.897360    0.153000    1.537882
+      7          1           0        0.886954   -1.431829    0.767450
+      8          1           0        1.751107    1.201280   -0.556699
+      9          1           0        2.835965   -0.066066   -0.009722
+     10          1           0        1.749687   -0.367119   -1.353875
+     11          1           0       -1.818162    1.240563   -0.277728
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.8892475           3.9481207           3.1779545
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0119646745 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.85D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999921   -0.011805    0.002146    0.003809 Ang=  -1.44 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844848333     A.U. after   12 cycles
+            NFock= 12  Conv=0.59D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000178049    0.001573351   -0.001685635
+      2        6           0.000662665   -0.001378371   -0.000285828
+      3        6          -0.000060326    0.000080115    0.000169566
+      4        8           0.000016609   -0.000549429    0.000761655
+      5        8          -0.000330352   -0.000334696    0.000398841
+      6        1           0.000048279    0.000157075    0.000811400
+      7        1          -0.000488135    0.000043508   -0.000365490
+      8        1           0.000083683    0.000120531    0.000167512
+      9        1           0.000125337    0.000078038    0.000112222
+     10        1           0.000040489    0.000244948   -0.000076688
+     11        1           0.000079800   -0.000035069   -0.000007554
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001685635 RMS     0.000558375
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000737017 RMS     0.000290140
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.42D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 2.96D-01 DXNew= 2.7941D+00 8.8799D-01
+ Trust test= 1.02D+00 RLast= 2.96D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00285   0.02208   0.02354   0.04829   0.05650
+     Eigenvalues ---    0.06136   0.06496   0.09735   0.11995   0.15263
+     Eigenvalues ---    0.16468   0.17779   0.18432   0.21329   0.23417
+     Eigenvalues ---    0.30220   0.34766   0.38184   0.40861   0.41514
+     Eigenvalues ---    0.43116   0.44584   0.46688   0.52749   0.56927
+     Eigenvalues ---    1.079561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.52560403D-06 EMin= 2.85268343D-03
+ Quartic linear search produced a step of  0.13205.
+ Iteration  1 RMS(Cart)=  0.00484495 RMS(Int)=  0.00008135
+ Iteration  2 RMS(Cart)=  0.00003444 RMS(Int)=  0.00007548
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007548
+ Iteration  1 RMS(Cart)=  0.00000291 RMS(Int)=  0.00000212
+ Iteration  2 RMS(Cart)=  0.00000165 RMS(Int)=  0.00000237
+ Iteration  3 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000268
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84748  -0.00034   0.00014  -0.00097  -0.00084   2.84664
+    R2        2.24465   0.00016  -0.00006   0.00007   0.00001   2.24466
+    R3        2.51946  -0.00020   0.00000  -0.00048  -0.00048   2.51898
+    R4        2.89906  -0.00014  -0.00018  -0.00037  -0.00054   2.89852
+    R5        2.05019  -0.00018   0.00032  -0.00084  -0.00052   2.04967
+    R6        2.04366  -0.00014  -0.00006   0.00009   0.00003   2.04369
+    R7        2.04742  -0.00017  -0.00014  -0.00017  -0.00030   2.04712
+    R8        2.04886  -0.00013   0.00005  -0.00031  -0.00025   2.04860
+    R9        2.04924   0.00025  -0.00002   0.00073   0.00071   2.04996
+   R10        1.79945   0.00007  -0.00004   0.00010   0.00006   1.79951
+    A1        2.19267  -0.00004   0.00023   0.00040   0.00040   2.19307
+    A2        1.95989  -0.00030   0.00034  -0.00144  -0.00133   1.95856
+    A3        2.13027   0.00036   0.00034   0.00109   0.00121   2.13148
+    A4        1.95086  -0.00054   0.00213  -0.00223  -0.00020   1.95066
+    A5        1.89138  -0.00000  -0.00173   0.00226   0.00037   1.89174
+    A6        1.87080   0.00055  -0.00016   0.00165   0.00145   1.87224
+    A7        1.90954   0.00074   0.00750   0.00016   0.00768   1.91721
+    A8        1.93977  -0.00045  -0.00754   0.00112  -0.00637   1.93340
+    A9        1.90006  -0.00029  -0.00021  -0.00296  -0.00306   1.89700
+   A10        1.93904  -0.00007  -0.00007   0.00109   0.00102   1.94006
+   A11        1.91883  -0.00008  -0.00018   0.00051   0.00032   1.91916
+   A12        1.93803   0.00010   0.00043  -0.00146  -0.00102   1.93701
+   A13        1.88805   0.00014   0.00001   0.00118   0.00119   1.88924
+   A14        1.89366  -0.00005   0.00002  -0.00097  -0.00095   1.89271
+   A15        1.88463  -0.00003  -0.00022  -0.00034  -0.00056   1.88407
+   A16        1.88577   0.00007  -0.00012   0.00096   0.00084   1.88661
+    D1        1.89187   0.00008   0.01314   0.00213   0.01527   1.90714
+    D2       -2.28570   0.00065   0.02255   0.00244   0.02496  -2.26074
+    D3       -0.23765   0.00060   0.02130   0.00101   0.02233  -0.21532
+    D4       -1.22173  -0.00066   0.00000   0.00000   0.00000  -1.22173
+    D5        0.88389  -0.00008   0.00941   0.00031   0.00968   0.89357
+    D6        2.93194  -0.00013   0.00816  -0.00111   0.00705   2.93900
+    D7        3.11109   0.00038   0.00711   0.00168   0.00880   3.11989
+    D8       -0.00366  -0.00032  -0.00548  -0.00035  -0.00584  -0.00950
+    D9        1.06974  -0.00000   0.00348  -0.00220   0.00132   1.07107
+   D10       -3.12403   0.00007   0.00333   0.00030   0.00367  -3.12036
+   D11       -1.03950   0.00005   0.00321  -0.00072   0.00253  -1.03697
+   D12       -1.02526  -0.00014  -0.00035  -0.00371  -0.00415  -1.02941
+   D13        1.06416  -0.00007  -0.00050  -0.00122  -0.00180   1.06236
+   D14       -3.13450  -0.00009  -0.00062  -0.00223  -0.00294  -3.13744
+   D15       -3.12405   0.00003  -0.00049  -0.00084  -0.00129  -3.12534
+   D16       -1.03463   0.00010  -0.00065   0.00166   0.00105  -1.03358
+   D17        1.04989   0.00008  -0.00076   0.00064  -0.00008   1.04981
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000608     0.000450     NO
+ RMS     Force            0.000250     0.000300     YES
+ Maximum Displacement     0.014590     0.001800     NO
+ RMS     Displacement     0.004843     0.001200     NO
+ Predicted change in Energy=-2.349272D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025084    0.416683    0.532443
+      2          6           0       -1.473910    0.268530    0.547882
+      3          6           0       -2.126143    0.959487   -0.656196
+      4          8           0        0.662138    1.088372    1.276699
+      5          8           0        0.591716   -0.293260   -0.443141
+      6          1           0       -1.713293   -0.789332    0.539623
+      7          1           0       -1.829387    0.697068    1.475016
+      8          1           0       -1.786572    0.523946   -1.588132
+      9          1           0       -3.203785    0.853383   -0.604742
+     10          1           0       -1.894760    2.019246   -0.668217
+     11          1           0        1.531411   -0.142422   -0.411234
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506376   0.000000
+     3  C    2.516997   1.533829   0.000000
+     4  O    1.187822   2.401253   3.395174   0.000000
+     5  O    1.332987   2.358928   3.000254   2.207196   0.000000
+     6  H    2.115769   1.084641   2.158425   3.116365   2.554404
+     7  H    2.099076   1.081474   2.167715   2.529851   3.243734
+     8  H    2.791136   2.173833   1.083287   3.810776   2.763165
+     9  H    3.451013   2.159412   1.084075   4.305857   3.968215
+    10  H    2.774094   2.172790   1.084790   3.344691   3.403073
+    11  H    1.863369   3.181311   3.827781   2.262655   0.952259
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760063   0.000000
+     8  H    2.501482   3.068335   0.000000
+     9  H    2.495927   2.497758   1.756155   0.000000
+    10  H    3.062666   2.519102   1.758940   1.754084   0.000000
+    11  H    3.442488   3.944318   3.583036   4.842639   4.059249
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.613124   -0.133202    0.079282
+      2          6           0        0.783317   -0.373217    0.590667
+      3          6           0        1.844526    0.134283   -0.393666
+      4          8           0       -1.364488   -0.970680   -0.301516
+      5          8           0       -0.934735    1.160405    0.079938
+      6          1           0        0.891110    0.135036    1.542772
+      7          1           0        0.887624   -1.437464    0.752169
+      8          1           0        1.755921    1.202929   -0.547471
+      9          1           0        2.836255   -0.071961   -0.007458
+     10          1           0        1.750668   -0.359751   -1.354859
+     11          1           0       -1.816110    1.246225   -0.270221
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9024565           3.9474729           3.1749084
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0208010383 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.84D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.001926    0.000103    0.000911 Ang=  -0.24 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523084.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872319     A.U. after   11 cycles
+            NFock= 11  Conv=0.70D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000059375   -0.000346213    0.000168661
+      2        6           0.000064240    0.000322786    0.000067403
+      3        6          -0.000072525   -0.000173755   -0.000152279
+      4        8           0.000058307    0.000045316    0.000013561
+      5        8          -0.000044312    0.000161756   -0.000149543
+      6        1          -0.000005134    0.000039491    0.000056755
+      7        1          -0.000016059   -0.000081921   -0.000039673
+      8        1          -0.000007151    0.000015081    0.000018529
+      9        1           0.000033919    0.000015238   -0.000002812
+     10        1           0.000006965   -0.000001488    0.000012266
+     11        1           0.000041126    0.000003709    0.000007132
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000346213 RMS     0.000109653
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000209345 RMS     0.000054834
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.40D-05 DEPred=-2.35D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 4.23D-02 DXNew= 2.7941D+00 1.2677D-01
+ Trust test= 1.02D+00 RLast= 4.23D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00285   0.02167   0.02356   0.04817   0.05631
+     Eigenvalues ---    0.06131   0.06497   0.09753   0.11918   0.15255
+     Eigenvalues ---    0.16504   0.17777   0.18453   0.21465   0.23426
+     Eigenvalues ---    0.30218   0.34770   0.38182   0.40855   0.41510
+     Eigenvalues ---    0.43137   0.44579   0.46687   0.52740   0.56935
+     Eigenvalues ---    1.079321000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.64375182D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99931    0.00069
+ Iteration  1 RMS(Cart)=  0.00026800 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000003
+ Iteration  1 RMS(Cart)=  0.00000055 RMS(Int)=  0.00000040
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84664  -0.00002   0.00000  -0.00009  -0.00009   2.84655
+    R2        2.24466   0.00007  -0.00000   0.00006   0.00006   2.24472
+    R3        2.51898   0.00001   0.00000   0.00003   0.00003   2.51901
+    R4        2.89852   0.00005   0.00000   0.00008   0.00008   2.89860
+    R5        2.04967  -0.00004   0.00000  -0.00004  -0.00004   2.04963
+    R6        2.04369  -0.00006  -0.00000  -0.00011  -0.00011   2.04358
+    R7        2.04712  -0.00002   0.00000  -0.00006  -0.00006   2.04705
+    R8        2.04860  -0.00004   0.00000  -0.00011  -0.00011   2.04850
+    R9        2.04996  -0.00000  -0.00000   0.00003   0.00003   2.04998
+   R10        1.79951   0.00004  -0.00000   0.00006   0.00006   1.79957
+    A1        2.19307   0.00003  -0.00000   0.00013   0.00013   2.19320
+    A2        1.95856  -0.00000   0.00000  -0.00003  -0.00002   1.95854
+    A3        2.13148  -0.00003  -0.00000  -0.00010  -0.00011   2.13137
+    A4        1.95066   0.00004   0.00000   0.00036   0.00036   1.95102
+    A5        1.89174  -0.00002  -0.00000  -0.00008  -0.00008   1.89166
+    A6        1.87224   0.00000  -0.00000   0.00014   0.00014   1.87238
+    A7        1.91721  -0.00007  -0.00001   0.00015   0.00015   1.91736
+    A8        1.93340   0.00007   0.00000   0.00001   0.00001   1.93341
+    A9        1.89700  -0.00003   0.00000  -0.00061  -0.00061   1.89639
+   A10        1.94006   0.00001  -0.00000   0.00007   0.00007   1.94012
+   A11        1.91916   0.00001  -0.00000   0.00004   0.00004   1.91920
+   A12        1.93701  -0.00003   0.00000  -0.00017  -0.00017   1.93684
+   A13        1.88924  -0.00000  -0.00000   0.00011   0.00011   1.88934
+   A14        1.89271   0.00000   0.00000  -0.00002  -0.00002   1.89269
+   A15        1.88407   0.00000   0.00000  -0.00002  -0.00002   1.88405
+   A16        1.88661  -0.00000  -0.00000  -0.00007  -0.00007   1.88654
+    D1        1.90714   0.00007  -0.00001  -0.00014  -0.00015   1.90699
+    D2       -2.26074   0.00000  -0.00002   0.00023   0.00021  -2.26053
+    D3       -0.21532  -0.00004  -0.00002  -0.00046  -0.00048  -0.21579
+    D4       -1.22173   0.00021  -0.00000   0.00000  -0.00000  -1.22173
+    D5        0.89357   0.00014  -0.00001   0.00037   0.00036   0.89393
+    D6        2.93900   0.00009  -0.00000  -0.00032  -0.00033   2.93867
+    D7        3.11989  -0.00006  -0.00001   0.00016   0.00015   3.12004
+    D8       -0.00950   0.00007   0.00000   0.00029   0.00030  -0.00920
+    D9        1.07107  -0.00004  -0.00000   0.00017   0.00016   1.07123
+   D10       -3.12036  -0.00003  -0.00000   0.00037   0.00037  -3.11999
+   D11       -1.03697  -0.00004  -0.00000   0.00026   0.00026  -1.03671
+   D12       -1.02941  -0.00000   0.00000  -0.00007  -0.00007  -1.02948
+   D13        1.06236   0.00001   0.00000   0.00013   0.00013   1.06249
+   D14       -3.13744   0.00000   0.00000   0.00002   0.00003  -3.13742
+   D15       -3.12534   0.00003   0.00000   0.00058   0.00059  -3.12475
+   D16       -1.03358   0.00005  -0.00000   0.00079   0.00079  -1.03278
+   D17        1.04981   0.00004   0.00000   0.00068   0.00068   1.05049
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000065     0.000450     YES
+ RMS     Force            0.000026     0.000300     YES
+ Maximum Displacement     0.000857     0.001800     YES
+ RMS     Displacement     0.000268     0.001200     YES
+ Predicted change in Energy=-8.147515D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5064         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5338         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0846         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0815         -DE/DX =   -0.0001              !
+ ! R7    R(3,8)                  1.0833         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0848         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6538         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.2174         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.1247         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              111.7648         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              108.3889         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.2715         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.8482         -DE/DX =   -0.0001              !
+ ! A8    A(3,2,7)              110.7755         -DE/DX =    0.0001              !
+ ! A9    A(6,2,7)              108.6904         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.157          -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.9596         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             110.9825         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2452         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.4444         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9492         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.0948         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            109.2714         -DE/DX =    0.0001              !
+ ! D2    D(4,1,2,6)           -129.5309         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)            -12.3368         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -69.9998         -DE/DX =    0.0002              !
+ ! D5    D(5,1,2,6)             51.198          -DE/DX =    0.0001              !
+ ! D6    D(5,1,2,7)            168.3921         -DE/DX =    0.0001              !
+ ! D7    D(2,1,5,11)           178.7566         -DE/DX =   -0.0001              !
+ ! D8    D(4,1,5,11)            -0.5441         -DE/DX =    0.0001              !
+ ! D9    D(1,2,3,8)             61.3676         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -178.7832         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -59.4141         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -58.9807         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             60.8685         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.7623         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -179.0687         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -59.2195         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.1497         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02749367 RMS(Int)=  0.02005472
+ Iteration  2 RMS(Cart)=  0.00061230 RMS(Int)=  0.02004955
+ Iteration  3 RMS(Cart)=  0.00000166 RMS(Int)=  0.02004955
+ Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.02004955
+ Iteration  1 RMS(Cart)=  0.01563586 RMS(Int)=  0.01137895
+ Iteration  2 RMS(Cart)=  0.00889502 RMS(Int)=  0.01269402
+ Iteration  3 RMS(Cart)=  0.00505502 RMS(Int)=  0.01440258
+ Iteration  4 RMS(Cart)=  0.00287136 RMS(Int)=  0.01558393
+ Iteration  5 RMS(Cart)=  0.00163059 RMS(Int)=  0.01630702
+ Iteration  6 RMS(Cart)=  0.00092587 RMS(Int)=  0.01673205
+ Iteration  7 RMS(Cart)=  0.00052568 RMS(Int)=  0.01697764
+ Iteration  8 RMS(Cart)=  0.00029845 RMS(Int)=  0.01711838
+ Iteration  9 RMS(Cart)=  0.00016944 RMS(Int)=  0.01719870
+ Iteration 10 RMS(Cart)=  0.00009620 RMS(Int)=  0.01724443
+ Iteration 11 RMS(Cart)=  0.00005461 RMS(Int)=  0.01727043
+ Iteration 12 RMS(Cart)=  0.00003101 RMS(Int)=  0.01728521
+ Iteration 13 RMS(Cart)=  0.00001760 RMS(Int)=  0.01729360
+ Iteration 14 RMS(Cart)=  0.00000999 RMS(Int)=  0.01729837
+ Iteration 15 RMS(Cart)=  0.00000567 RMS(Int)=  0.01730107
+ Iteration 16 RMS(Cart)=  0.00000322 RMS(Int)=  0.01730261
+ Iteration 17 RMS(Cart)=  0.00000183 RMS(Int)=  0.01730348
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.01730398
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01730426
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019046    0.387351    0.570080
+      2          6           0       -1.484279    0.291752    0.582338
+      3          6           0       -2.102155    0.939266   -0.663512
+      4          8           0        0.679192    1.023369    1.325631
+      5          8           0        0.551420   -0.221611   -0.490243
+      6          1           0       -1.763052   -0.755809    0.543166
+      7          1           0       -1.822179    0.706074    1.522384
+      8          1           0       -1.749054    0.460560   -1.568964
+      9          1           0       -3.181929    0.848972   -0.630571
+     10          1           0       -1.856436    1.994693   -0.715034
+     11          1           0        1.491926   -0.072917   -0.475275
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506412   0.000000
+     3  C    2.515125   1.534010   0.000000
+     4  O    1.187926   2.401740   3.420476   0.000000
+     5  O    1.333620   2.357551   2.901572   2.205379   0.000000
+     6  H    2.117408   1.084728   2.108161   3.121263   2.590383
+     7  H    2.097278   1.081445   2.216056   2.529080   3.247343
+     8  H    2.776157   2.174098   1.083367   3.819923   2.630814
+     9  H    3.449768   2.159550   1.084042   4.331904   3.886352
+    10  H    2.784331   2.172944   1.084877   3.396645   3.280291
+    11  H    1.863864   3.179517   3.738632   2.259567   0.952306
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.760530   0.000000
+     8  H    2.437385   3.101944   0.000000
+     9  H    2.442580   2.550403   1.756296   0.000000
+    10  H    3.026062   2.582199   1.759060   1.754064   0.000000
+    11  H    3.478282   3.947247   3.461894   4.766437   3.942592
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.626334   -0.136690    0.103254
+      2          6           0        0.772710   -0.490537    0.535394
+      3          6           0        1.825559    0.147897   -0.379537
+      4          8           0       -1.431266   -0.896201   -0.328481
+      5          8           0       -0.839343    1.179655    0.123344
+      6          1           0        0.943851   -0.074480    1.522431
+      7          1           0        0.823151   -1.568895    0.599599
+      8          1           0        1.743131    1.228118   -0.376315
+      9          1           0        2.820383   -0.117754   -0.040563
+     10          1           0        1.715972   -0.201631   -1.400704
+     11          1           0       -1.713234    1.342981   -0.218015
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           8.9584771           4.0082924           3.1908825
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3919674533 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.79D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999118   -0.037743   -0.004151    0.017918 Ang=  -4.81 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523100.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843394406     A.U. after   12 cycles
+            NFock= 12  Conv=0.82D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.001089212    0.013690856   -0.010475075
+      2        6           0.001876700   -0.012990411   -0.003044692
+      3        6          -0.000622916    0.007573166    0.003318337
+      4        8           0.000169092   -0.005016753    0.004361248
+      5        8           0.001191839   -0.004573346    0.002841376
+      6        1           0.001931501   -0.002004463    0.005318843
+      7        1          -0.003090958    0.003068489   -0.003350019
+      8        1           0.000306048   -0.000242979    0.001629957
+      9        1          -0.000013911    0.000096982    0.000393554
+     10        1          -0.000579442    0.000465983   -0.001145196
+     11        1          -0.000078741   -0.000067523    0.000151669
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013690856 RMS     0.004587128
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007599803 RMS     0.002460559
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00285   0.02154   0.02356   0.04793   0.05660
+     Eigenvalues ---    0.06127   0.06510   0.09758   0.11949   0.15253
+     Eigenvalues ---    0.16478   0.17764   0.18475   0.21445   0.23384
+     Eigenvalues ---    0.30190   0.34770   0.38180   0.40823   0.41494
+     Eigenvalues ---    0.43115   0.44578   0.46684   0.52727   0.56936
+     Eigenvalues ---    1.079321000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73540646D-03 EMin= 2.85308214D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04528423 RMS(Int)=  0.00190802
+ Iteration  2 RMS(Cart)=  0.00205154 RMS(Int)=  0.00057259
+ Iteration  3 RMS(Cart)=  0.00000225 RMS(Int)=  0.00057259
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057259
+ Iteration  1 RMS(Cart)=  0.00001969 RMS(Int)=  0.00001474
+ Iteration  2 RMS(Cart)=  0.00001118 RMS(Int)=  0.00001645
+ Iteration  3 RMS(Cart)=  0.00000635 RMS(Int)=  0.00001866
+ Iteration  4 RMS(Cart)=  0.00000361 RMS(Int)=  0.00002019
+ Iteration  5 RMS(Cart)=  0.00000205 RMS(Int)=  0.00002113
+ Iteration  6 RMS(Cart)=  0.00000116 RMS(Int)=  0.00002168
+ Iteration  7 RMS(Cart)=  0.00000066 RMS(Int)=  0.00002200
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84671   0.00047   0.00000   0.00060   0.00060   2.84731
+    R2        2.24485   0.00018   0.00000   0.00020   0.00020   2.24506
+    R3        2.52018   0.00018   0.00000  -0.00080  -0.00080   2.51937
+    R4        2.89886   0.00029   0.00000  -0.00136  -0.00136   2.89750
+    R5        2.04984   0.00125   0.00000   0.00208   0.00208   2.05192
+    R6        2.04364  -0.00077   0.00000  -0.00111  -0.00111   2.04252
+    R7        2.04727  -0.00116   0.00000  -0.00214  -0.00214   2.04513
+    R8        2.04854   0.00002   0.00000  -0.00056  -0.00056   2.04799
+    R9        2.05012   0.00038   0.00000   0.00070   0.00070   2.05082
+   R10        1.79960  -0.00009   0.00000   0.00022   0.00022   1.79982
+    A1        2.19368  -0.00125   0.00000   0.00215   0.00053   2.19421
+    A2        1.95613   0.00193   0.00000   0.00588   0.00427   1.96040
+    A3        2.12742  -0.00001   0.00000   0.00271   0.00110   2.12852
+    A4        1.94826   0.00086   0.00000   0.02299   0.02231   1.97057
+    A5        1.89385  -0.00270   0.00000  -0.01240  -0.01397   1.87988
+    A6        1.86980   0.00279   0.00000  -0.00064  -0.00071   1.86909
+    A7        1.84918   0.00632   0.00000   0.05981   0.05980   1.90898
+    A8        2.00247  -0.00681   0.00000  -0.05839  -0.05793   1.94455
+    A9        1.89767  -0.00049   0.00000  -0.01066  -0.00986   1.88781
+   A10        1.94012  -0.00206   0.00000   0.00108   0.00108   1.94120
+   A11        1.91916  -0.00046   0.00000  -0.00152  -0.00152   1.91764
+   A12        1.93691   0.00233   0.00000   0.00161   0.00161   1.93852
+   A13        1.88940   0.00091   0.00000   0.00196   0.00196   1.89136
+   A14        1.89269  -0.00007   0.00000  -0.00112  -0.00112   1.89157
+   A15        1.88397  -0.00063   0.00000  -0.00209  -0.00209   1.88188
+   A16        1.88647  -0.00018   0.00000  -0.00167  -0.00167   1.88480
+    D1        1.97851  -0.00110   0.00000   0.10437   0.10444   2.08295
+    D2       -2.27330   0.00544   0.00000   0.18276   0.18256  -2.09074
+    D3       -0.22730   0.00496   0.00000   0.16346   0.16356  -0.06375
+    D4       -1.04720  -0.00760   0.00000   0.00000   0.00000  -1.04720
+    D5        0.98418  -0.00106   0.00000   0.07840   0.07812   1.06230
+    D6        3.03017  -0.00154   0.00000   0.05910   0.05912   3.08929
+    D7        3.07079   0.00317   0.00000   0.06168   0.06174   3.13252
+    D8        0.04003  -0.00295   0.00000  -0.03809  -0.03815   0.00188
+    D9        1.04239   0.00084   0.00000   0.02794   0.02840   1.07079
+   D10        3.13440   0.00035   0.00000   0.03009   0.03055  -3.11824
+   D11       -1.06559   0.00075   0.00000   0.02753   0.02799  -1.03760
+   D12       -1.01599  -0.00017   0.00000  -0.00536  -0.00607  -1.02206
+   D13        1.07602  -0.00066   0.00000  -0.00321  -0.00392   1.07210
+   D14       -3.12397  -0.00027   0.00000  -0.00576  -0.00648  -3.13045
+   D15       -3.10960   0.00010   0.00000   0.00109   0.00134  -3.10826
+   D16       -1.01760  -0.00039   0.00000   0.00324   0.00350  -1.01410
+   D17        1.06560   0.00000   0.00000   0.00068   0.00094   1.06654
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004873     0.000450     NO
+ RMS     Force            0.001737     0.000300     NO
+ Maximum Displacement     0.140814     0.001800     NO
+ RMS     Displacement     0.044718     0.001200     NO
+ Predicted change in Energy=-1.498948D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.027434    0.399587    0.555773
+      2          6           0       -1.475399    0.291307    0.558238
+      3          6           0       -2.122451    0.939603   -0.671403
+      4          8           0        0.684594    0.948853    1.379102
+      5          8           0        0.575895   -0.190510   -0.506482
+      6          1           0       -1.730489   -0.763782    0.585414
+      7          1           0       -1.825148    0.746214    1.474198
+      8          1           0       -1.795575    0.459936   -1.584804
+      9          1           0       -3.200997    0.854525   -0.608092
+     10          1           0       -1.875424    1.994642   -0.731622
+     11          1           0        1.520060   -0.078676   -0.450322
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506731   0.000000
+     3  C    2.533690   1.533291   0.000000
+     4  O    1.188034   2.402448   3.476228   0.000000
+     5  O    1.333195   2.360844   2.930090   2.205763   0.000000
+     6  H    2.108222   1.085828   2.152845   3.065238   2.615394
+     7  H    2.096596   1.080855   2.174716   2.519705   3.250470
+     8  H    2.812307   2.173379   1.082234   3.895512   2.685094
+     9  H    3.461837   2.157598   1.083747   4.365279   3.920120
+    10  H    2.796866   2.173732   1.085245   3.478869   3.291587
+    11  H    1.862497   3.182272   3.788622   2.258454   0.952422
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.754703   0.000000
+     8  H    2.492301   3.072510   0.000000
+     9  H    2.491138   2.498124   1.756382   0.000000
+    10  H    3.060146   2.535103   1.757731   1.752790   0.000000
+    11  H    3.479682   3.946472   3.545502   4.814991   3.988369
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.624653   -0.130344    0.066201
+      2          6           0        0.767962   -0.497910    0.508643
+      3          6           0        1.858391    0.151673   -0.351582
+      4          8           0       -1.457419   -0.891183   -0.306691
+      5          8           0       -0.842967    1.183729    0.120599
+      6          1           0        0.882803   -0.176136    1.539320
+      7          1           0        0.835183   -1.576365    0.482875
+      8          1           0        1.809006    1.231408   -0.297126
+      9          1           0        2.836264   -0.163283   -0.006510
+     10          1           0        1.762238   -0.143243   -1.391551
+     11          1           0       -1.732611    1.346736   -0.177846
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1056157           3.9441463           3.1268848
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9942821432 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999958   -0.008385    0.002565    0.002472 Ang=  -1.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523055.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844872641     A.U. after   12 cycles
+            NFock= 12  Conv=0.66D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000469727    0.002127236   -0.001586251
+      2        6          -0.000100422   -0.001761758   -0.000110122
+      3        6           0.000634852    0.001078395    0.000909758
+      4        8          -0.000586594   -0.000759728    0.000415628
+      5        8           0.000041594   -0.000633051    0.000423023
+      6        1           0.000165734   -0.000079688    0.000311067
+      7        1          -0.000359840    0.000530498   -0.000035966
+      8        1           0.000122269   -0.000186989   -0.000177496
+      9        1          -0.000208211   -0.000137722    0.000032511
+     10        1          -0.000027354   -0.000138415   -0.000104597
+     11        1          -0.000151755   -0.000038779   -0.000077556
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002127236 RMS     0.000678814
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000811396 RMS     0.000335103
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.48D-03 DEPred=-1.50D-03 R= 9.86D-01
+ TightC=F SS=  1.41D+00  RLast= 3.10D-01 DXNew= 2.7941D+00 9.3076D-01
+ Trust test= 9.86D-01 RLast= 3.10D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00286   0.02214   0.02349   0.04801   0.05610
+     Eigenvalues ---    0.06124   0.06501   0.09817   0.11849   0.15255
+     Eigenvalues ---    0.16526   0.17774   0.18397   0.21433   0.23314
+     Eigenvalues ---    0.30231   0.34803   0.38197   0.40890   0.41545
+     Eigenvalues ---    0.43139   0.44579   0.46700   0.52723   0.56940
+     Eigenvalues ---    1.079431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.41252871D-05 EMin= 2.85666150D-03
+ Quartic linear search produced a step of  0.09982.
+ Iteration  1 RMS(Cart)=  0.00416689 RMS(Int)=  0.00006583
+ Iteration  2 RMS(Cart)=  0.00002393 RMS(Int)=  0.00006277
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006277
+ Iteration  1 RMS(Cart)=  0.00000305 RMS(Int)=  0.00000228
+ Iteration  2 RMS(Cart)=  0.00000173 RMS(Int)=  0.00000255
+ Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00000289
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84731  -0.00018   0.00006  -0.00018  -0.00012   2.84719
+    R2        2.24506  -0.00039   0.00002  -0.00046  -0.00044   2.24462
+    R3        2.51937  -0.00002  -0.00008  -0.00021  -0.00029   2.51909
+    R4        2.89750  -0.00049  -0.00014  -0.00111  -0.00125   2.89625
+    R5        2.05192   0.00005   0.00021  -0.00045  -0.00024   2.05167
+    R6        2.04252   0.00031  -0.00011   0.00084   0.00073   2.04325
+    R7        2.04513   0.00027  -0.00021   0.00093   0.00072   2.04585
+    R8        2.04799   0.00022  -0.00006   0.00087   0.00081   2.04880
+    R9        2.05082  -0.00013   0.00007  -0.00056  -0.00049   2.05032
+   R10        1.79982  -0.00016   0.00002  -0.00032  -0.00029   1.79952
+    A1        2.19421  -0.00059   0.00005  -0.00167  -0.00180   2.19241
+    A2        1.96040   0.00003   0.00043  -0.00029  -0.00005   1.96035
+    A3        2.12852   0.00056   0.00011   0.00198   0.00191   2.13043
+    A4        1.97057  -0.00078   0.00223  -0.00524  -0.00308   1.96749
+    A5        1.87988   0.00005  -0.00139   0.00139  -0.00016   1.87972
+    A6        1.86909   0.00052  -0.00007   0.00163   0.00153   1.87062
+    A7        1.90898   0.00070   0.00597  -0.00007   0.00591   1.91489
+    A8        1.94455  -0.00042  -0.00578   0.00062  -0.00512   1.93943
+    A9        1.88781  -0.00005  -0.00098   0.00199   0.00109   1.88890
+   A10        1.94120  -0.00017   0.00011  -0.00024  -0.00014   1.94106
+   A11        1.91764  -0.00011  -0.00015   0.00045   0.00030   1.91794
+   A12        1.93852   0.00020   0.00016   0.00003   0.00019   1.93871
+   A13        1.89136   0.00006   0.00020  -0.00097  -0.00077   1.89059
+   A14        1.89157  -0.00002  -0.00011  -0.00002  -0.00013   1.89144
+   A15        1.88188   0.00003  -0.00021   0.00075   0.00054   1.88242
+   A16        1.88480   0.00012  -0.00017   0.00147   0.00131   1.88610
+    D1        2.08295   0.00001   0.01042   0.00281   0.01324   2.09619
+    D2       -2.09074   0.00043   0.01822   0.00041   0.01860  -2.07214
+    D3       -0.06375   0.00067   0.01633   0.00423   0.02057  -0.04318
+    D4       -1.04720  -0.00081   0.00000   0.00000   0.00000  -1.04719
+    D5        1.06230  -0.00039   0.00780  -0.00240   0.00537   1.06766
+    D6        3.08929  -0.00015   0.00590   0.00142   0.00733   3.09663
+    D7        3.13252   0.00037   0.00616  -0.00031   0.00587   3.13839
+    D8        0.00188  -0.00040  -0.00381  -0.00298  -0.00680  -0.00492
+    D9        1.07079   0.00010   0.00283  -0.00302  -0.00015   1.07064
+   D10       -3.11824   0.00000   0.00305  -0.00409  -0.00100  -3.11925
+   D11       -1.03760   0.00010   0.00279  -0.00286  -0.00002  -1.03762
+   D12       -1.02206   0.00006  -0.00061  -0.00134  -0.00201  -1.02408
+   D13        1.07210  -0.00004  -0.00039  -0.00241  -0.00287   1.06923
+   D14       -3.13045   0.00006  -0.00065  -0.00117  -0.00189  -3.13234
+   D15       -3.10826  -0.00007   0.00013  -0.00416  -0.00399  -3.11225
+   D16       -1.01410  -0.00017   0.00035  -0.00523  -0.00484  -1.01895
+   D17        1.06654  -0.00007   0.00009  -0.00399  -0.00386   1.06267
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000783     0.000450     NO
+ RMS     Force            0.000281     0.000300     YES
+ Maximum Displacement     0.013301     0.001800     NO
+ RMS     Displacement     0.004171     0.001200     NO
+ Predicted change in Energy=-1.874706D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026867    0.401980    0.553622
+      2          6           0       -1.475686    0.290803    0.558536
+      3          6           0       -2.121459    0.939042   -0.670982
+      4          8           0        0.683243    0.941814    1.383455
+      5          8           0        0.574596   -0.186786   -0.509558
+      6          1           0       -1.728488   -0.764540    0.591455
+      7          1           0       -1.827001    0.751343    1.471533
+      8          1           0       -1.793125    0.459712   -1.584489
+      9          1           0       -3.200448    0.852714   -0.609572
+     10          1           0       -1.874998    1.993976   -0.730672
+     11          1           0        1.518998   -0.078359   -0.453329
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506668   0.000000
+     3  C    2.530493   1.532629   0.000000
+     4  O    1.187802   2.401100   3.476646   0.000000
+     5  O    1.333043   2.360630   2.926134   2.206590   0.000000
+     6  H    2.107954   1.085699   2.156470   3.058652   2.617293
+     7  H    2.097961   1.081241   2.170785   2.519000   3.251534
+     8  H    2.808420   2.172983   1.082615   3.895319   2.679467
+     9  H    3.460021   2.157551   1.084178   4.366137   3.916826
+    10  H    2.793018   2.173087   1.084985   3.481547   3.287115
+    11  H    1.863096   3.182496   3.786212   2.261197   0.952267
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755603   0.000000
+     8  H    2.497540   3.070092   0.000000
+     9  H    2.494924   2.495522   1.756551   0.000000
+    10  H    3.062498   2.529060   1.757746   1.753272   0.000000
+    11  H    3.479738   3.948316   3.541074   4.812949   3.986314
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623633   -0.129426    0.061796
+      2          6           0        0.766999   -0.501374    0.506593
+      3          6           0        1.857255    0.152309   -0.349556
+      4          8           0       -1.459202   -0.889889   -0.304802
+      5          8           0       -0.839868    1.184593    0.121800
+      6          1           0        0.877262   -0.189600    1.540702
+      7          1           0        0.836517   -1.579731    0.469246
+      8          1           0        1.807344    1.232130   -0.289963
+      9          1           0        2.835579   -0.163204   -0.004918
+     10          1           0        1.761935   -0.137480   -1.390771
+     11          1           0       -1.729802    1.351202   -0.173276
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1081657           3.9499913           3.1277999
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0345611688 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.76D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.001369    0.000003    0.000471 Ang=  -0.17 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523027.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844890776     A.U. after   11 cycles
+            NFock= 11  Conv=0.53D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000006438    0.000115742    0.000025262
+      2        6          -0.000047040   -0.000155403   -0.000209822
+      3        6          -0.000152604    0.000067598    0.000132383
+      4        8           0.000051956    0.000034191   -0.000000104
+      5        8          -0.000006188   -0.000083879    0.000064392
+      6        1          -0.000014358   -0.000036220   -0.000024629
+      7        1           0.000088631    0.000036728    0.000059791
+      8        1           0.000004970   -0.000008437   -0.000038858
+      9        1           0.000048042    0.000005287   -0.000023248
+     10        1           0.000016375    0.000013577   -0.000017522
+     11        1           0.000003778    0.000010816    0.000032356
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000209822 RMS     0.000070980
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000170774 RMS     0.000051778
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.81D-05 DEPred=-1.87D-05 R= 9.67D-01
+ TightC=F SS=  1.41D+00  RLast= 3.56D-02 DXNew= 2.7941D+00 1.0676D-01
+ Trust test= 9.67D-01 RLast= 3.56D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00286   0.02077   0.02340   0.04826   0.05615
+     Eigenvalues ---    0.06125   0.06502   0.09889   0.12033   0.15257
+     Eigenvalues ---    0.16815   0.17772   0.18439   0.22203   0.23266
+     Eigenvalues ---    0.30209   0.34836   0.38185   0.41030   0.41624
+     Eigenvalues ---    0.43170   0.44582   0.46677   0.52805   0.56927
+     Eigenvalues ---    1.079771000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.76620645D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98713    0.01287
+ Iteration  1 RMS(Cart)=  0.00086190 RMS(Int)=  0.00000037
+ Iteration  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000039
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84719   0.00006   0.00000   0.00016   0.00016   2.84735
+    R2        2.24462   0.00004   0.00001   0.00007   0.00007   2.24469
+    R3        2.51909  -0.00005   0.00000  -0.00009  -0.00008   2.51900
+    R4        2.89625   0.00003   0.00002  -0.00006  -0.00005   2.89620
+    R5        2.05167   0.00004   0.00000   0.00005   0.00006   2.05173
+    R6        2.04325   0.00004  -0.00001   0.00013   0.00012   2.04337
+    R7        2.04585   0.00004  -0.00001   0.00010   0.00009   2.04593
+    R8        2.04880  -0.00005  -0.00001  -0.00012  -0.00013   2.04867
+    R9        2.05032   0.00002   0.00001   0.00003   0.00004   2.05036
+   R10        1.79952   0.00001   0.00000   0.00004   0.00004   1.79957
+    A1        2.19241   0.00002   0.00002  -0.00003  -0.00001   2.19240
+    A2        1.96035   0.00003   0.00000   0.00019   0.00019   1.96054
+    A3        2.13043  -0.00005  -0.00002  -0.00016  -0.00018   2.13025
+    A4        1.96749   0.00017   0.00004   0.00078   0.00082   1.96831
+    A5        1.87972  -0.00002   0.00000   0.00004   0.00004   1.87976
+    A6        1.87062  -0.00014  -0.00002  -0.00106  -0.00108   1.86954
+    A7        1.91489  -0.00002  -0.00008  -0.00006  -0.00014   1.91475
+    A8        1.93943  -0.00003   0.00007   0.00015   0.00022   1.93965
+    A9        1.88890   0.00004  -0.00001   0.00012   0.00010   1.88900
+   A10        1.94106   0.00001   0.00000   0.00000   0.00001   1.94107
+   A11        1.91794   0.00003  -0.00000   0.00008   0.00008   1.91802
+   A12        1.93871   0.00000  -0.00000   0.00010   0.00010   1.93880
+   A13        1.89059  -0.00002   0.00001  -0.00010  -0.00009   1.89050
+   A14        1.89144  -0.00002   0.00000  -0.00017  -0.00017   1.89127
+   A15        1.88242  -0.00001  -0.00001   0.00008   0.00007   1.88249
+   A16        1.88610  -0.00006  -0.00002  -0.00033  -0.00035   1.88576
+    D1        2.09619  -0.00005  -0.00017   0.00008  -0.00009   2.09609
+    D2       -2.07214   0.00001  -0.00024   0.00052   0.00028  -2.07187
+    D3       -0.04318  -0.00003  -0.00026   0.00013  -0.00013  -0.04331
+    D4       -1.04719  -0.00011  -0.00000   0.00000  -0.00000  -1.04720
+    D5        1.06766  -0.00004  -0.00007   0.00044   0.00037   1.06803
+    D6        3.09663  -0.00008  -0.00009   0.00005  -0.00005   3.09658
+    D7        3.13839   0.00003  -0.00008   0.00044   0.00036   3.13875
+    D8       -0.00492  -0.00002   0.00009   0.00036   0.00045  -0.00447
+    D9        1.07064   0.00005   0.00000   0.00112   0.00112   1.07176
+   D10       -3.11925   0.00005   0.00001   0.00105   0.00106  -3.11818
+   D11       -1.03762   0.00006   0.00000   0.00126   0.00126  -1.03636
+   D12       -1.02408  -0.00002   0.00003   0.00060   0.00062  -1.02345
+   D13        1.06923  -0.00002   0.00004   0.00053   0.00057   1.06979
+   D14       -3.13234  -0.00001   0.00002   0.00074   0.00077  -3.13157
+   D15       -3.11225  -0.00003   0.00005   0.00040   0.00045  -3.11180
+   D16       -1.01895  -0.00003   0.00006   0.00033   0.00039  -1.01855
+   D17        1.06267  -0.00002   0.00005   0.00054   0.00059   1.06327
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000170     0.000450     YES
+ RMS     Force            0.000045     0.000300     YES
+ Maximum Displacement     0.003002     0.001800     NO
+ RMS     Displacement     0.000862     0.001200     YES
+ Predicted change in Energy=-2.387772D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.027066    0.401848    0.553638
+      2          6           0       -1.475581    0.290764    0.558005
+      3          6           0       -2.122017    0.939086   -0.671090
+      4          8           0        0.683200    0.941482    1.383848
+      5          8           0        0.575333   -0.186548   -0.509414
+      6          1           0       -1.728515   -0.764580    0.590897
+      7          1           0       -1.826090    0.751281    1.471396
+      8          1           0       -1.794714    0.459356   -1.584812
+      9          1           0       -3.200942    0.853371   -0.608856
+     10          1           0       -1.874950    1.993864   -0.731388
+     11          1           0        1.519710   -0.078224   -0.452223
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506754   0.000000
+     3  C    2.531234   1.532604   0.000000
+     4  O    1.187840   2.401205   3.477358   0.000000
+     5  O    1.332999   2.360817   2.927267   2.206475   0.000000
+     6  H    2.108081   1.085729   2.156369   3.058723   2.617732
+     7  H    2.097277   1.081303   2.170965   2.518011   3.251149
+     8  H    2.809832   2.173001   1.082662   3.896850   2.681565
+     9  H    3.460535   2.157536   1.084111   4.366370   3.918108
+    10  H    2.793471   2.173150   1.085005   3.482222   3.287455
+    11  H    1.862851   3.182528   3.787480   2.260687   0.952289
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.755743   0.000000
+     8  H    2.497220   3.070279   0.000000
+     9  H    2.495037   2.495614   1.756478   0.000000
+    10  H    3.062498   2.529557   1.757694   1.753280   0.000000
+    11  H    3.479964   3.947502   3.543608   4.814245   3.986879
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.623755   -0.129354    0.061786
+      2          6           0        0.767112   -0.500964    0.506422
+      3          6           0        1.857947    0.152222   -0.349323
+      4          8           0       -1.459226   -0.890075   -0.304624
+      5          8           0       -0.840476    1.184553    0.121519
+      6          1           0        0.877414   -0.189337    1.540603
+      7          1           0        0.835725   -1.579436    0.468913
+      8          1           0        1.809043    1.232099   -0.289068
+      9          1           0        2.835960   -0.164298   -0.004933
+     10          1           0        1.762344   -0.136672   -1.390782
+     11          1           0       -1.730694    1.350402   -0.173202
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.1102417           3.9482688           3.1266590
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0237072695 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.77D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000044    0.000036   -0.000034 Ang=   0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523013.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844891002     A.U. after    9 cycles
+            NFock=  9  Conv=0.41D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000008223    0.000164377   -0.000062336
+      2        6          -0.000006761   -0.000140983   -0.000034656
+      3        6          -0.000014004    0.000096661    0.000075413
+      4        8          -0.000022421   -0.000002328   -0.000011356
+      5        8           0.000022354   -0.000100264    0.000063208
+      6        1           0.000001875   -0.000015896   -0.000005117
+      7        1           0.000000945    0.000004600    0.000001957
+      8        1           0.000007575   -0.000004801   -0.000014266
+      9        1           0.000008660   -0.000002859   -0.000001758
+     10        1           0.000002195    0.000002676   -0.000005190
+     11        1          -0.000008640   -0.000001184   -0.000005901
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000164377 RMS     0.000050253
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000117679 RMS     0.000028312
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.25D-07 DEPred=-2.39D-07 R= 9.44D-01
+ Trust test= 9.44D-01 RLast= 2.97D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00291   0.02167   0.02342   0.04782   0.05612
+     Eigenvalues ---    0.06124   0.06435   0.09769   0.11960   0.15180
+     Eigenvalues ---    0.16997   0.17784   0.18418   0.22534   0.23933
+     Eigenvalues ---    0.30156   0.34866   0.38200   0.40412   0.41672
+     Eigenvalues ---    0.43215   0.44528   0.46563   0.53247   0.56895
+     Eigenvalues ---    1.082821000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-6.99603701D-09.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.81772    0.17542    0.00685
+ Iteration  1 RMS(Cart)=  0.00011942 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000006
+ Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000025
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84735   0.00000  -0.00003   0.00005   0.00002   2.84738
+    R2        2.24469  -0.00002  -0.00001  -0.00000  -0.00001   2.24468
+    R3        2.51900   0.00000   0.00002  -0.00002   0.00000   2.51900
+    R4        2.89620  -0.00001   0.00002  -0.00003  -0.00001   2.89619
+    R5        2.05173   0.00001  -0.00001   0.00004   0.00003   2.05176
+    R6        2.04337   0.00000  -0.00003   0.00003   0.00000   2.04337
+    R7        2.04593   0.00002  -0.00002   0.00005   0.00003   2.04597
+    R8        2.04867  -0.00001   0.00002  -0.00003  -0.00001   2.04866
+    R9        2.05036   0.00000  -0.00000   0.00001   0.00001   2.05037
+   R10        1.79957  -0.00001  -0.00001  -0.00001  -0.00002   1.79955
+    A1        2.19240  -0.00002   0.00001  -0.00008  -0.00006   2.19234
+    A2        1.96054   0.00001  -0.00003   0.00007   0.00004   1.96058
+    A3        2.13025   0.00001   0.00002   0.00000   0.00002   2.13027
+    A4        1.96831  -0.00002  -0.00013   0.00004  -0.00009   1.96822
+    A5        1.87976  -0.00000  -0.00001  -0.00001  -0.00002   1.87975
+    A6        1.86954   0.00001   0.00019  -0.00017   0.00002   1.86956
+    A7        1.91475   0.00005  -0.00002  -0.00000  -0.00001   1.91474
+    A8        1.93965  -0.00004  -0.00000   0.00005   0.00004   1.93969
+    A9        1.88900   0.00000  -0.00003   0.00009   0.00006   1.88907
+   A10        1.94107  -0.00000  -0.00000  -0.00002  -0.00002   1.94105
+   A11        1.91802  -0.00000  -0.00002   0.00003   0.00002   1.91804
+   A12        1.93880   0.00001  -0.00002   0.00005   0.00003   1.93883
+   A13        1.89050   0.00000   0.00002  -0.00003  -0.00001   1.89048
+   A14        1.89127  -0.00000   0.00003  -0.00007  -0.00003   1.89124
+   A15        1.88249   0.00000  -0.00002   0.00004   0.00002   1.88251
+   A16        1.88576   0.00001   0.00005  -0.00002   0.00004   1.88580
+    D1        2.09609  -0.00005  -0.00007  -0.00005  -0.00012   2.09597
+    D2       -2.07187   0.00000  -0.00018  -0.00003  -0.00021  -2.07208
+    D3       -0.04331   0.00001  -0.00012  -0.00002  -0.00014  -0.04345
+    D4       -1.04720  -0.00012   0.00000   0.00000  -0.00000  -1.04720
+    D5        1.06803  -0.00006  -0.00010   0.00002  -0.00009   1.06794
+    D6        3.09658  -0.00006  -0.00004   0.00003  -0.00001   3.09657
+    D7        3.13875   0.00003  -0.00011  -0.00004  -0.00015   3.13860
+    D8       -0.00447  -0.00003  -0.00003   0.00001  -0.00003  -0.00450
+    D9        1.07176   0.00002  -0.00020  -0.00002  -0.00022   1.07153
+   D10       -3.11818   0.00002  -0.00019  -0.00006  -0.00024  -3.11843
+   D11       -1.03636   0.00002  -0.00023   0.00004  -0.00019  -1.03655
+   D12       -1.02345  -0.00001  -0.00010  -0.00003  -0.00013  -1.02359
+   D13        1.06979  -0.00001  -0.00008  -0.00007  -0.00015   1.06964
+   D14       -3.13157  -0.00000  -0.00013   0.00003  -0.00010  -3.13167
+   D15       -3.11180  -0.00001  -0.00005  -0.00017  -0.00023  -3.11203
+   D16       -1.01855  -0.00002  -0.00004  -0.00021  -0.00025  -1.01880
+   D17        1.06327  -0.00001  -0.00008  -0.00011  -0.00019   1.06308
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000021     0.000450     YES
+ RMS     Force            0.000008     0.000300     YES
+ Maximum Displacement     0.000427     0.001800     YES
+ RMS     Displacement     0.000119     0.001200     YES
+ Predicted change in Energy=-5.832471D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5068         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1878         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.333          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5326         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0857         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0813         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0827         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0841         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.6151         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.3306         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0542         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              112.776          -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.7026         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              107.1168         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.7073         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              111.1337         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              108.232          -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.2152         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.8945         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.0853         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3175         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.3617         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.8588         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             108.046          -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            120.0974         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)           -118.7091         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             -2.4817         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -59.9999         -DE/DX =   -0.0001              !
+ ! D5    D(5,1,2,6)             61.1936         -DE/DX =   -0.0001              !
+ ! D6    D(5,1,2,7)            177.4211         -DE/DX =   -0.0001              !
+ ! D7    D(2,1,5,11)           179.8371         -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)            -0.2562         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             61.4071         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -178.6588         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -59.3791         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -58.6395         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             61.2945         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.4258         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.2929         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -58.3589         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            60.9208         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02676633 RMS(Int)=  0.02006556
+ Iteration  2 RMS(Cart)=  0.00058847 RMS(Int)=  0.02006065
+ Iteration  3 RMS(Cart)=  0.00000150 RMS(Int)=  0.02006065
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02006065
+ Iteration  1 RMS(Cart)=  0.01521082 RMS(Int)=  0.01139829
+ Iteration  2 RMS(Cart)=  0.00865428 RMS(Int)=  0.01271519
+ Iteration  3 RMS(Cart)=  0.00492129 RMS(Int)=  0.01442848
+ Iteration  4 RMS(Cart)=  0.00279794 RMS(Int)=  0.01561479
+ Iteration  5 RMS(Cart)=  0.00159060 RMS(Int)=  0.01634191
+ Iteration  6 RMS(Cart)=  0.00090421 RMS(Int)=  0.01676988
+ Iteration  7 RMS(Cart)=  0.00051400 RMS(Int)=  0.01701749
+ Iteration  8 RMS(Cart)=  0.00029219 RMS(Int)=  0.01715958
+ Iteration  9 RMS(Cart)=  0.00016609 RMS(Int)=  0.01724078
+ Iteration 10 RMS(Cart)=  0.00009442 RMS(Int)=  0.01728706
+ Iteration 11 RMS(Cart)=  0.00005367 RMS(Int)=  0.01731342
+ Iteration 12 RMS(Cart)=  0.00003051 RMS(Int)=  0.01732841
+ Iteration 13 RMS(Cart)=  0.00001734 RMS(Int)=  0.01733694
+ Iteration 14 RMS(Cart)=  0.00000986 RMS(Int)=  0.01734179
+ Iteration 15 RMS(Cart)=  0.00000560 RMS(Int)=  0.01734455
+ Iteration 16 RMS(Cart)=  0.00000319 RMS(Int)=  0.01734611
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.01734700
+ Iteration 18 RMS(Cart)=  0.00000103 RMS(Int)=  0.01734751
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.01734780
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020916    0.367987    0.584639
+      2          6           0       -1.484993    0.314474    0.589138
+      3          6           0       -2.100122    0.919328   -0.677749
+      4          8           0        0.698219    0.868435    1.422458
+      5          8           0        0.539164   -0.110636   -0.547085
+      6          1           0       -1.780287   -0.730459    0.591933
+      7          1           0       -1.813656    0.763056    1.516525
+      8          1           0       -1.764479    0.396308   -1.564442
+      9          1           0       -3.181167    0.852155   -0.631206
+     10          1           0       -1.835875    1.966936   -0.778297
+     11          1           0        1.484781   -0.005883   -0.505913
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.506866   0.000000
+     3  C    2.529111   1.532721   0.000000
+     4  O    1.187910   2.401605   3.499167   0.000000
+     5  O    1.333589   2.359858   2.836147   2.205217   0.000000
+     6  H    2.109733   1.085860   2.106225   3.064185   2.657329
+     7  H    2.095268   1.081339   2.218405   2.515844   3.249244
+     8  H    2.794099   2.173181   1.082789   3.899918   2.568809
+     9  H    3.459196   2.157625   1.084129   4.389469   3.843814
+    10  H    2.803909   2.173391   1.085090   3.531524   3.163950
+    11  H    1.863326   3.181402   3.706356   2.258701   0.952292
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.756865   0.000000
+     8  H    2.433065   3.103109   0.000000
+     9  H    2.441966   2.547700   1.756625   0.000000
+    10  H    3.025981   2.591530   1.757839   1.753335   0.000000
+    11  H    3.520078   3.944770   3.440921   4.745840   3.872076
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.635785   -0.130539    0.086520
+      2          6           0        0.752743   -0.594493    0.443423
+      3          6           0        1.842282    0.157686   -0.328825
+      4          8           0       -1.516667   -0.822734   -0.308503
+      5          8           0       -0.754190    1.196575    0.143161
+      6          1           0        0.920556   -0.365093    1.491424
+      7          1           0        0.766450   -1.669160    0.324276
+      8          1           0        1.799902    1.221276   -0.130300
+      9          1           0        2.820492   -0.205228   -0.034317
+     10          1           0        1.738912    0.005218   -1.398165
+     11          1           0       -1.634897    1.426332   -0.136888
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.2088633           4.0057887           3.1338178
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3904745724 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999458   -0.028568   -0.003673    0.015921 Ang=  -3.77 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523099.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843270347     A.U. after   12 cycles
+            NFock= 12  Conv=0.78D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000672602    0.015500131   -0.008714919
+      2        6           0.001606944   -0.014109354   -0.003677327
+      3        6          -0.000805399    0.008028924    0.003268494
+      4        8           0.000013671   -0.005549360    0.003469046
+      5        8           0.001383022   -0.005124664    0.002603958
+      6        1           0.001705469   -0.001798387    0.005414010
+      7        1          -0.002881757    0.002892169   -0.003307691
+      8        1           0.000264752   -0.000147082    0.001586121
+      9        1          -0.000036405    0.000085007    0.000365885
+     10        1          -0.000529481    0.000327850   -0.001175805
+     11        1          -0.000048213   -0.000105234    0.000168229
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015500131 RMS     0.004776972
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007931799 RMS     0.002523498
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00291   0.02164   0.02344   0.04760   0.05646
+     Eigenvalues ---    0.06122   0.06457   0.09772   0.11964   0.15177
+     Eigenvalues ---    0.16976   0.17772   0.18439   0.22496   0.23911
+     Eigenvalues ---    0.30138   0.34863   0.38196   0.40397   0.41655
+     Eigenvalues ---    0.43196   0.44527   0.46558   0.53236   0.56896
+     Eigenvalues ---    1.082801000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.76299051D-03 EMin= 2.90761500D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04554317 RMS(Int)=  0.00195412
+ Iteration  2 RMS(Cart)=  0.00214989 RMS(Int)=  0.00058413
+ Iteration  3 RMS(Cart)=  0.00000276 RMS(Int)=  0.00058412
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058412
+ Iteration  1 RMS(Cart)=  0.00002511 RMS(Int)=  0.00001945
+ Iteration  2 RMS(Cart)=  0.00001428 RMS(Int)=  0.00002171
+ Iteration  3 RMS(Cart)=  0.00000812 RMS(Int)=  0.00002463
+ Iteration  4 RMS(Cart)=  0.00000462 RMS(Int)=  0.00002666
+ Iteration  5 RMS(Cart)=  0.00000263 RMS(Int)=  0.00002790
+ Iteration  6 RMS(Cart)=  0.00000150 RMS(Int)=  0.00002863
+ Iteration  7 RMS(Cart)=  0.00000085 RMS(Int)=  0.00002906
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84756   0.00085   0.00000   0.00196   0.00196   2.84952
+    R2        2.24482   0.00012   0.00000  -0.00004  -0.00004   2.24478
+    R3        2.52012   0.00004   0.00000  -0.00184  -0.00184   2.51828
+    R4        2.89642   0.00037   0.00000  -0.00311  -0.00311   2.89331
+    R5        2.05198   0.00128   0.00000   0.00246   0.00246   2.05444
+    R6        2.04343  -0.00076   0.00000   0.00016   0.00016   2.04360
+    R7        2.04617  -0.00115   0.00000  -0.00099  -0.00099   2.04518
+    R8        2.04871   0.00005   0.00000   0.00018   0.00018   2.04889
+    R9        2.05052   0.00030   0.00000   0.00014   0.00014   2.05066
+   R10        1.79957  -0.00005   0.00000  -0.00013  -0.00013   1.79944
+    A1        2.19279  -0.00157   0.00000  -0.00244  -0.00413   2.18866
+    A2        1.95860   0.00263   0.00000   0.00910   0.00741   1.96601
+    A3        2.12722  -0.00046   0.00000   0.00297   0.00128   2.12850
+    A4        1.96556   0.00161   0.00000   0.02266   0.02198   1.98754
+    A5        1.88174  -0.00275   0.00000  -0.01277  -0.01430   1.86743
+    A6        1.86667   0.00240   0.00000  -0.00208  -0.00219   1.86448
+    A7        1.84704   0.00619   0.00000   0.05954   0.05955   1.90659
+    A8        2.00776  -0.00696   0.00000  -0.05719  -0.05675   1.95101
+    A9        1.89056  -0.00048   0.00000  -0.00918  -0.00840   1.88216
+   A10        1.94104  -0.00196   0.00000   0.00061   0.00061   1.94165
+   A11        1.91798  -0.00045   0.00000  -0.00136  -0.00136   1.91663
+   A12        1.93891   0.00229   0.00000   0.00293   0.00293   1.94183
+   A13        1.89054   0.00085   0.00000   0.00052   0.00052   1.89106
+   A14        1.89123  -0.00012   0.00000  -0.00206  -0.00206   1.88917
+   A15        1.88245  -0.00059   0.00000  -0.00073  -0.00073   1.88172
+   A16        1.88569  -0.00020   0.00000  -0.00160  -0.00160   1.88410
+    D1        2.16733  -0.00123   0.00000   0.10692   0.10692   2.27425
+    D2       -2.08473   0.00551   0.00000   0.18451   0.18425  -1.90048
+    D3       -0.05484   0.00481   0.00000   0.16640   0.16646   0.11162
+    D4       -0.87267  -0.00793   0.00000   0.00000   0.00001  -0.87266
+    D5        1.15846  -0.00118   0.00000   0.07759   0.07733   1.23579
+    D6       -3.09484  -0.00189   0.00000   0.05948   0.05955  -3.03529
+    D7        3.08923   0.00330   0.00000   0.06259   0.06278  -3.13117
+    D8        0.04486  -0.00302   0.00000  -0.03935  -0.03955   0.00531
+    D9        1.04186   0.00103   0.00000   0.02743   0.02787   1.06973
+   D10        3.13512   0.00054   0.00000   0.02757   0.02802  -3.12005
+   D11       -1.06626   0.00096   0.00000   0.02764   0.02808  -1.03818
+   D12       -1.00989  -0.00032   0.00000  -0.00609  -0.00680  -1.01669
+   D13        1.08337  -0.00081   0.00000  -0.00595  -0.00665   1.07672
+   D14       -3.11800  -0.00040   0.00000  -0.00588  -0.00659  -3.12459
+   D15       -3.09624   0.00007   0.00000  -0.00236  -0.00209  -3.09834
+   D16       -1.00298  -0.00042   0.00000  -0.00221  -0.00195  -1.00493
+   D17        1.07882  -0.00000   0.00000  -0.00215  -0.00188   1.07694
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004925     0.000450     NO
+ RMS     Force            0.001746     0.000300     NO
+ Maximum Displacement     0.152930     0.001800     NO
+ RMS     Displacement     0.044970     0.001200     NO
+ Predicted change in Energy=-1.519767D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029568    0.382256    0.570920
+      2          6           0       -1.476784    0.314079    0.565905
+      3          6           0       -2.120429    0.919700   -0.684350
+      4          8           0        0.697091    0.787508    1.466051
+      5          8           0        0.567652   -0.075797   -0.558912
+      6          1           0       -1.747576   -0.736545    0.635097
+      7          1           0       -1.815316    0.803624    1.468802
+      8          1           0       -1.809150    0.395765   -1.578718
+      9          1           0       -3.200176    0.855655   -0.609587
+     10          1           0       -1.856803    1.966541   -0.794815
+     11          1           0        1.514422   -0.011088   -0.480393
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507902   0.000000
+     3  C    2.546965   1.531076   0.000000
+     4  O    1.187888   2.400027   3.546847   0.000000
+     5  O    1.332617   2.365784   2.869238   2.205114   0.000000
+     6  H    2.100970   1.087165   2.150140   2.998270   2.687476
+     7  H    2.094597   1.081425   2.177758   2.512460   3.250160
+     8  H    2.828782   2.171762   1.082265   3.962995   2.628985
+     9  H    3.471159   2.155265   1.084225   4.416063   3.881584
+    10  H    2.816662   2.174076   1.085163   3.608880   3.178801
+    11  H    1.861389   3.185559   3.757673   2.257084   0.952221
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.752648   0.000000
+     8  H    2.487346   3.074698   0.000000
+     9  H    2.488852   2.498048   1.756607   0.000000
+    10  H    3.059943   2.545203   1.756164   1.753005   0.000000
+    11  H    3.522958   3.943383   3.523915   4.795348   3.921102
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633851   -0.123506    0.048803
+      2          6           0        0.750488   -0.593732    0.417936
+      3          6           0        1.873138    0.160902   -0.299268
+      4          8           0       -1.533824   -0.825201   -0.280969
+      5          8           0       -0.766036    1.199777    0.134356
+      6          1           0        0.856491   -0.458059    1.491380
+      7          1           0        0.785624   -1.654991    0.213059
+      8          1           0        1.856136    1.214913   -0.054183
+      9          1           0        2.834863   -0.242884   -0.003320
+     10          1           0        1.788521    0.061247   -1.376527
+     11          1           0       -1.661407    1.421182   -0.102319
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3457827           3.9459982           3.0752741
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0107914108 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999977   -0.006215    0.002628    0.000630 Ang=  -0.78 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844759363     A.U. after   12 cycles
+            NFock= 12  Conv=0.67D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000132942    0.002156718   -0.001148948
+      2        6           0.000460931   -0.002199999   -0.000320340
+      3        6           0.000115283    0.001150531    0.000424286
+      4        8          -0.000162827   -0.000469470    0.000430326
+      5        8          -0.000152832   -0.000881035    0.000294449
+      6        1           0.000119646    0.000218449    0.000634047
+      7        1          -0.000412912    0.000132659   -0.000346543
+      8        1           0.000045785   -0.000040826    0.000051382
+      9        1           0.000023838   -0.000022440    0.000029408
+     10        1          -0.000006104   -0.000055621   -0.000006968
+     11        1           0.000102134    0.000011034   -0.000041098
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002199999 RMS     0.000669139
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001092136 RMS     0.000330304
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.49D-03 DEPred=-1.52D-03 R= 9.80D-01
+ TightC=F SS=  1.41D+00  RLast= 3.13D-01 DXNew= 2.7941D+00 9.4041D-01
+ Trust test= 9.80D-01 RLast= 3.13D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00291   0.02237   0.02338   0.04780   0.05603
+     Eigenvalues ---    0.06118   0.06434   0.09828   0.11826   0.15177
+     Eigenvalues ---    0.17034   0.17771   0.18369   0.22634   0.23769
+     Eigenvalues ---    0.30152   0.34868   0.38202   0.40455   0.41686
+     Eigenvalues ---    0.43230   0.44529   0.46573   0.53237   0.56893
+     Eigenvalues ---    1.082821000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.99293859D-06 EMin= 2.90815063D-03
+ Quartic linear search produced a step of  0.09441.
+ Iteration  1 RMS(Cart)=  0.00389068 RMS(Int)=  0.00006174
+ Iteration  2 RMS(Cart)=  0.00001842 RMS(Int)=  0.00005976
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005976
+ Iteration  1 RMS(Cart)=  0.00000323 RMS(Int)=  0.00000251
+ Iteration  2 RMS(Cart)=  0.00000184 RMS(Int)=  0.00000280
+ Iteration  3 RMS(Cart)=  0.00000105 RMS(Int)=  0.00000317
+ Iteration  4 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000343
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84952  -0.00031   0.00018  -0.00107  -0.00088   2.84864
+    R2        2.24478   0.00007  -0.00000   0.00003   0.00002   2.24481
+    R3        2.51828   0.00006  -0.00017   0.00003  -0.00014   2.51814
+    R4        2.89331  -0.00007  -0.00029   0.00011  -0.00018   2.89313
+    R5        2.05444  -0.00020   0.00023  -0.00093  -0.00070   2.05374
+    R6        2.04360  -0.00010   0.00002  -0.00002  -0.00000   2.04360
+    R7        2.04518  -0.00001  -0.00009   0.00002  -0.00008   2.04511
+    R8        2.04889  -0.00002   0.00002   0.00005   0.00007   2.04896
+    R9        2.05066  -0.00005   0.00001  -0.00014  -0.00013   2.05053
+   R10        1.79944   0.00010  -0.00001   0.00016   0.00015   1.79958
+    A1        2.18866  -0.00028  -0.00039  -0.00008  -0.00064   2.18802
+    A2        1.96601  -0.00005   0.00070  -0.00104  -0.00051   1.96549
+    A3        2.12850   0.00033   0.00012   0.00112   0.00107   2.12957
+    A4        1.98754  -0.00057   0.00207  -0.00348  -0.00148   1.98606
+    A5        1.86743  -0.00002  -0.00135   0.00185   0.00035   1.86779
+    A6        1.86448   0.00056  -0.00021   0.00206   0.00183   1.86631
+    A7        1.90659   0.00092   0.00562   0.00159   0.00722   1.91380
+    A8        1.95101  -0.00065  -0.00536  -0.00069  -0.00601   1.94500
+    A9        1.88216  -0.00021  -0.00079  -0.00116  -0.00187   1.88030
+   A10        1.94165  -0.00011   0.00006   0.00038   0.00044   1.94209
+   A11        1.91663  -0.00004  -0.00013   0.00052   0.00039   1.91701
+   A12        1.94183   0.00004   0.00028  -0.00144  -0.00116   1.94067
+   A13        1.89106   0.00006   0.00005   0.00012   0.00016   1.89123
+   A14        1.88917   0.00003  -0.00019   0.00028   0.00009   1.88925
+   A15        1.88172   0.00002  -0.00007   0.00017   0.00010   1.88182
+   A16        1.88410   0.00008  -0.00015   0.00073   0.00058   1.88467
+    D1        2.27425  -0.00029   0.01009  -0.00024   0.00985   2.28410
+    D2       -1.90048   0.00049   0.01740   0.00089   0.01825  -1.88223
+    D3        0.11162   0.00050   0.01572   0.00143   0.01715   0.12877
+    D4       -0.87266  -0.00109   0.00000   0.00000  -0.00000  -0.87266
+    D5        1.23579  -0.00031   0.00730   0.00113   0.00840   1.24419
+    D6       -3.03529  -0.00030   0.00562   0.00167   0.00730  -3.02799
+    D7       -3.13117   0.00037   0.00593  -0.00176   0.00419  -3.12698
+    D8        0.00531  -0.00040  -0.00373  -0.00154  -0.00529   0.00002
+    D9        1.06973   0.00015   0.00263  -0.00129   0.00138   1.07111
+   D10       -3.12005   0.00013   0.00265  -0.00057   0.00212  -3.11793
+   D11       -1.03818   0.00015   0.00265  -0.00093   0.00176  -1.03641
+   D12       -1.01669  -0.00010  -0.00064  -0.00250  -0.00321  -1.01990
+   D13        1.07672  -0.00012  -0.00063  -0.00177  -0.00247   1.07425
+   D14       -3.12459  -0.00009  -0.00062  -0.00214  -0.00283  -3.12742
+   D15       -3.09834  -0.00003  -0.00020  -0.00166  -0.00183  -3.10017
+   D16       -1.00493  -0.00005  -0.00018  -0.00094  -0.00109  -1.00602
+   D17        1.07694  -0.00002  -0.00018  -0.00130  -0.00145   1.07549
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000581     0.000450     NO
+ RMS     Force            0.000214     0.000300     YES
+ Maximum Displacement     0.013993     0.001800     NO
+ RMS     Displacement     0.003890     0.001200     NO
+ Predicted change in Energy=-1.423164D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029197    0.383908    0.569721
+      2          6           0       -1.476558    0.312907    0.565451
+      3          6           0       -2.119924    0.918928   -0.684636
+      4          8           0        0.696214    0.780936    1.468924
+      5          8           0        0.566885   -0.072199   -0.560999
+      6          1           0       -1.745657   -0.737223    0.642501
+      7          1           0       -1.817708    0.807195    1.464771
+      8          1           0       -1.808661    0.395689   -1.579369
+      9          1           0       -3.199774    0.855611   -0.610190
+     10          1           0       -1.855387    1.965608   -0.793765
+     11          1           0        1.513872   -0.009660   -0.482410
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507434   0.000000
+     3  C    2.545266   1.530979   0.000000
+     4  O    1.187901   2.399219   3.547886   0.000000
+     5  O    1.332543   2.364921   2.866454   2.205709   0.000000
+     6  H    2.100556   1.086795   2.155041   2.991741   2.690449
+     7  H    2.095553   1.081425   2.173423   2.514062   3.250132
+     8  H    2.827800   2.171957   1.082225   3.964203   2.626636
+     9  H    3.470007   2.155489   1.084264   4.416674   3.879558
+    10  H    2.812921   2.173109   1.085094   3.610246   3.173994
+    11  H    1.861756   3.185080   3.756014   2.258609   0.952299
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.751155   0.000000
+     8  H    2.494828   3.071841   0.000000
+     9  H    2.494155   2.493574   1.756710   0.000000
+    10  H    3.062711   2.538567   1.756133   1.753046   0.000000
+    11  H    3.524103   3.944387   3.522337   4.794109   3.917976
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633217   -0.122827    0.045504
+      2          6           0        0.749323   -0.595572    0.416248
+      3          6           0        1.872832    0.161094   -0.297252
+      4          8           0       -1.535523   -0.823934   -0.279152
+      5          8           0       -0.763425    1.200327    0.134835
+      6          1           0        0.850292   -0.471415    1.491196
+      7          1           0        0.787972   -1.654847    0.201952
+      8          1           0        1.856784    1.214166   -0.048271
+      9          1           0        2.834305   -0.244754   -0.003170
+     10          1           0        1.787523    0.065398   -1.374747
+     11          1           0       -1.658917    1.424129   -0.099429
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3507485           3.9491851           3.0754883
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0362122755 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.001015    0.000043    0.000453 Ang=  -0.13 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844773589     A.U. after   10 cycles
+            NFock= 10  Conv=0.89D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000069409    0.000623113   -0.000130302
+      2        6           0.000032077   -0.000607618   -0.000217485
+      3        6          -0.000099875    0.000408570    0.000209312
+      4        8           0.000022754    0.000032597   -0.000000422
+      5        8           0.000072624   -0.000393878    0.000152076
+      6        1          -0.000022849    0.000032188    0.000035116
+      7        1           0.000003195   -0.000039374    0.000000173
+      8        1          -0.000001814   -0.000016374   -0.000041645
+      9        1           0.000037104   -0.000007884   -0.000008638
+     10        1           0.000008390   -0.000029539    0.000002669
+     11        1           0.000017803   -0.000001801   -0.000000855
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000623113 RMS     0.000194046
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000439802 RMS     0.000105734
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.42D-05 DEPred=-1.42D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.22D-02 DXNew= 2.7941D+00 9.6612D-02
+ Trust test= 1.00D+00 RLast= 3.22D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02181   0.02336   0.04792   0.05580
+     Eigenvalues ---    0.06119   0.06435   0.09851   0.11880   0.15179
+     Eigenvalues ---    0.17101   0.17761   0.18451   0.22730   0.23746
+     Eigenvalues ---    0.30148   0.34869   0.38203   0.40490   0.41793
+     Eigenvalues ---    0.43449   0.44527   0.46538   0.53216   0.56869
+     Eigenvalues ---    1.082741000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.65694192D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98834    0.01166
+ Iteration  1 RMS(Cart)=  0.00050890 RMS(Int)=  0.00000017
+ Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000023
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84864   0.00006   0.00001   0.00011   0.00012   2.84876
+    R2        2.24481   0.00002  -0.00000   0.00003   0.00003   2.24484
+    R3        2.51814   0.00004   0.00000   0.00004   0.00004   2.51818
+    R4        2.89313   0.00003   0.00000   0.00001   0.00002   2.89315
+    R5        2.05374  -0.00002   0.00001  -0.00004  -0.00003   2.05371
+    R6        2.04360  -0.00002   0.00000  -0.00001  -0.00001   2.04359
+    R7        2.04511   0.00004   0.00000   0.00008   0.00008   2.04519
+    R8        2.04896  -0.00004  -0.00000  -0.00007  -0.00007   2.04889
+    R9        2.05053  -0.00003   0.00000  -0.00004  -0.00004   2.05049
+   R10        1.79958   0.00002  -0.00000   0.00002   0.00001   1.79960
+    A1        2.18802  -0.00003   0.00001  -0.00021  -0.00020   2.18781
+    A2        1.96549   0.00009   0.00001   0.00033   0.00034   1.96583
+    A3        2.12957  -0.00006  -0.00001  -0.00012  -0.00013   2.12944
+    A4        1.98606   0.00005   0.00002   0.00025   0.00026   1.98633
+    A5        1.86779  -0.00000  -0.00000   0.00020   0.00019   1.86798
+    A6        1.86631  -0.00002  -0.00002  -0.00020  -0.00022   1.86609
+    A7        1.91380   0.00016  -0.00008   0.00016   0.00008   1.91388
+    A8        1.94500  -0.00017   0.00007  -0.00002   0.00005   1.94505
+    A9        1.88030  -0.00002   0.00002  -0.00042  -0.00040   1.87989
+   A10        1.94209   0.00002  -0.00001   0.00010   0.00010   1.94219
+   A11        1.91701   0.00000  -0.00000  -0.00002  -0.00003   1.91699
+   A12        1.94067  -0.00001   0.00001  -0.00007  -0.00005   1.94062
+   A13        1.89123  -0.00001  -0.00000  -0.00007  -0.00007   1.89115
+   A14        1.88925  -0.00000  -0.00000  -0.00004  -0.00004   1.88922
+   A15        1.88182   0.00001  -0.00000   0.00009   0.00009   1.88191
+   A16        1.88467   0.00001  -0.00001  -0.00004  -0.00004   1.88463
+    D1        2.28410  -0.00020  -0.00011  -0.00027  -0.00039   2.28371
+    D2       -1.88223   0.00004  -0.00021   0.00022   0.00001  -1.88222
+    D3        0.12877   0.00000  -0.00020  -0.00026  -0.00046   0.12831
+    D4       -0.87266  -0.00044   0.00000   0.00000  -0.00000  -0.87266
+    D5        1.24419  -0.00020  -0.00010   0.00050   0.00040   1.24459
+    D6       -3.02799  -0.00024  -0.00009   0.00001  -0.00007  -3.02807
+    D7       -3.12698   0.00012  -0.00005  -0.00008  -0.00013  -3.12711
+    D8        0.00002  -0.00011   0.00006   0.00018   0.00024   0.00026
+    D9        1.07111   0.00009  -0.00002   0.00079   0.00078   1.07189
+   D10       -3.11793   0.00009  -0.00002   0.00076   0.00073  -3.11720
+   D11       -1.03641   0.00009  -0.00002   0.00082   0.00079  -1.03562
+   D12       -1.01990  -0.00006   0.00004   0.00026   0.00030  -1.01960
+   D13        1.07425  -0.00006   0.00003   0.00022   0.00025   1.07450
+   D14       -3.12742  -0.00005   0.00003   0.00028   0.00032  -3.12711
+   D15       -3.10017  -0.00003   0.00002   0.00070   0.00072  -3.09945
+   D16       -1.00602  -0.00003   0.00001   0.00066   0.00067  -1.00535
+   D17        1.07549  -0.00003   0.00002   0.00072   0.00074   1.07623
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000087     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.001807     0.001800     NO
+ RMS     Displacement     0.000509     0.001200     YES
+ Predicted change in Energy=-8.377686D-08
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.029280    0.383741    0.569643
+      2          6           0       -1.476540    0.312790    0.565224
+      3          6           0       -2.120141    0.918949   -0.684685
+      4          8           0        0.696024    0.780997    1.468971
+      5          8           0        0.567473   -0.072123   -0.560961
+      6          1           0       -1.745886   -0.737243    0.642486
+      7          1           0       -1.817527    0.806921    1.464688
+      8          1           0       -1.809618    0.395426   -1.579562
+      9          1           0       -3.199950    0.856187   -0.609737
+     10          1           0       -1.855038    1.965436   -0.794078
+     11          1           0        1.514423   -0.009382   -0.481987
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507497   0.000000
+     3  C    2.545545   1.530988   0.000000
+     4  O    1.187918   2.399168   3.547964   0.000000
+     5  O    1.332565   2.365257   2.867194   2.205666   0.000000
+     6  H    2.100744   1.086778   2.155092   2.991831   2.691152
+     7  H    2.095443   1.081422   2.173461   2.513688   3.250261
+     8  H    2.828562   2.172067   1.082269   3.964903   2.628062
+     9  H    3.470169   2.155448   1.084225   4.416480   3.880415
+    10  H    2.812855   2.173063   1.085072   3.610014   3.174044
+    11  H    1.861752   3.185326   3.756719   2.258476   0.952306
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.750883   0.000000
+     8  H    2.494894   3.071945   0.000000
+     9  H    2.494270   2.493343   1.756669   0.000000
+    10  H    3.062695   2.538816   1.756127   1.753055   0.000000
+    11  H    3.524746   3.944336   3.523888   4.794877   3.917981
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.633227   -0.122817    0.045638
+      2          6           0        0.749501   -0.595315    0.416255
+      3          6           0        1.873069    0.161283   -0.297243
+      4          8           0       -1.535214   -0.824278   -0.279203
+      5          8           0       -0.764086    1.200308    0.134775
+      6          1           0        0.850630   -0.471536    1.491214
+      7          1           0        0.788064   -1.654601    0.202016
+      8          1           0        1.857590    1.214295   -0.047778
+      9          1           0        2.834439   -0.245056   -0.003641
+     10          1           0        1.787311    0.066146   -1.374728
+     11          1           0       -1.659695    1.423599   -0.099562
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.3500280           3.9485228           3.0750211
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0286679623 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.69D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000002    0.000007   -0.000098 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523070.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844773677     A.U. after    7 cycles
+            NFock=  7  Conv=0.64D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000044000    0.000686585   -0.000144691
+      2        6           0.000043566   -0.000640758   -0.000187434
+      3        6          -0.000039377    0.000380271    0.000189574
+      4        8           0.000005706    0.000003841   -0.000002816
+      5        8           0.000012108   -0.000407407    0.000168892
+      6        1          -0.000004957    0.000008814    0.000005085
+      7        1           0.000002690   -0.000006668   -0.000010193
+      8        1           0.000004097   -0.000007855   -0.000013888
+      9        1           0.000012161   -0.000004642   -0.000003412
+     10        1           0.000001006   -0.000013367   -0.000000690
+     11        1           0.000007000    0.000001185   -0.000000427
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000686585 RMS     0.000199973
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000444121 RMS     0.000103292
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -8.82D-08 DEPred=-8.38D-08 R= 1.05D+00
+ Trust test= 1.05D+00 RLast= 2.17D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00295   0.02191   0.02338   0.04633   0.05354
+     Eigenvalues ---    0.06110   0.06215   0.09966   0.11914   0.15184
+     Eigenvalues ---    0.17149   0.17779   0.18664   0.23345   0.24241
+     Eigenvalues ---    0.30070   0.34724   0.38248   0.40173   0.41764
+     Eigenvalues ---    0.42526   0.44712   0.46164   0.53460   0.56604
+     Eigenvalues ---    1.082211000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-4.85454564D-09.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98808    0.01138    0.00055
+ Iteration  1 RMS(Cart)=  0.00004440 RMS(Int)=  0.00000005
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000005
+ Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000010
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84876  -0.00001  -0.00000  -0.00002  -0.00002   2.84874
+    R2        2.24484   0.00000  -0.00000   0.00000   0.00000   2.24484
+    R3        2.51818   0.00000  -0.00000   0.00002   0.00002   2.51820
+    R4        2.89315   0.00001  -0.00000   0.00003   0.00003   2.89318
+    R5        2.05371  -0.00001   0.00000  -0.00002  -0.00002   2.05369
+    R6        2.04359  -0.00001   0.00000  -0.00003  -0.00003   2.04356
+    R7        2.04519   0.00002  -0.00000   0.00004   0.00004   2.04523
+    R8        2.04889  -0.00001   0.00000  -0.00003  -0.00003   2.04886
+    R9        2.05049  -0.00001   0.00000  -0.00003  -0.00003   2.05046
+   R10        1.79960   0.00001  -0.00000   0.00001   0.00001   1.79961
+    A1        2.18781   0.00001   0.00000   0.00003   0.00004   2.18785
+    A2        1.96583  -0.00001  -0.00000  -0.00002  -0.00002   1.96581
+    A3        2.12944  -0.00001   0.00000  -0.00001  -0.00001   2.12943
+    A4        1.98633  -0.00000  -0.00000  -0.00000  -0.00001   1.98632
+    A5        1.86798  -0.00000  -0.00000   0.00007   0.00007   1.86805
+    A6        1.86609   0.00001   0.00000  -0.00002  -0.00001   1.86607
+    A7        1.91388   0.00017  -0.00000   0.00003   0.00002   1.91390
+    A8        1.94505  -0.00017   0.00000  -0.00003  -0.00003   1.94502
+    A9        1.87989  -0.00000   0.00001  -0.00005  -0.00004   1.87985
+   A10        1.94219  -0.00000  -0.00000  -0.00002  -0.00002   1.94217
+   A11        1.91699   0.00000   0.00000   0.00001   0.00001   1.91699
+   A12        1.94062  -0.00000   0.00000  -0.00000   0.00000   1.94062
+   A13        1.89115  -0.00000   0.00000  -0.00003  -0.00003   1.89113
+   A14        1.88922  -0.00000   0.00000  -0.00002  -0.00002   1.88920
+   A15        1.88191   0.00000  -0.00000   0.00005   0.00005   1.88196
+   A16        1.88463   0.00000   0.00000   0.00000   0.00000   1.88463
+    D1        2.28371  -0.00019  -0.00000  -0.00010  -0.00010   2.28361
+    D2       -1.88222   0.00003  -0.00001  -0.00001  -0.00002  -1.88224
+    D3        0.12831   0.00003  -0.00000  -0.00004  -0.00005   0.12826
+    D4       -0.87266  -0.00044   0.00000   0.00000  -0.00000  -0.87266
+    D5        1.24459  -0.00023  -0.00001   0.00008   0.00007   1.24466
+    D6       -3.02807  -0.00023  -0.00000   0.00005   0.00005  -3.02802
+    D7       -3.12711   0.00012  -0.00000  -0.00008  -0.00008  -3.12720
+    D8        0.00026  -0.00013  -0.00000   0.00001   0.00001   0.00027
+    D9        1.07189   0.00008  -0.00001   0.00001   0.00000   1.07189
+   D10       -3.11720   0.00008  -0.00001  -0.00003  -0.00004  -3.11723
+   D11       -1.03562   0.00008  -0.00001   0.00004   0.00003  -1.03559
+   D12       -1.01960  -0.00004  -0.00000  -0.00010  -0.00010  -1.01970
+   D13        1.07450  -0.00004  -0.00000  -0.00014  -0.00014   1.07436
+   D14       -3.12711  -0.00004  -0.00000  -0.00007  -0.00007  -3.12718
+   D15       -3.09945  -0.00004  -0.00001  -0.00003  -0.00004  -3.09949
+   D16       -1.00535  -0.00004  -0.00001  -0.00007  -0.00008  -1.00543
+   D17        1.07623  -0.00004  -0.00001  -0.00000  -0.00001   1.07622
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000016     0.000450     YES
+ RMS     Force            0.000006     0.000300     YES
+ Maximum Displacement     0.000135     0.001800     YES
+ RMS     Displacement     0.000044     0.001200     YES
+ Predicted change in Energy=-3.832180D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5075         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1879         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3326         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.531          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0868         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0814         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0823         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0842         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0851         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9523         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              125.3525         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              112.6338         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0081         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              113.8081         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              107.0274         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.919          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.6573         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.4432         -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              107.71           -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.2791         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.8353         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.1891         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3551         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.2442         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.8255         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.9813         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            130.8471         -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)           -107.8432         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)              7.3516         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -49.9999         -DE/DX =   -0.0004              !
+ ! D5    D(5,1,2,6)             71.3098         -DE/DX =   -0.0002              !
+ ! D6    D(5,1,2,7)           -173.4954         -DE/DX =   -0.0002              !
+ ! D7    D(2,1,5,11)          -179.1704         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.0149         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             61.4147         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.6021         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.3366         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -58.4189         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             61.5643         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)          -179.1702         -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -177.5853         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -57.6021         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.6634         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02588442 RMS(Int)=  0.02007964
+ Iteration  2 RMS(Cart)=  0.00056921 RMS(Int)=  0.02007500
+ Iteration  3 RMS(Cart)=  0.00000137 RMS(Int)=  0.02007500
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02007500
+ Iteration  1 RMS(Cart)=  0.01470692 RMS(Int)=  0.01142324
+ Iteration  2 RMS(Cart)=  0.00837216 RMS(Int)=  0.01274273
+ Iteration  3 RMS(Cart)=  0.00476564 RMS(Int)=  0.01446204
+ Iteration  4 RMS(Cart)=  0.00271284 RMS(Int)=  0.01565458
+ Iteration  5 RMS(Cart)=  0.00154438 RMS(Int)=  0.01638675
+ Iteration  6 RMS(Cart)=  0.00087923 RMS(Int)=  0.01681840
+ Iteration  7 RMS(Cart)=  0.00050056 RMS(Int)=  0.01706856
+ Iteration  8 RMS(Cart)=  0.00028499 RMS(Int)=  0.01721234
+ Iteration  9 RMS(Cart)=  0.00016225 RMS(Int)=  0.01729463
+ Iteration 10 RMS(Cart)=  0.00009238 RMS(Int)=  0.01734162
+ Iteration 11 RMS(Cart)=  0.00005259 RMS(Int)=  0.01736841
+ Iteration 12 RMS(Cart)=  0.00002994 RMS(Int)=  0.01738368
+ Iteration 13 RMS(Cart)=  0.00001705 RMS(Int)=  0.01739238
+ Iteration 14 RMS(Cart)=  0.00000971 RMS(Int)=  0.01739734
+ Iteration 15 RMS(Cart)=  0.00000553 RMS(Int)=  0.01740016
+ Iteration 16 RMS(Cart)=  0.00000315 RMS(Int)=  0.01740176
+ Iteration 17 RMS(Cart)=  0.00000179 RMS(Int)=  0.01740268
+ Iteration 18 RMS(Cart)=  0.00000102 RMS(Int)=  0.01740320
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01740349
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.023198    0.346290    0.593613
+      2          6           0       -1.484374    0.337196    0.592482
+      3          6           0       -2.101348    0.899941   -0.690860
+      4          8           0        0.708229    0.701487    1.496889
+      5          8           0        0.537202    0.006357   -0.588537
+      6          1           0       -1.798403   -0.702205    0.640992
+      7          1           0       -1.799408    0.820812    1.507033
+      8          1           0       -1.788336    0.333390   -1.558400
+      9          1           0       -3.182956    0.858394   -0.627944
+     10          1           0       -1.816911    1.936296   -0.841202
+     11          1           0        1.485606    0.063742   -0.524068
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.507601   0.000000
+     3  C    2.543639   1.531113   0.000000
+     4  O    1.187998   2.399619   3.566421   0.000000
+     5  O    1.333130   2.364537   2.787636   2.204872   0.000000
+     6  H    2.102336   1.086887   2.105345   2.997685   2.732920
+     7  H    2.093180   1.081450   2.219947   2.510495   3.242608
+     8  H    2.813002   2.172257   1.082396   3.962716   2.540809
+     9  H    3.468988   2.155520   1.084233   4.436311   3.816687
+    10  H    2.823617   2.173281   1.085144   3.656194   3.054563
+    11  H    1.862171   3.184689   3.686908   2.257277   0.952323
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.752030   0.000000
+     8  H    2.431024   3.103962   0.000000
+     9  H    2.441855   2.544355   1.756799   0.000000
+    10  H    3.026372   2.599773   1.756273   1.753121   0.000000
+    11  H    3.567738   3.935714   3.444016   4.736849   3.809678
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.643564   -0.122689    0.070904
+      2          6           0        0.734034   -0.667387    0.350880
+      3          6           0        1.860828    0.161534   -0.271640
+      4          8           0       -1.582514   -0.767301   -0.267015
+      5          8           0       -0.690314    1.207941    0.137777
+      6          1           0        0.886824   -0.614902    1.425693
+      7          1           0        0.719165   -1.711515    0.069618
+      8          1           0        1.850011    1.178985    0.097492
+      9          1           0        2.820454   -0.280115   -0.027458
+     10          1           0        1.774450    0.191526   -1.352925
+     11          1           0       -1.576073    1.482154   -0.079378
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.4715836           3.9986736           3.0764807
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3616778581 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.59D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999685   -0.020986   -0.002924    0.013449 Ang=  -2.88 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523043.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843057016     A.U. after   12 cycles
+            NFock= 12  Conv=0.74D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000140178    0.016954350   -0.006616398
+      2        6           0.001200407   -0.015234871   -0.004229306
+      3        6          -0.000796269    0.008518014    0.003196756
+      4        8          -0.000139326   -0.005907775    0.002538953
+      5        8           0.001348565   -0.005585360    0.002158613
+      6        1           0.001544148   -0.001519516    0.005511106
+      7        1          -0.002706431    0.002766245   -0.003307218
+      8        1           0.000274998   -0.000120091    0.001473506
+      9        1          -0.000054165    0.000043985    0.000312483
+     10        1          -0.000510644    0.000175660   -0.001181252
+     11        1          -0.000021105   -0.000090640    0.000142757
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016954350 RMS     0.004954910
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008035161 RMS     0.002543636
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00295   0.02186   0.02339   0.04620   0.05368
+     Eigenvalues ---    0.06109   0.06215   0.09965   0.11927   0.15183
+     Eigenvalues ---    0.17134   0.17767   0.18700   0.23309   0.24218
+     Eigenvalues ---    0.30054   0.34722   0.38243   0.40173   0.41751
+     Eigenvalues ---    0.42524   0.44708   0.46148   0.53453   0.56605
+     Eigenvalues ---    1.082191000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.75113595D-03 EMin= 2.95486553D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04498858 RMS(Int)=  0.00188355
+ Iteration  2 RMS(Cart)=  0.00212532 RMS(Int)=  0.00057855
+ Iteration  3 RMS(Cart)=  0.00000283 RMS(Int)=  0.00057855
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057855
+ Iteration  1 RMS(Cart)=  0.00002448 RMS(Int)=  0.00001972
+ Iteration  2 RMS(Cart)=  0.00001394 RMS(Int)=  0.00002200
+ Iteration  3 RMS(Cart)=  0.00000794 RMS(Int)=  0.00002497
+ Iteration  4 RMS(Cart)=  0.00000453 RMS(Int)=  0.00002703
+ Iteration  5 RMS(Cart)=  0.00000258 RMS(Int)=  0.00002829
+ Iteration  6 RMS(Cart)=  0.00000147 RMS(Int)=  0.00002904
+ Iteration  7 RMS(Cart)=  0.00000084 RMS(Int)=  0.00002947
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.84895   0.00108   0.00000   0.00226   0.00226   2.85122
+    R2        2.24499   0.00008   0.00000   0.00027   0.00027   2.24526
+    R3        2.51925  -0.00008   0.00000  -0.00189  -0.00189   2.51736
+    R4        2.89338   0.00042   0.00000  -0.00292  -0.00292   2.89046
+    R5        2.05392   0.00125   0.00000   0.00161   0.00161   2.05553
+    R6        2.04364  -0.00077   0.00000  -0.00008  -0.00008   2.04357
+    R7        2.04543  -0.00104   0.00000  -0.00038  -0.00038   2.04505
+    R8        2.04890   0.00007   0.00000  -0.00023  -0.00023   2.04867
+    R9        2.05063   0.00020   0.00000  -0.00050  -0.00050   2.05013
+   R10        1.79963  -0.00002   0.00000   0.00012   0.00012   1.79975
+    A1        2.18828  -0.00168   0.00000  -0.00507  -0.00662   2.18166
+    A2        1.96422   0.00294   0.00000   0.01125   0.00970   1.97392
+    A3        2.12720  -0.00073   0.00000   0.00187   0.00032   2.12752
+    A4        1.98380   0.00196   0.00000   0.02250   0.02173   2.00553
+    A5        1.86989  -0.00275   0.00000  -0.01113  -0.01280   1.85709
+    A6        1.86290   0.00219   0.00000  -0.00105  -0.00119   1.86172
+    A7        1.84675   0.00610   0.00000   0.06221   0.06216   1.90891
+    A8        2.01205  -0.00699   0.00000  -0.05801  -0.05754   1.95452
+    A9        1.88152  -0.00050   0.00000  -0.01349  -0.01263   1.86889
+   A10        1.94216  -0.00190   0.00000   0.00112   0.00112   1.94328
+   A11        1.91693  -0.00042   0.00000  -0.00121  -0.00121   1.91571
+   A12        1.94069   0.00225   0.00000   0.00192   0.00192   1.94261
+   A13        1.89119   0.00078   0.00000  -0.00014  -0.00014   1.89105
+   A14        1.88919  -0.00015   0.00000  -0.00230  -0.00230   1.88689
+   A15        1.88191  -0.00056   0.00000   0.00054   0.00054   1.88246
+   A16        1.88450  -0.00020   0.00000  -0.00162  -0.00162   1.88288
+    D1        2.35491  -0.00132   0.00000   0.10238   0.10236   2.45727
+    D2       -1.89472   0.00551   0.00000   0.18432   0.18404  -1.71068
+    D3        0.11705   0.00468   0.00000   0.16297   0.16303   0.28008
+    D4       -0.69813  -0.00804   0.00000   0.00000   0.00001  -0.69813
+    D5        1.33542  -0.00121   0.00000   0.08193   0.08169   1.41711
+    D6       -2.93599  -0.00204   0.00000   0.06058   0.06067  -2.87532
+    D7        3.10642   0.00330   0.00000   0.05772   0.05795  -3.11882
+    D8        0.04984  -0.00308   0.00000  -0.04015  -0.04038   0.00945
+    D9        1.04133   0.00118   0.00000   0.02825   0.02871   1.07004
+   D10        3.13542   0.00067   0.00000   0.02800   0.02846  -3.11930
+   D11       -1.06618   0.00112   0.00000   0.02910   0.02956  -1.03662
+   D12       -1.00571  -0.00043   0.00000  -0.01018  -0.01094  -1.01665
+   D13        1.08838  -0.00094   0.00000  -0.01043  -0.01119   1.07718
+   D14       -3.11322  -0.00049   0.00000  -0.00933  -0.01009  -3.12331
+   D15       -3.08308   0.00003   0.00000  -0.00269  -0.00240  -3.08548
+   D16       -0.98899  -0.00048   0.00000  -0.00294  -0.00265  -0.99164
+   D17        1.09260  -0.00002   0.00000  -0.00184  -0.00155   1.09105
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004921     0.000450     NO
+ RMS     Force            0.001748     0.000300     NO
+ Maximum Displacement     0.156154     0.001800     NO
+ RMS     Displacement     0.044430     0.001200     NO
+ Predicted change in Energy=-1.510924D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031827    0.360677    0.581600
+      2          6           0       -1.476709    0.335012    0.570087
+      3          6           0       -2.120963    0.899942   -0.696945
+      4          8           0        0.701818    0.618854    1.528245
+      5          8           0        0.568889    0.042784   -0.595292
+      6          1           0       -1.767123   -0.706478    0.688959
+      7          1           0       -1.802640    0.858969    1.458166
+      8          1           0       -1.831562    0.333178   -1.572256
+      9          1           0       -3.200697    0.861944   -0.607381
+     10          1           0       -1.836557    1.934729   -0.855986
+     11          1           0        1.516217    0.062089   -0.499198
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508798   0.000000
+     3  C    2.561247   1.529568   0.000000
+     4  O    1.188141   2.396792   3.605353   0.000000
+     5  O    1.332129   2.372336   2.824952   2.204299   0.000000
+     6  H    2.094413   1.087738   2.150934   2.925163   2.769052
+     7  H    2.093306   1.081409   2.178879   2.516918   3.241450
+     8  H    2.848169   2.171533   1.082194   4.014066   2.607863
+     9  H    3.480540   2.153189   1.084109   4.455290   3.857583
+    10  H    2.834635   2.173078   1.084879   3.722826   3.071415
+    11  H    1.860294   3.189900   3.737670   2.254719   0.952385
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.744581   0.000000
+     8  H    2.489604   3.075833   0.000000
+     9  H    2.489092   2.494204   1.756448   0.000000
+    10  H    3.060662   2.552197   1.754432   1.753154   0.000000
+    11  H    3.575296   3.934603   3.525984   4.785473   3.856835
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641689   -0.116349    0.034838
+      2          6           0        0.734748   -0.660339    0.328040
+      3          6           0        1.888843    0.165584   -0.242479
+      4          8           0       -1.591339   -0.776157   -0.238102
+      5          8           0       -0.709521    1.210885    0.126581
+      6          1           0        0.823397   -0.704155    1.411273
+      7          1           0        0.748935   -1.679505   -0.033272
+      8          1           0        1.897629    1.166635    0.168574
+      9          1           0        2.833255   -0.309922   -0.003162
+     10          1           0        1.820581    0.244998   -1.322293
+     11          1           0       -1.608325    1.470750   -0.051346
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5794090           3.9432723           3.0254346
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9831383706 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999983   -0.005227    0.002488   -0.001067 Ang=  -0.67 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522986.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844530225     A.U. after   12 cycles
+            NFock= 12  Conv=0.64D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000258852    0.002825394   -0.000946050
+      2        6           0.000275594   -0.002916162   -0.000407761
+      3        6           0.000472117    0.001162362    0.000483207
+      4        8          -0.000326646   -0.000582354    0.000288590
+      5        8          -0.000387109   -0.001121769    0.000347781
+      6        1           0.000115244    0.000071405    0.000348308
+      7        1          -0.000285161    0.000494570   -0.000210041
+      8        1           0.000067442   -0.000034820    0.000120900
+      9        1          -0.000128145   -0.000007297    0.000052512
+     10        1          -0.000033896    0.000062055   -0.000055068
+     11        1          -0.000028293    0.000046617   -0.000022376
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002916162 RMS     0.000818678
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001259397 RMS     0.000382084
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.47D-03 DEPred=-1.51D-03 R= 9.75D-01
+ TightC=F SS=  1.41D+00  RLast= 3.12D-01 DXNew= 2.7941D+00 9.3571D-01
+ Trust test= 9.75D-01 RLast= 3.12D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00295   0.02244   0.02331   0.04638   0.05363
+     Eigenvalues ---    0.06108   0.06211   0.10029   0.11834   0.15184
+     Eigenvalues ---    0.17190   0.17767   0.18576   0.23399   0.24222
+     Eigenvalues ---    0.30075   0.34734   0.38260   0.40167   0.41862
+     Eigenvalues ---    0.42537   0.44729   0.46209   0.53462   0.56610
+     Eigenvalues ---    1.082211000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.24298393D-05 EMin= 2.95420850D-03
+ Quartic linear search produced a step of  0.08611.
+ Iteration  1 RMS(Cart)=  0.00424278 RMS(Int)=  0.00005595
+ Iteration  2 RMS(Cart)=  0.00001999 RMS(Int)=  0.00005382
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005382
+ Iteration  1 RMS(Cart)=  0.00000298 RMS(Int)=  0.00000240
+ Iteration  2 RMS(Cart)=  0.00000170 RMS(Int)=  0.00000267
+ Iteration  3 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000303
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85122  -0.00047   0.00019  -0.00112  -0.00093   2.85029
+    R2        2.24526  -0.00008   0.00002  -0.00013  -0.00010   2.24516
+    R3        2.51736  -0.00020  -0.00016  -0.00040  -0.00057   2.51679
+    R4        2.89046  -0.00022  -0.00025  -0.00009  -0.00034   2.89012
+    R5        2.05553  -0.00006   0.00014  -0.00067  -0.00054   2.05499
+    R6        2.04357   0.00015  -0.00001   0.00063   0.00063   2.04419
+    R7        2.04505  -0.00006  -0.00003  -0.00024  -0.00027   2.04478
+    R8        2.04867   0.00013  -0.00002   0.00053   0.00051   2.04918
+    R9        2.05013   0.00006  -0.00004   0.00023   0.00019   2.05031
+   R10        1.79975  -0.00003   0.00001  -0.00005  -0.00004   1.79971
+    A1        2.18166  -0.00020  -0.00057   0.00005  -0.00067   2.18099
+    A2        1.97392  -0.00039   0.00084  -0.00182  -0.00114   1.97278
+    A3        2.12752   0.00058   0.00003   0.00176   0.00164   2.12916
+    A4        2.00553  -0.00075   0.00187  -0.00471  -0.00291   2.00261
+    A5        1.85709   0.00010  -0.00110   0.00210   0.00085   1.85794
+    A6        1.86172   0.00053  -0.00010   0.00131   0.00117   1.86289
+    A7        1.90891   0.00088   0.00535   0.00097   0.00633   1.91524
+    A8        1.95452  -0.00064  -0.00495  -0.00108  -0.00599   1.94852
+    A9        1.86889  -0.00006  -0.00109   0.00198   0.00097   1.86986
+   A10        1.94328  -0.00019   0.00010  -0.00004   0.00005   1.94334
+   A11        1.91571  -0.00004  -0.00010   0.00053   0.00042   1.91614
+   A12        1.94261   0.00014   0.00016  -0.00079  -0.00062   1.94199
+   A13        1.89105   0.00010  -0.00001   0.00027   0.00026   1.89131
+   A14        1.88689   0.00003  -0.00020   0.00042   0.00022   1.88711
+   A15        1.88246  -0.00003   0.00005  -0.00038  -0.00033   1.88212
+   A16        1.88288   0.00001  -0.00014   0.00068   0.00054   1.88342
+    D1        2.45727  -0.00032   0.00881   0.00113   0.00994   2.46721
+    D2       -1.71068   0.00039   0.01585   0.00093   0.01675  -1.69393
+    D3        0.28008   0.00062   0.01404   0.00475   0.01879   0.29887
+    D4       -0.69813  -0.00126   0.00000   0.00000   0.00000  -0.69813
+    D5        1.41711  -0.00054   0.00703  -0.00020   0.00681   1.42392
+    D6       -2.87532  -0.00032   0.00522   0.00362   0.00885  -2.86646
+    D7       -3.11882   0.00041   0.00499  -0.00167   0.00335  -3.11547
+    D8        0.00945  -0.00050  -0.00348  -0.00277  -0.00627   0.00318
+    D9        1.07004   0.00023   0.00247  -0.00068   0.00183   1.07187
+   D10       -3.11930   0.00019   0.00245  -0.00002   0.00247  -3.11684
+   D11       -1.03662   0.00022   0.00255  -0.00065   0.00194  -1.03468
+   D12       -1.01665  -0.00005  -0.00094  -0.00095  -0.00196  -1.01862
+   D13        1.07718  -0.00008  -0.00096  -0.00029  -0.00133   1.07586
+   D14       -3.12331  -0.00005  -0.00087  -0.00092  -0.00186  -3.12517
+   D15       -3.08548  -0.00015  -0.00021  -0.00338  -0.00355  -3.08903
+   D16       -0.99164  -0.00019  -0.00023  -0.00272  -0.00291  -0.99455
+   D17        1.09105  -0.00016  -0.00013  -0.00335  -0.00345   1.08760
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000759     0.000450     NO
+ RMS     Force            0.000248     0.000300     YES
+ Maximum Displacement     0.013178     0.001800     NO
+ RMS     Displacement     0.004245     0.001200     NO
+ Predicted change in Energy=-1.514989D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031059    0.362403    0.580907
+      2          6           0       -1.476932    0.333285    0.570580
+      3          6           0       -2.119386    0.898803   -0.696883
+      4          8           0        0.700692    0.611881    1.530065
+      5          8           0        0.566398    0.046829   -0.597054
+      6          1           0       -1.765737   -0.707634    0.695616
+      7          1           0       -1.804785    0.863405    1.454689
+      8          1           0       -1.829271    0.332290   -1.571942
+      9          1           0       -3.199548    0.862008   -0.608726
+     10          1           0       -1.833873    1.933563   -0.854790
+     11          1           0        1.513883    0.064866   -0.502460
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508308   0.000000
+     3  C    2.558297   1.529386   0.000000
+     4  O    1.188086   2.395886   3.604783   0.000000
+     5  O    1.331829   2.370786   2.819444   2.204984   0.000000
+     6  H    2.094425   1.087454   2.155171   2.919024   2.771113
+     7  H    2.093997   1.081741   2.174739   2.519199   3.240210
+     8  H    2.845434   2.171300   1.082050   4.012646   2.602139
+     9  H    3.478743   2.153536   1.084378   4.455206   3.853181
+    10  H    2.829795   2.172550   1.084979   3.722686   3.063902
+    11  H    1.860370   3.188799   3.732813   2.256471   0.952366
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.745246   0.000000
+     8  H    2.495456   3.072975   0.000000
+     9  H    2.494173   2.490592   1.756714   0.000000
+    10  H    3.063384   2.545540   1.754538   1.753239   0.000000
+    11  H    3.576039   3.934673   3.520225   4.781544   3.850147
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.641095   -0.115553    0.031589
+      2          6           0        0.733110   -0.662783    0.326704
+      3          6           0        1.887157    0.165137   -0.240522
+      4          8           0       -1.593122   -0.774064   -0.235908
+      5          8           0       -0.705097    1.211320    0.126883
+      6          1           0        0.817226   -0.716454    1.409571
+      7          1           0        0.750365   -1.678495   -0.045039
+      8          1           0        1.896184    1.164408    0.174457
+      9          1           0        2.831939   -0.311598   -0.003908
+     10          1           0        1.818193    0.248621   -1.320084
+     11          1           0       -1.603188    1.474665   -0.049417
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.5840498           3.9499204           3.0280926
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0396691448 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.64D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.000953   -0.000015    0.000684 Ang=  -0.13 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15523013.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844545113     A.U. after    9 cycles
+            NFock=  9  Conv=0.74D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000018728    0.001023414   -0.000062699
+      2        6          -0.000017649   -0.001003036   -0.000333339
+      3        6          -0.000074490    0.000611341    0.000310296
+      4        8           0.000025711    0.000031128   -0.000019152
+      5        8           0.000029115   -0.000615353    0.000169134
+      6        1          -0.000027360    0.000023619    0.000004257
+      7        1           0.000029434   -0.000004214   -0.000005921
+      8        1           0.000006685   -0.000020039   -0.000042838
+      9        1           0.000032861   -0.000014584   -0.000007423
+     10        1           0.000000829   -0.000037072   -0.000011019
+     11        1           0.000013592    0.000004796   -0.000001294
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001023414 RMS     0.000304632
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000644345 RMS     0.000151443
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.49D-05 DEPred=-1.51D-05 R= 9.83D-01
+ TightC=F SS=  1.41D+00  RLast= 3.25D-02 DXNew= 2.7941D+00 9.7601D-02
+ Trust test= 9.83D-01 RLast= 3.25D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00296   0.02187   0.02324   0.04676   0.05379
+     Eigenvalues ---    0.06109   0.06219   0.10026   0.11891   0.15188
+     Eigenvalues ---    0.17266   0.17774   0.18586   0.23588   0.24226
+     Eigenvalues ---    0.30069   0.34734   0.38259   0.40217   0.42087
+     Eigenvalues ---    0.42756   0.44750   0.46219   0.53460   0.56624
+     Eigenvalues ---    1.082231000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.46863691D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98404    0.01596
+ Iteration  1 RMS(Cart)=  0.00033386 RMS(Int)=  0.00000015
+ Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.00000040
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85029   0.00006   0.00001   0.00012   0.00013   2.85042
+    R2        2.24516   0.00001   0.00000   0.00001   0.00001   2.24516
+    R3        2.51679   0.00001   0.00001   0.00003   0.00003   2.51683
+    R4        2.89012   0.00001   0.00001  -0.00000   0.00000   2.89012
+    R5        2.05499  -0.00001   0.00001  -0.00007  -0.00006   2.05493
+    R6        2.04419  -0.00002  -0.00001  -0.00002  -0.00003   2.04417
+    R7        2.04478   0.00005   0.00000   0.00013   0.00013   2.04491
+    R8        2.04918  -0.00003  -0.00001  -0.00008  -0.00009   2.04909
+    R9        2.05031  -0.00003  -0.00000  -0.00008  -0.00008   2.05023
+   R10        1.79971   0.00001   0.00000   0.00002   0.00002   1.79973
+    A1        2.18099   0.00002   0.00001   0.00000   0.00001   2.18101
+    A2        1.97278   0.00002   0.00002   0.00008   0.00010   1.97288
+    A3        2.12916  -0.00005  -0.00003  -0.00007  -0.00010   2.12906
+    A4        2.00261   0.00005   0.00005   0.00012   0.00017   2.00278
+    A5        1.85794   0.00001  -0.00001   0.00036   0.00034   1.85828
+    A6        1.86289  -0.00003  -0.00002  -0.00037  -0.00039   1.86250
+    A7        1.91524   0.00023  -0.00010   0.00008  -0.00002   1.91522
+    A8        1.94852  -0.00025   0.00010  -0.00012  -0.00002   1.94850
+    A9        1.86986   0.00000  -0.00002  -0.00007  -0.00009   1.86977
+   A10        1.94334   0.00001  -0.00000  -0.00000  -0.00000   1.94334
+   A11        1.91614  -0.00000  -0.00001  -0.00003  -0.00003   1.91611
+   A12        1.94199   0.00001   0.00001   0.00011   0.00012   1.94210
+   A13        1.89131  -0.00001  -0.00000  -0.00011  -0.00011   1.89120
+   A14        1.88711  -0.00001  -0.00000  -0.00012  -0.00012   1.88700
+   A15        1.88212   0.00001   0.00001   0.00014   0.00015   1.88227
+   A16        1.88342   0.00000  -0.00001  -0.00002  -0.00003   1.88340
+    D1        2.46721  -0.00029  -0.00016  -0.00048  -0.00064   2.46657
+    D2       -1.69393   0.00003  -0.00027  -0.00004  -0.00031  -1.69424
+    D3        0.29887   0.00002  -0.00030  -0.00013  -0.00043   0.29844
+    D4       -0.69813  -0.00064  -0.00000   0.00000  -0.00000  -0.69813
+    D5        1.42392  -0.00032  -0.00011   0.00044   0.00033   1.42425
+    D6       -2.86646  -0.00033  -0.00014   0.00035   0.00021  -2.86626
+    D7       -3.11547   0.00017  -0.00005  -0.00046  -0.00051  -3.11598
+    D8        0.00318  -0.00018   0.00010   0.00001   0.00011   0.00329
+    D9        1.07187   0.00014  -0.00003   0.00053   0.00050   1.07238
+   D10       -3.11684   0.00013  -0.00004   0.00038   0.00034  -3.11649
+   D11       -1.03468   0.00014  -0.00003   0.00061   0.00058  -1.03411
+   D12       -1.01862  -0.00007   0.00003  -0.00007  -0.00004  -1.01866
+   D13        1.07586  -0.00008   0.00002  -0.00022  -0.00020   1.07566
+   D14       -3.12517  -0.00007   0.00003   0.00000   0.00003  -3.12514
+   D15       -3.08903  -0.00006   0.00006   0.00004   0.00010  -3.08893
+   D16       -0.99455  -0.00007   0.00005  -0.00011  -0.00006  -0.99462
+   D17        1.08760  -0.00006   0.00006   0.00011   0.00017   1.08777
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000059     0.000450     YES
+ RMS     Force            0.000023     0.000300     YES
+ Maximum Displacement     0.000958     0.001800     YES
+ RMS     Displacement     0.000334     0.001200     YES
+ Predicted change in Energy=-7.579769D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5083         -DE/DX =    0.0001              !
+ ! R2    R(1,4)                  1.1881         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3318         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5294         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0875         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0817         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.082          -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0844         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.085          -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.9617         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.0319         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              121.9921         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              114.7412         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.4522         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.7358         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.735          -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.642          -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              107.1351         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.3451         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7867         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.2676         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.364          -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.1237         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.8376         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.9122         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            141.3605         -DE/DX =   -0.0003              !
+ ! D2    D(4,1,2,6)            -97.055          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             17.124          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -39.9998         -DE/DX =   -0.0006              !
+ ! D5    D(5,1,2,6)             81.5847         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)           -164.2362         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -178.5032         -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.1824         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             61.4138         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.5815         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.2829         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -58.3624         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             61.6422         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.0592         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -176.9884         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -56.9838         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            62.3149         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02496128 RMS(Int)=  0.02009408
+ Iteration  2 RMS(Cart)=  0.00055602 RMS(Int)=  0.02008970
+ Iteration  3 RMS(Cart)=  0.00000127 RMS(Int)=  0.02008970
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02008970
+ Iteration  1 RMS(Cart)=  0.01418815 RMS(Int)=  0.01144917
+ Iteration  2 RMS(Cart)=  0.00808386 RMS(Int)=  0.01277153
+ Iteration  3 RMS(Cart)=  0.00460703 RMS(Int)=  0.01449705
+ Iteration  4 RMS(Cart)=  0.00262615 RMS(Int)=  0.01569597
+ Iteration  5 RMS(Cart)=  0.00149722 RMS(Int)=  0.01643329
+ Iteration  6 RMS(Cart)=  0.00085368 RMS(Int)=  0.01686869
+ Iteration  7 RMS(Cart)=  0.00048677 RMS(Int)=  0.01712144
+ Iteration  8 RMS(Cart)=  0.00027757 RMS(Int)=  0.01726695
+ Iteration  9 RMS(Cart)=  0.00015828 RMS(Int)=  0.01735036
+ Iteration 10 RMS(Cart)=  0.00009026 RMS(Int)=  0.01739807
+ Iteration 11 RMS(Cart)=  0.00005147 RMS(Int)=  0.01742531
+ Iteration 12 RMS(Cart)=  0.00002935 RMS(Int)=  0.01744087
+ Iteration 13 RMS(Cart)=  0.00001674 RMS(Int)=  0.01744974
+ Iteration 14 RMS(Cart)=  0.00000954 RMS(Int)=  0.01745480
+ Iteration 15 RMS(Cart)=  0.00000544 RMS(Int)=  0.01745769
+ Iteration 16 RMS(Cart)=  0.00000310 RMS(Int)=  0.01745934
+ Iteration 17 RMS(Cart)=  0.00000177 RMS(Int)=  0.01746028
+ Iteration 18 RMS(Cart)=  0.00000101 RMS(Int)=  0.01746081
+ Iteration 19 RMS(Cart)=  0.00000058 RMS(Int)=  0.01746112
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025172    0.322137    0.597482
+      2          6           0       -1.482893    0.358368    0.593718
+      3          6           0       -2.104353    0.880705   -0.702529
+      4          8           0        0.709227    0.527956    1.546933
+      5          8           0        0.543397    0.126089   -0.614218
+      6          1           0       -1.818177   -0.671586    0.691372
+      7          1           0       -1.780336    0.878941    1.494150
+      8          1           0       -1.817739    0.271829   -1.550074
+      9          1           0       -3.185669    0.867381   -0.622474
+     10          1           0       -1.798307    1.902353   -0.902175
+     11          1           0        1.492177    0.137527   -0.532186
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.508505   0.000000
+     3  C    2.556737   1.529479   0.000000
+     4  O    1.188171   2.396408   3.619495   0.000000
+     5  O    1.332370   2.370425   2.754601   2.204443   0.000000
+     6  H    2.096243   1.087546   2.105817   2.925518   2.813873
+     7  H    2.091388   1.081779   2.220448   2.514737   3.226723
+     8  H    2.830345   2.171510   1.082225   4.005323   2.544019
+     9  H    3.477799   2.153523   1.084357   4.471214   3.802041
+    10  H    2.840973   2.172803   1.085030   3.764947   2.953238
+    11  H    1.860734   3.188647   3.676460   2.255699   0.952388
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.746430   0.000000
+     8  H    2.431895   3.104398   0.000000
+     9  H    2.442262   2.540707   1.756803   0.000000
+    10  H    3.027367   2.605777   1.754640   1.753332   0.000000
+    11  H    3.620801   3.919831   3.465498   4.735301   3.752170
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.649377   -0.114902    0.057333
+      2          6           0        0.718993   -0.716161    0.261395
+      3          6           0        1.878012    0.162920   -0.211042
+      4          8           0       -1.629875   -0.728970   -0.213395
+      5          8           0       -0.646204    1.216182    0.115764
+      6          1           0        0.850284   -0.831328    1.334826
+      7          1           0        0.685342   -1.709478   -0.165728
+      8          1           0        1.888501    1.112940    0.307188
+      9          1           0        2.820246   -0.339504   -0.022378
+     10          1           0        1.813845    0.360242   -1.276047
+     11          1           0       -1.535353    1.518293   -0.042933
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7063387           3.9904369           3.0266967
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.3162949172 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.53D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999825   -0.015216   -0.002160    0.010651 Ang=  -2.14 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522999.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842802144     A.U. after   12 cycles
+            NFock= 12  Conv=0.72D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000481703    0.017862198   -0.004258554
+      2        6           0.000641678   -0.016188057   -0.004642772
+      3        6          -0.000602262    0.008956433    0.003067056
+      4        8          -0.000291590   -0.006113750    0.001623532
+      5        8           0.001087991   -0.005855379    0.001495073
+      6        1           0.001468819   -0.001209436    0.005579259
+      7        1          -0.002533695    0.002718616   -0.003357584
+      8        1           0.000341434   -0.000166541    0.001322425
+      9        1          -0.000055281   -0.000013145    0.000239772
+     10        1          -0.000532638    0.000045956   -0.001164614
+     11        1          -0.000006160   -0.000036895    0.000096408
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017862198 RMS     0.005083172
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007916398 RMS     0.002507113
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00296   0.02181   0.02324   0.04662   0.05394
+     Eigenvalues ---    0.06108   0.06219   0.10026   0.11904   0.15187
+     Eigenvalues ---    0.17254   0.17761   0.18619   0.23551   0.24205
+     Eigenvalues ---    0.30058   0.34732   0.38255   0.40216   0.42082
+     Eigenvalues ---    0.42750   0.44747   0.46206   0.53454   0.56624
+     Eigenvalues ---    1.082211000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.69038375D-03 EMin= 2.95619340D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04255244 RMS(Int)=  0.00173707
+ Iteration  2 RMS(Cart)=  0.00199292 RMS(Int)=  0.00055233
+ Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.00055232
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055232
+ Iteration  1 RMS(Cart)=  0.00001761 RMS(Int)=  0.00001469
+ Iteration  2 RMS(Cart)=  0.00001005 RMS(Int)=  0.00001639
+ Iteration  3 RMS(Cart)=  0.00000573 RMS(Int)=  0.00001861
+ Iteration  4 RMS(Cart)=  0.00000327 RMS(Int)=  0.00002015
+ Iteration  5 RMS(Cart)=  0.00000187 RMS(Int)=  0.00002109
+ Iteration  6 RMS(Cart)=  0.00000106 RMS(Int)=  0.00002165
+ Iteration  7 RMS(Cart)=  0.00000061 RMS(Int)=  0.00002198
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85066   0.00113   0.00000   0.00270   0.00270   2.85337
+    R2        2.24532   0.00007   0.00000   0.00021   0.00021   2.24553
+    R3        2.51781  -0.00016   0.00000  -0.00213  -0.00213   2.51568
+    R4        2.89030   0.00042   0.00000  -0.00296  -0.00296   2.88734
+    R5        2.05516   0.00119   0.00000   0.00069   0.00069   2.05585
+    R6        2.04427  -0.00079   0.00000   0.00021   0.00021   2.04447
+    R7        2.04511  -0.00085   0.00000   0.00060   0.00060   2.04571
+    R8        2.04914   0.00007   0.00000  -0.00043  -0.00043   2.04871
+    R9        2.05041   0.00011   0.00000  -0.00109  -0.00109   2.04932
+   R10        1.79975   0.00000   0.00000   0.00019   0.00019   1.79994
+    A1        2.18143  -0.00156   0.00000  -0.00514  -0.00651   2.17492
+    A2        1.97154   0.00279   0.00000   0.01010   0.00872   1.98026
+    A3        2.12737  -0.00075   0.00000   0.00190   0.00052   2.12789
+    A4        2.00041   0.00193   0.00000   0.01928   0.01840   2.01881
+    A5        1.86005  -0.00270   0.00000  -0.00823  -0.00988   1.85017
+    A6        1.85913   0.00215   0.00000  -0.00158  -0.00188   1.85725
+    A7        1.84862   0.00605   0.00000   0.06379   0.06371   1.91233
+    A8        2.01459  -0.00688   0.00000  -0.05939  -0.05894   1.95565
+    A9        1.87154  -0.00052   0.00000  -0.01216  -0.01121   1.86033
+   A10        1.94333  -0.00191   0.00000   0.00031   0.00031   1.94364
+   A11        1.91603  -0.00035   0.00000  -0.00082  -0.00082   1.91521
+   A12        1.94217   0.00224   0.00000   0.00272   0.00272   1.94489
+   A13        1.89125   0.00073   0.00000  -0.00104  -0.00104   1.89021
+   A14        1.88699  -0.00015   0.00000  -0.00290  -0.00290   1.88408
+   A15        1.88223  -0.00055   0.00000   0.00167   0.00167   1.88390
+   A16        1.88323  -0.00016   0.00000  -0.00126  -0.00126   1.88197
+    D1        2.53789  -0.00133   0.00000   0.09624   0.09620   2.63409
+    D2       -1.70651   0.00544   0.00000   0.18055   0.18030  -1.52621
+    D3        0.28745   0.00460   0.00000   0.16219   0.16227   0.44971
+    D4       -0.52360  -0.00792   0.00000   0.00000   0.00000  -0.52360
+    D5        1.51519  -0.00115   0.00000   0.08431   0.08411   1.59929
+    D6       -2.77404  -0.00199   0.00000   0.06595   0.06607  -2.70797
+    D7        3.11740   0.00320   0.00000   0.04898   0.04919  -3.11659
+    D8        0.05310  -0.00311   0.00000  -0.04349  -0.04370   0.00940
+    D9        1.04100   0.00126   0.00000   0.02800   0.02839   1.06939
+   D10        3.13533   0.00072   0.00000   0.02635   0.02675  -3.12111
+   D11       -1.06552   0.00122   0.00000   0.02962   0.03002  -1.03551
+   D12       -1.00433  -0.00048   0.00000  -0.01478  -0.01554  -1.01987
+   D13        1.09000  -0.00102   0.00000  -0.01642  -0.01718   1.07282
+   D14       -3.11085  -0.00052   0.00000  -0.01315  -0.01391  -3.12476
+   D15       -3.07199  -0.00004   0.00000  -0.00935  -0.00898  -3.08097
+   D16       -0.97766  -0.00058   0.00000  -0.01099  -0.01063  -0.98829
+   D17        1.10468  -0.00007   0.00000  -0.00773  -0.00736   1.09732
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004870     0.000450     NO
+ RMS     Force            0.001721     0.000300     NO
+ Maximum Displacement     0.155635     0.001800     NO
+ RMS     Displacement     0.042086     0.001200     NO
+ Predicted change in Energy=-1.474637D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.032745    0.335593    0.588598
+      2          6           0       -1.477024    0.352935    0.574265
+      3          6           0       -2.120735    0.879981   -0.707287
+      4          8           0        0.699800    0.445597    1.565816
+      5          8           0        0.572250    0.162976   -0.616118
+      6          1           0       -1.790467   -0.675027    0.743370
+      7          1           0       -1.784535    0.916813    1.444874
+      8          1           0       -1.853636    0.271464   -1.561842
+      9          1           0       -3.200060    0.869460   -0.605898
+     10          1           0       -1.814596    1.899538   -0.914230
+     11          1           0        1.518758    0.142370   -0.511548
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509937   0.000000
+     3  C    2.571605   1.527912   0.000000
+     4  O    1.188283   2.393809   3.648438   0.000000
+     5  O    1.331242   2.377524   2.788293   2.203855   0.000000
+     6  H    2.090313   1.087910   2.152099   2.851954   2.851822
+     7  H    2.091299   1.081888   2.178573   2.531520   3.220310
+     8  H    2.861282   2.170582   1.082543   4.041361   2.605971
+     9  H    3.487529   2.151379   1.084128   4.483849   3.837910
+    10  H    2.849050   2.172914   1.084455   3.819261   2.966742
+    11  H    1.859003   3.193437   3.718641   2.253459   0.952489
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.739569   0.000000
+     8  H    2.492757   3.075970   0.000000
+     9  H    2.488557   2.492311   1.756214   0.000000
+    10  H    3.062125   2.555782   1.752584   1.753751   0.000000
+    11  H    3.632344   3.916515   3.534519   4.775438   3.789596
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.648008   -0.109757    0.023639
+      2          6           0        0.721384   -0.707328    0.241774
+      3          6           0        1.900285    0.166516   -0.183789
+      4          8           0       -1.633863   -0.739515   -0.184953
+      5          8           0       -0.665582    1.218875    0.105074
+      6          1           0        0.790273   -0.918746    1.306718
+      7          1           0        0.721542   -1.663884   -0.263678
+      8          1           0        1.923715    1.095124    0.372121
+      9          1           0        2.830345   -0.360994   -0.004746
+     10          1           0        1.852286    0.410076   -1.239449
+     11          1           0       -1.564572    1.506953   -0.021671
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7816885           3.9455469           2.9874551
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       179.9983483876 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.62D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999983   -0.005225    0.002082   -0.001616 Ang=  -0.67 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844247441     A.U. after   12 cycles
+            NFock= 12  Conv=0.60D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000170961    0.002932644   -0.000886955
+      2        6           0.000413128   -0.002939022   -0.000213201
+      3        6           0.000579591    0.000888288    0.000063317
+      4        8          -0.000369219   -0.000575886    0.000252516
+      5        8          -0.000202142   -0.001184298    0.000189894
+      6        1           0.000071757    0.000131423    0.000398120
+      7        1          -0.000401195    0.000424485   -0.000153792
+      8        1          -0.000009077    0.000065648    0.000257253
+      9        1          -0.000192520    0.000048896    0.000086523
+     10        1          -0.000011351    0.000184853    0.000041910
+     11        1          -0.000049934    0.000022968   -0.000035587
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002939022 RMS     0.000818611
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001307679 RMS     0.000393342
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.47D-03 R= 9.80D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2720D-01
+ Trust test= 9.80D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00295   0.02227   0.02325   0.04683   0.05380
+     Eigenvalues ---    0.06110   0.06214   0.10078   0.11805   0.15187
+     Eigenvalues ---    0.17316   0.17755   0.18554   0.23615   0.24172
+     Eigenvalues ---    0.30068   0.34742   0.38278   0.40211   0.42133
+     Eigenvalues ---    0.42816   0.44763   0.46251   0.53452   0.56627
+     Eigenvalues ---    1.082221000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.22731934D-05 EMin= 2.95490653D-03
+ Quartic linear search produced a step of  0.08766.
+ Iteration  1 RMS(Cart)=  0.00427538 RMS(Int)=  0.00005462
+ Iteration  2 RMS(Cart)=  0.00001992 RMS(Int)=  0.00005250
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005250
+ Iteration  1 RMS(Cart)=  0.00000225 RMS(Int)=  0.00000188
+ Iteration  2 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000210
+ Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000238
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85337  -0.00047   0.00024  -0.00131  -0.00107   2.85230
+    R2        2.24553  -0.00005   0.00002  -0.00005  -0.00003   2.24550
+    R3        2.51568  -0.00009  -0.00019  -0.00035  -0.00054   2.51514
+    R4        2.88734  -0.00012  -0.00026   0.00034   0.00008   2.88741
+    R5        2.05585  -0.00008   0.00006  -0.00063  -0.00057   2.05529
+    R6        2.04447   0.00021   0.00002   0.00074   0.00075   2.04523
+    R7        2.04571  -0.00024   0.00005  -0.00076  -0.00071   2.04500
+    R8        2.04871   0.00020  -0.00004   0.00068   0.00064   2.04935
+    R9        2.04932   0.00016  -0.00010   0.00051   0.00042   2.04974
+   R10        1.79994  -0.00005   0.00002  -0.00012  -0.00011   1.79984
+    A1        2.17492  -0.00040  -0.00057  -0.00092  -0.00162   2.17330
+    A2        1.98026  -0.00010   0.00076  -0.00058   0.00005   1.98031
+    A3        2.12789   0.00049   0.00005   0.00149   0.00141   2.12929
+    A4        2.01881  -0.00081   0.00161  -0.00481  -0.00328   2.01553
+    A5        1.85017   0.00013  -0.00087   0.00259   0.00158   1.85175
+    A6        1.85725   0.00062  -0.00017   0.00216   0.00195   1.85919
+    A7        1.91233   0.00091   0.00558   0.00088   0.00647   1.91880
+    A8        1.95565  -0.00066  -0.00517  -0.00112  -0.00625   1.94941
+    A9        1.86033  -0.00012  -0.00098   0.00089  -0.00000   1.86032
+   A10        1.94364  -0.00012   0.00003   0.00063   0.00066   1.94430
+   A11        1.91521  -0.00005  -0.00007   0.00026   0.00019   1.91540
+   A12        1.94489  -0.00001   0.00024  -0.00187  -0.00163   1.94326
+   A13        1.89021   0.00010  -0.00009   0.00070   0.00060   1.89081
+   A14        1.88408   0.00010  -0.00025   0.00113   0.00087   1.88496
+   A15        1.88390  -0.00001   0.00015  -0.00082  -0.00068   1.88323
+   A16        1.88197   0.00005  -0.00011   0.00066   0.00055   1.88252
+    D1        2.63409  -0.00034   0.00843   0.00085   0.00928   2.64337
+    D2       -1.52621   0.00040   0.01581   0.00086   0.01664  -1.50957
+    D3        0.44971   0.00059   0.01422   0.00396   0.01819   0.46791
+    D4       -0.52360  -0.00131   0.00000   0.00000   0.00000  -0.52360
+    D5        1.59929  -0.00056   0.00737   0.00001   0.00736   1.60665
+    D6       -2.70797  -0.00037   0.00579   0.00311   0.00892  -2.69905
+    D7       -3.11659   0.00045   0.00431  -0.00080   0.00354  -3.11305
+    D8        0.00940  -0.00049  -0.00383  -0.00165  -0.00551   0.00389
+    D9        1.06939   0.00022   0.00249   0.00015   0.00267   1.07206
+   D10       -3.12111   0.00023   0.00234   0.00160   0.00397  -3.11714
+   D11       -1.03551   0.00018   0.00263  -0.00044   0.00222  -1.03329
+   D12       -1.01987  -0.00008  -0.00136  -0.00061  -0.00204  -1.02191
+   D13        1.07282  -0.00007  -0.00151   0.00084  -0.00074   1.07208
+   D14       -3.12476  -0.00012  -0.00122  -0.00120  -0.00249  -3.12725
+   D15       -3.08097  -0.00012  -0.00079  -0.00159  -0.00234  -3.08331
+   D16       -0.98829  -0.00010  -0.00093  -0.00015  -0.00104  -0.98932
+   D17        1.09732  -0.00015  -0.00064  -0.00219  -0.00279   1.09453
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000817     0.000450     NO
+ RMS     Force            0.000252     0.000300     YES
+ Maximum Displacement     0.013722     0.001800     NO
+ RMS     Displacement     0.004279     0.001200     NO
+ Predicted change in Energy=-1.531521D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031994    0.337172    0.587530
+      2          6           0       -1.477261    0.350860    0.574851
+      3          6           0       -2.119102    0.878512   -0.707437
+      4          8           0        0.698143    0.438864    1.566247
+      5          8           0        0.570553    0.167198   -0.617669
+      6          1           0       -1.789642   -0.675988    0.750631
+      7          1           0       -1.787214    0.920728    1.441180
+      8          1           0       -1.852241    0.270288   -1.561801
+      9          1           0       -3.198863    0.870443   -0.606835
+     10          1           0       -1.810972    1.898089   -0.912473
+     11          1           0        1.517105    0.145535   -0.514225
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509371   0.000000
+     3  C    2.568503   1.527953   0.000000
+     4  O    1.188268   2.392278   3.646889   0.000000
+     5  O    1.330955   2.376843   2.783572   2.204443   0.000000
+     6  H    2.090802   1.087611   2.156613   2.845557   2.855473
+     7  H    2.092553   1.082287   2.174509   2.534726   3.219586
+     8  H    2.859099   2.170803   1.082169   4.039501   2.602297
+     9  H    3.485589   2.151805   1.084467   4.482768   3.834472
+    10  H    2.843061   2.171961   1.084676   3.816942   2.958810
+    11  H    1.859070   3.192879   3.714376   2.255017   0.952434
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.739646   0.000000
+     8  H    2.499340   3.073304   0.000000
+     9  H    2.494007   2.487901   1.756570   0.000000
+    10  H    3.064677   2.548624   1.753017   1.753771   0.000000
+    11  H    3.634464   3.917021   3.530648   4.772256   3.782347
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.647235   -0.108906    0.020634
+      2          6           0        0.719951   -0.709416    0.240614
+      3          6           0        1.898417    0.166701   -0.181614
+      4          8           0       -1.634395   -0.738305   -0.182720
+      5          8           0       -0.662478    1.219284    0.105018
+      6          1           0        0.784561   -0.930958    1.303460
+      7          1           0        0.724505   -1.661366   -0.274280
+      8          1           0        1.922381    1.092727    0.377843
+      9          1           0        2.829060   -0.361817   -0.006568
+     10          1           0        1.848605    0.413670   -1.236624
+     11          1           0       -1.560919    1.509634   -0.020008
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.7808469           3.9528636           2.9902806
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0500773086 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.63D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000850    0.000011    0.000414 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522943.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.844262294     A.U. after   10 cycles
+            NFock= 10  Conv=0.41D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000032082    0.001151365    0.000053814
+      2        6          -0.000030007   -0.001095924   -0.000397260
+      3        6          -0.000044487    0.000604336    0.000268188
+      4        8           0.000067269    0.000024440    0.000015553
+      5        8          -0.000005141   -0.000693810    0.000074114
+      6        1           0.000002598    0.000035254   -0.000003980
+      7        1           0.000025919   -0.000004044    0.000007945
+      8        1          -0.000004417   -0.000005424   -0.000012460
+      9        1           0.000010427   -0.000003456   -0.000012329
+     10        1          -0.000007528   -0.000013271   -0.000000933
+     11        1           0.000017451    0.000000533    0.000007347
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001151365 RMS     0.000331379
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000696079 RMS     0.000164084
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.49D-05 DEPred=-1.53D-05 R= 9.70D-01
+ TightC=F SS=  1.41D+00  RLast= 3.22D-02 DXNew= 2.7941D+00 9.6490D-02
+ Trust test= 9.70D-01 RLast= 3.22D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00295   0.02177   0.02325   0.04695   0.05384
+     Eigenvalues ---    0.06108   0.06229   0.10102   0.11804   0.15196
+     Eigenvalues ---    0.17411   0.17767   0.18548   0.24111   0.24257
+     Eigenvalues ---    0.30068   0.34755   0.38261   0.40250   0.42198
+     Eigenvalues ---    0.42999   0.44806   0.46334   0.53466   0.56636
+     Eigenvalues ---    1.082531000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.20813121D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98382    0.01618
+ Iteration  1 RMS(Cart)=  0.00032289 RMS(Int)=  0.00000014
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000030
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85230   0.00004   0.00002   0.00007   0.00008   2.85238
+    R2        2.24550   0.00005   0.00000   0.00003   0.00003   2.24554
+    R3        2.51514   0.00002   0.00001   0.00006   0.00006   2.51520
+    R4        2.88741   0.00002  -0.00000  -0.00001  -0.00002   2.88740
+    R5        2.05529  -0.00003   0.00001  -0.00009  -0.00008   2.05521
+    R6        2.04523  -0.00000  -0.00001   0.00001   0.00000   2.04523
+    R7        2.04500   0.00001   0.00001   0.00004   0.00006   2.04506
+    R8        2.04935  -0.00001  -0.00001  -0.00003  -0.00004   2.04930
+    R9        2.04974  -0.00001  -0.00001  -0.00003  -0.00004   2.04970
+   R10        1.79984   0.00002   0.00000   0.00003   0.00003   1.79987
+    A1        2.17330   0.00005   0.00003   0.00015   0.00018   2.17347
+    A2        1.98031  -0.00001  -0.00000  -0.00006  -0.00006   1.98025
+    A3        2.12929  -0.00005  -0.00002  -0.00009  -0.00011   2.12918
+    A4        2.01553   0.00010   0.00005   0.00037   0.00043   2.01595
+    A5        1.85175  -0.00003  -0.00003  -0.00003  -0.00005   1.85170
+    A6        1.85919  -0.00004  -0.00003  -0.00028  -0.00031   1.85889
+    A7        1.91880   0.00024  -0.00010   0.00003  -0.00008   1.91872
+    A8        1.94941  -0.00027   0.00010  -0.00005   0.00005   1.94946
+    A9        1.86032   0.00001   0.00000  -0.00008  -0.00008   1.86024
+   A10        1.94430   0.00001  -0.00001   0.00003   0.00002   1.94432
+   A11        1.91540   0.00001  -0.00000   0.00000   0.00000   1.91540
+   A12        1.94326   0.00001   0.00003   0.00007   0.00009   1.94335
+   A13        1.89081  -0.00001  -0.00001  -0.00008  -0.00009   1.89072
+   A14        1.88496  -0.00000  -0.00001  -0.00003  -0.00004   1.88491
+   A15        1.88323  -0.00001   0.00001   0.00001   0.00002   1.88325
+   A16        1.88252  -0.00001  -0.00001  -0.00006  -0.00006   1.88245
+    D1        2.64337  -0.00030  -0.00015  -0.00015  -0.00030   2.64306
+    D2       -1.50957   0.00005  -0.00027   0.00010  -0.00017  -1.50974
+    D3        0.46791   0.00002  -0.00029  -0.00013  -0.00042   0.46749
+    D4       -0.52360  -0.00070  -0.00000   0.00000  -0.00000  -0.52360
+    D5        1.60665  -0.00035  -0.00012   0.00025   0.00013   1.60679
+    D6       -2.69905  -0.00038  -0.00014   0.00003  -0.00012  -2.69917
+    D7       -3.11305   0.00019  -0.00006  -0.00011  -0.00016  -3.11322
+    D8        0.00389  -0.00019   0.00009   0.00005   0.00013   0.00403
+    D9        1.07206   0.00014  -0.00004  -0.00026  -0.00030   1.07175
+   D10       -3.11714   0.00013  -0.00006  -0.00034  -0.00041  -3.11755
+   D11       -1.03329   0.00014  -0.00004  -0.00028  -0.00032  -1.03361
+   D12       -1.02191  -0.00007   0.00003  -0.00050  -0.00047  -1.02238
+   D13        1.07208  -0.00008   0.00001  -0.00059  -0.00058   1.07150
+   D14       -3.12725  -0.00007   0.00004  -0.00053  -0.00049  -3.12774
+   D15       -3.08331  -0.00006   0.00004  -0.00039  -0.00035  -3.08366
+   D16       -0.98932  -0.00007   0.00002  -0.00047  -0.00046  -0.98978
+   D17        1.09453  -0.00007   0.00005  -0.00041  -0.00037   1.09416
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000101     0.000450     YES
+ RMS     Force            0.000027     0.000300     YES
+ Maximum Displacement     0.001093     0.001800     YES
+ RMS     Displacement     0.000323     0.001200     YES
+ Predicted change in Energy=-6.234898D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5094         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1883         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.331          -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.528          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0876         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0823         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0822         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0845         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0847         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9524         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.5207         -DE/DX =    0.0001              !
+ ! A2    A(2,1,5)              113.4633         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              121.9995         -DE/DX =   -0.0001              !
+ ! A4    A(1,2,3)              115.4812         -DE/DX =    0.0001              !
+ ! A5    A(1,2,6)              106.0976         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.524          -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              109.9393         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.6928         -DE/DX =   -0.0003              !
+ ! A9    A(6,2,7)              106.5886         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4001         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7443         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.3407         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.3357         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             108.0002         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9009         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8604         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            151.4537         -DE/DX =   -0.0003              !
+ ! D2    D(4,1,2,6)            -86.492          -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             26.8092         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -29.9998         -DE/DX =   -0.0007              !
+ ! D5    D(5,1,2,6)             92.0544         -DE/DX =   -0.0004              !
+ ! D6    D(5,1,2,7)           -154.6443         -DE/DX =   -0.0004              !
+ ! D7    D(2,1,5,11)          -178.3648         -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.2231         -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             61.4243         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.5991         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.203          -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -58.5509         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             61.4256         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.1783         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -176.6607         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -56.6841         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            62.712          -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02411434 RMS(Int)=  0.02010733
+ Iteration  2 RMS(Cart)=  0.00054873 RMS(Int)=  0.02010315
+ Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.02010315
+ Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.02010315
+ Iteration  1 RMS(Cart)=  0.01371985 RMS(Int)=  0.01147205
+ Iteration  2 RMS(Cart)=  0.00782548 RMS(Int)=  0.01279713
+ Iteration  3 RMS(Cart)=  0.00446519 RMS(Int)=  0.01452809
+ Iteration  4 RMS(Cart)=  0.00254855 RMS(Int)=  0.01573249
+ Iteration  5 RMS(Cart)=  0.00145488 RMS(Int)=  0.01647423
+ Iteration  6 RMS(Cart)=  0.00083063 RMS(Int)=  0.01691285
+ Iteration  7 RMS(Cart)=  0.00047426 RMS(Int)=  0.01716782
+ Iteration  8 RMS(Cart)=  0.00027080 RMS(Int)=  0.01731481
+ Iteration  9 RMS(Cart)=  0.00015463 RMS(Int)=  0.01739919
+ Iteration 10 RMS(Cart)=  0.00008829 RMS(Int)=  0.01744751
+ Iteration 11 RMS(Cart)=  0.00005042 RMS(Int)=  0.01747515
+ Iteration 12 RMS(Cart)=  0.00002879 RMS(Int)=  0.01749095
+ Iteration 13 RMS(Cart)=  0.00001644 RMS(Int)=  0.01749997
+ Iteration 14 RMS(Cart)=  0.00000939 RMS(Int)=  0.01750513
+ Iteration 15 RMS(Cart)=  0.00000536 RMS(Int)=  0.01750807
+ Iteration 16 RMS(Cart)=  0.00000306 RMS(Int)=  0.01750975
+ Iteration 17 RMS(Cart)=  0.00000175 RMS(Int)=  0.01751071
+ Iteration 18 RMS(Cart)=  0.00000100 RMS(Int)=  0.01751126
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026395    0.295490    0.596525
+      2          6           0       -1.480949    0.377110    0.593835
+      3          6           0       -2.108252    0.861362   -0.712627
+      4          8           0        0.702756    0.352224    1.571991
+      5          8           0        0.555149    0.245641   -0.624451
+      6          1           0       -1.840060   -0.638608    0.743589
+      7          1           0       -1.756550    0.937646    1.477765
+      8          1           0       -1.849638    0.212374   -1.539254
+      9          1           0       -3.188332    0.877365   -0.616481
+     10          1           0       -1.780580    1.865505   -0.959644
+     11          1           0        1.502560    0.215591   -0.531247
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.509554   0.000000
+     3  C    2.567256   1.528022   0.000000
+     4  O    1.188367   2.392900   3.657931   0.000000
+     5  O    1.331483   2.376384   2.735067   2.203974   0.000000
+     6  H    2.092324   1.087690   2.107700   2.852001   2.896628
+     7  H    2.089938   1.082353   2.219759   2.529778   3.200334
+     8  H    2.843933   2.170977   1.082303   4.026675   2.573125
+     9  H    3.484886   2.151808   1.084469   4.495080   3.796418
+    10  H    2.855130   2.172188   1.084753   3.855665   2.862158
+    11  H    1.859386   3.192683   3.672584   2.254322   0.952458
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.740851   0.000000
+     8  H    2.436315   3.104366   0.000000
+     9  H    2.442499   2.537617   1.756652   0.000000
+    10  H    3.029046   2.608154   1.753157   1.753838   0.000000
+    11  H    3.678039   3.896061   3.500474   4.738109   3.699290
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.653224   -0.108258    0.046339
+      2          6           0        0.708609   -0.746515    0.175920
+      3          6           0        1.892086    0.163740   -0.149147
+      4          8           0       -1.661132   -0.705214   -0.153617
+      5          8           0       -0.619051    1.222256    0.083933
+      6          1           0        0.816678   -1.020955    1.222856
+      7          1           0        0.665471   -1.671246   -0.384882
+      8          1           0        1.913198    1.030559    0.498586
+      9          1           0        2.820287   -0.381830   -0.019267
+     10          1           0        1.851432    0.513058   -1.175312
+     11          1           0       -1.510435    1.540279   -0.023177
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.8873129           3.9825595           2.9880837
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.2604290046 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.49D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999907   -0.011044   -0.001490    0.007820 Ang=  -1.56 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522959.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842560544     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001082660    0.018115632   -0.001790251
+      2        6           0.000000983   -0.016813497   -0.004861902
+      3        6          -0.000262903    0.009245080    0.002821841
+      4        8          -0.000436264   -0.006194860    0.000764863
+      5        8           0.000675153   -0.005866935    0.000658452
+      6        1           0.001506076   -0.000889977    0.005597348
+      7        1          -0.002355537    0.002728909   -0.003467771
+      8        1           0.000430608   -0.000253991    0.001186037
+      9        1          -0.000053250   -0.000063587    0.000156364
+     10        1          -0.000589259   -0.000029928   -0.001125039
+     11        1           0.000001735    0.000023154    0.000060058
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018115632 RMS     0.005133278
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007644644 RMS     0.002432929
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00295   0.02171   0.02324   0.04681   0.05399
+     Eigenvalues ---    0.06107   0.06230   0.10104   0.11817   0.15195
+     Eigenvalues ---    0.17401   0.17753   0.18579   0.24067   0.24243
+     Eigenvalues ---    0.30057   0.34752   0.38258   0.40248   0.42196
+     Eigenvalues ---    0.42994   0.44803   0.46317   0.53461   0.56636
+     Eigenvalues ---    1.082501000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.65676019D-03 EMin= 2.95469763D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04057753 RMS(Int)=  0.00166046
+ Iteration  2 RMS(Cart)=  0.00192092 RMS(Int)=  0.00054124
+ Iteration  3 RMS(Cart)=  0.00000249 RMS(Int)=  0.00054123
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054123
+ Iteration  1 RMS(Cart)=  0.00001394 RMS(Int)=  0.00001198
+ Iteration  2 RMS(Cart)=  0.00000796 RMS(Int)=  0.00001337
+ Iteration  3 RMS(Cart)=  0.00000455 RMS(Int)=  0.00001518
+ Iteration  4 RMS(Cart)=  0.00000260 RMS(Int)=  0.00001644
+ Iteration  5 RMS(Cart)=  0.00000148 RMS(Int)=  0.00001721
+ Iteration  6 RMS(Cart)=  0.00000085 RMS(Int)=  0.00001767
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85264   0.00099   0.00000   0.00220   0.00220   2.85484
+    R2        2.24569   0.00008   0.00000   0.00036   0.00036   2.24605
+    R3        2.51614  -0.00017   0.00000  -0.00189  -0.00189   2.51425
+    R4        2.88754   0.00042   0.00000  -0.00258  -0.00258   2.88496
+    R5        2.05544   0.00110   0.00000  -0.00047  -0.00047   2.05497
+    R6        2.04535  -0.00082   0.00000   0.00083   0.00083   2.04618
+    R7        2.04526  -0.00065   0.00000   0.00044   0.00044   2.04569
+    R8        2.04935   0.00007   0.00000  -0.00014  -0.00014   2.04921
+    R9        2.04989   0.00005   0.00000  -0.00094  -0.00094   2.04895
+   R10        1.79989   0.00001   0.00000   0.00021   0.00021   1.80010
+    A1        2.17390  -0.00128   0.00000  -0.00392  -0.00521   2.16869
+    A2        1.97896   0.00230   0.00000   0.00803   0.00674   1.98570
+    A3        2.12761  -0.00057   0.00000   0.00238   0.00109   2.12870
+    A4        2.01373   0.00164   0.00000   0.01627   0.01534   2.02907
+    A5        1.85349  -0.00265   0.00000  -0.00824  -0.00982   1.84367
+    A6        1.85543   0.00222   0.00000   0.00016  -0.00028   1.85515
+    A7        1.85263   0.00602   0.00000   0.06559   0.06557   1.91820
+    A8        2.01484  -0.00668   0.00000  -0.06091  -0.06047   1.95437
+    A9        1.86200  -0.00051   0.00000  -0.01091  -0.00989   1.85211
+   A10        1.94431  -0.00198   0.00000  -0.00001  -0.00001   1.94431
+   A11        1.91532  -0.00026   0.00000  -0.00015  -0.00016   1.91516
+   A12        1.94341   0.00224   0.00000   0.00207   0.00207   1.94548
+   A13        1.89077   0.00070   0.00000  -0.00122  -0.00122   1.88955
+   A14        1.88491  -0.00012   0.00000  -0.00194  -0.00194   1.88297
+   A15        1.88323  -0.00056   0.00000   0.00119   0.00119   1.88442
+   A16        1.88227  -0.00011   0.00000  -0.00088  -0.00088   1.88139
+    D1        2.71447  -0.00128   0.00000   0.09329   0.09325   2.80772
+    D2       -1.52180   0.00534   0.00000   0.17865   0.17840  -1.34340
+    D3        0.45669   0.00456   0.00000   0.16271   0.16281   0.61950
+    D4       -0.34907  -0.00764   0.00000   0.00000   0.00001  -0.34906
+    D5        1.69785  -0.00103   0.00000   0.08536   0.08516   1.78300
+    D6       -2.60685  -0.00180   0.00000   0.06942   0.06957  -2.53727
+    D7        3.11994   0.00305   0.00000   0.04433   0.04451  -3.11874
+    D8        0.05407  -0.00309   0.00000  -0.04583  -0.04601   0.00806
+    D9        1.03970   0.00127   0.00000   0.02350   0.02383   1.06353
+   D10        3.13359   0.00070   0.00000   0.02187   0.02220  -3.12739
+   D11       -1.06569   0.00125   0.00000   0.02456   0.02489  -1.04080
+   D12       -1.00770  -0.00047   0.00000  -0.02034  -0.02111  -1.02880
+   D13        1.08619  -0.00104   0.00000  -0.02197  -0.02274   1.06346
+   D14       -3.11309  -0.00050   0.00000  -0.01928  -0.02004  -3.13314
+   D15       -3.06636  -0.00012   0.00000  -0.01676  -0.01633  -3.08269
+   D16       -0.97248  -0.00069   0.00000  -0.01839  -0.01796  -0.99043
+   D17        1.11143  -0.00015   0.00000  -0.01570  -0.01527   1.09616
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004798     0.000450     NO
+ RMS     Force            0.001678     0.000300     NO
+ Maximum Displacement     0.154147     0.001800     NO
+ RMS     Displacement     0.040206     0.001200     NO
+ Predicted change in Energy=-1.456169D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.032847    0.308567    0.590859
+      2          6           0       -1.476565    0.369941    0.577595
+      3          6           0       -2.121247    0.859792   -0.716665
+      4          8           0        0.692239    0.270653    1.579005
+      5          8           0        0.579190    0.281608   -0.621974
+      6          1           0       -1.812901   -0.640077    0.799558
+      7          1           0       -1.763416    0.975959    1.427829
+      8          1           0       -1.875625    0.213413   -1.549579
+      9          1           0       -3.199792    0.875574   -0.605286
+     10          1           0       -1.796084    1.863432   -0.966844
+     11          1           0        1.523852    0.222840   -0.514498
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510718   0.000000
+     3  C    2.579455   1.526656   0.000000
+     4  O    1.188557   2.390897   3.678707   0.000000
+     5  O    1.330481   2.381784   2.763263   2.203907   0.000000
+     6  H    2.085730   1.087441   2.154906   2.777173   2.931272
+     7  H    2.091051   1.082792   2.177244   2.559404   3.189297
+     8  H    2.869285   2.169935   1.082535   4.047869   2.625114
+     9  H    3.493167   2.150438   1.084395   4.503882   3.825412
+    10  H    2.861649   2.172072   1.084257   3.900005   2.874548
+    11  H    1.858026   3.196374   3.705850   2.253136   0.952571
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734574   0.000000
+     8  H    2.500165   3.075553   0.000000
+     9  H    2.488825   2.491347   1.756008   0.000000
+    10  H    3.063987   2.554043   1.751704   1.754133   0.000000
+    11  H    3.688535   3.891780   3.553580   4.769394   3.730701
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.652508   -0.104367    0.013774
+      2          6           0        0.711450   -0.737577    0.158458
+      3          6           0        1.909044    0.166416   -0.123042
+      4          8           0       -1.662413   -0.715384   -0.125567
+      5          8           0       -0.635937    1.224646    0.074035
+      6          1           0        0.757077   -1.104846    1.180984
+      7          1           0        0.707930   -1.614879   -0.476181
+      8          1           0        1.935669    1.009504    0.555466
+      9          1           0        2.828438   -0.395847   -0.002669
+     10          1           0        1.884220    0.554244   -1.135261
+     11          1           0       -1.534448    1.530894   -0.005219
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9345672           3.9474844           2.9592577
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0039920429 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.58D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999983   -0.005274    0.001816   -0.001631 Ang=  -0.67 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522930.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843979282     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000335731    0.002649934   -0.000583926
+      2        6           0.000281396   -0.002913159    0.000113314
+      3        6           0.000494361    0.001097945    0.000103163
+      4        8          -0.000491837   -0.000439903   -0.000047546
+      5        8          -0.000067253   -0.000993451    0.000125630
+      6        1          -0.000182814    0.000094266    0.000366293
+      7        1          -0.000274638    0.000417962   -0.000243550
+      8        1           0.000024744    0.000002651    0.000101097
+      9        1          -0.000071789   -0.000014519    0.000112319
+     10        1           0.000005463    0.000057984    0.000005668
+     11        1          -0.000053364    0.000040290   -0.000052463
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002913159 RMS     0.000768414
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001130979 RMS     0.000360849
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.42D-03 DEPred=-1.46D-03 R= 9.74D-01
+ TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.7941D+00 9.2744D-01
+ Trust test= 9.74D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00296   0.02204   0.02327   0.04749   0.05384
+     Eigenvalues ---    0.06107   0.06223   0.10145   0.11794   0.15194
+     Eigenvalues ---    0.17441   0.17745   0.18540   0.24069   0.24261
+     Eigenvalues ---    0.30066   0.34765   0.38267   0.40244   0.42213
+     Eigenvalues ---    0.43028   0.44819   0.46377   0.53458   0.56637
+     Eigenvalues ---    1.082551000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.52184041D-05 EMin= 2.95650692D-03
+ Quartic linear search produced a step of  0.07719.
+ Iteration  1 RMS(Cart)=  0.00477807 RMS(Int)=  0.00004808
+ Iteration  2 RMS(Cart)=  0.00002067 RMS(Int)=  0.00004561
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004561
+ Iteration  1 RMS(Cart)=  0.00000204 RMS(Int)=  0.00000175
+ Iteration  2 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000195
+ Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000222
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85484  -0.00033   0.00017  -0.00096  -0.00079   2.85406
+    R2        2.24605  -0.00030   0.00003  -0.00018  -0.00015   2.24589
+    R3        2.51425  -0.00010  -0.00015  -0.00041  -0.00056   2.51369
+    R4        2.88496  -0.00010  -0.00020   0.00067   0.00047   2.88543
+    R5        2.05497   0.00004  -0.00004  -0.00041  -0.00044   2.05452
+    R6        2.04618   0.00012   0.00006   0.00044   0.00050   2.04668
+    R7        2.04569  -0.00007   0.00003  -0.00036  -0.00033   2.04537
+    R8        2.04921   0.00008  -0.00001   0.00038   0.00037   2.04958
+    R9        2.04895   0.00005  -0.00007   0.00022   0.00015   2.04910
+   R10        1.80010  -0.00006   0.00002  -0.00013  -0.00011   1.79999
+    A1        2.16869  -0.00049  -0.00040  -0.00175  -0.00226   2.16643
+    A2        1.98570   0.00014   0.00052   0.00079   0.00121   1.98690
+    A3        2.12870   0.00034   0.00008   0.00098   0.00095   2.12965
+    A4        2.02907  -0.00094   0.00118  -0.00523  -0.00414   2.02493
+    A5        1.84367   0.00039  -0.00076   0.00542   0.00454   1.84821
+    A6        1.85515   0.00055  -0.00002   0.00077   0.00068   1.85583
+    A7        1.91820   0.00075   0.00506   0.00084   0.00592   1.92411
+    A8        1.95437  -0.00054  -0.00467  -0.00186  -0.00651   1.94787
+    A9        1.85211  -0.00012  -0.00076   0.00091   0.00023   1.85235
+   A10        1.94431  -0.00008  -0.00000   0.00073   0.00073   1.94504
+   A11        1.91516  -0.00014  -0.00001  -0.00025  -0.00026   1.91490
+   A12        1.94548   0.00003   0.00016  -0.00147  -0.00131   1.94418
+   A13        1.88955   0.00010  -0.00009   0.00051   0.00042   1.88997
+   A14        1.88297   0.00005  -0.00015   0.00070   0.00055   1.88352
+   A15        1.88442   0.00005   0.00009  -0.00020  -0.00011   1.88431
+   A16        1.88139   0.00008  -0.00007   0.00048   0.00041   1.88180
+    D1        2.80772  -0.00037   0.00720  -0.00125   0.00594   2.81365
+    D2       -1.34340   0.00028   0.01377   0.00059   0.01434  -1.32907
+    D3        0.61950   0.00055   0.01257   0.00428   0.01686   0.63636
+    D4       -0.34906  -0.00113   0.00000   0.00000  -0.00000  -0.34906
+    D5        1.78300  -0.00048   0.00657   0.00184   0.00840   1.79140
+    D6       -2.53727  -0.00021   0.00537   0.00554   0.01092  -2.52635
+    D7       -3.11874   0.00034   0.00344  -0.00207   0.00139  -3.11735
+    D8        0.00806  -0.00041  -0.00355  -0.00087  -0.00444   0.00362
+    D9        1.06353   0.00030   0.00184   0.00405   0.00591   1.06944
+   D10       -3.12739   0.00029   0.00171   0.00500   0.00673  -3.12067
+   D11       -1.04080   0.00028   0.00192   0.00366   0.00560  -1.03521
+   D12       -1.02880  -0.00013  -0.00163  -0.00007  -0.00177  -1.03057
+   D13        1.06346  -0.00014  -0.00175   0.00087  -0.00095   1.06251
+   D14       -3.13314  -0.00016  -0.00155  -0.00047  -0.00208  -3.13521
+   D15       -3.08269  -0.00013  -0.00126  -0.00060  -0.00181  -3.08450
+   D16       -0.99043  -0.00015  -0.00139   0.00035  -0.00099  -0.99143
+   D17        1.09616  -0.00016  -0.00118  -0.00099  -0.00212   1.09403
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000941     0.000450     NO
+ RMS     Force            0.000250     0.000300     YES
+ Maximum Displacement     0.013775     0.001800     NO
+ RMS     Displacement     0.004780     0.001200     NO
+ Predicted change in Energy=-1.481137D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.031965    0.309134    0.589508
+      2          6           0       -1.477211    0.366383    0.578456
+      3          6           0       -2.119403    0.858136   -0.716613
+      4          8           0        0.690326    0.265072    1.577987
+      5          8           0        0.578046    0.286306   -0.623204
+      6          1           0       -1.815087   -0.641433    0.806847
+      7          1           0       -1.764929    0.979073    1.423940
+      8          1           0       -1.876117    0.211075   -1.549457
+      9          1           0       -3.198075    0.878624   -0.605339
+     10          1           0       -1.789810    1.860686   -0.965703
+     11          1           0        1.522795    0.228644   -0.516421
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510302   0.000000
+     3  C    2.575993   1.526904   0.000000
+     4  O    1.188475   2.389047   3.675798   0.000000
+     5  O    1.330186   2.382117   2.758976   2.204155   0.000000
+     6  H    2.088639   1.087205   2.159224   2.773717   2.938168
+     7  H    2.091393   1.083058   2.173072   2.561602   3.187515
+     8  H    2.868024   2.170544   1.082361   4.046042   2.624218
+     9  H    3.490721   2.150612   1.084590   4.501447   3.822336
+    10  H    2.853920   2.171425   1.084336   3.894537   2.864039
+    11  H    1.857992   3.196524   3.701614   2.254081   0.952512
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734750   0.000000
+     8  H    2.506525   3.072991   0.000000
+     9  H    2.493492   2.486357   1.756289   0.000000
+    10  H    3.066459   2.547205   1.751980   1.754286   0.000000
+    11  H    3.694528   3.890665   3.552475   4.766235   3.720050
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651591   -0.103649    0.012046
+      2          6           0        0.710450   -0.739693    0.158010
+      3          6           0        1.906643    0.167213   -0.121415
+      4          8           0       -1.661764   -0.714808   -0.124000
+      5          8           0       -0.633998    1.224971    0.074129
+      6          1           0        0.754871   -1.117888    1.176347
+      7          1           0        0.710757   -1.610087   -0.486528
+      8          1           0        1.935213    1.006208    0.561794
+      9          1           0        2.826847   -0.395541   -0.007980
+     10          1           0        1.877465    0.560400   -1.131532
+     11          1           0       -1.532061    1.532388   -0.004971
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9266212           3.9558874           2.9627425
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0548576677 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000953   -0.000064    0.000149 Ang=  -0.11 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843993753     A.U. after   10 cycles
+            NFock= 10  Conv=0.97D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000051541    0.000996719    0.000211030
+      2        6          -0.000095258   -0.000986947   -0.000420970
+      3        6          -0.000051089    0.000608461    0.000289673
+      4        8           0.000072052    0.000010653   -0.000015459
+      5        8          -0.000039633   -0.000598386    0.000008370
+      6        1          -0.000009852    0.000021722   -0.000011360
+      7        1           0.000034015    0.000038321    0.000007706
+      8        1           0.000018049   -0.000028229   -0.000048849
+      9        1           0.000022510   -0.000026039   -0.000013424
+     10        1          -0.000005810   -0.000049045   -0.000003863
+     11        1           0.000003475    0.000012769   -0.000002854
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000996719 RMS     0.000303209
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000585952 RMS     0.000140762
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.45D-05 DEPred=-1.48D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 3.15D-02 DXNew= 2.7941D+00 9.4538D-02
+ Trust test= 9.77D-01 RLast= 3.15D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00296   0.02114   0.02337   0.04731   0.05383
+     Eigenvalues ---    0.06105   0.06243   0.10147   0.11787   0.15205
+     Eigenvalues ---    0.17502   0.17819   0.18515   0.24172   0.25151
+     Eigenvalues ---    0.30088   0.34738   0.38264   0.40268   0.42215
+     Eigenvalues ---    0.43280   0.44838   0.46461   0.53529   0.56634
+     Eigenvalues ---    1.083081000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.78305028D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99795    0.00205
+ Iteration  1 RMS(Cart)=  0.00064069 RMS(Int)=  0.00000032
+ Iteration  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000008
+ Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000029
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85406   0.00007   0.00000   0.00019   0.00019   2.85425
+    R2        2.24589   0.00003   0.00000  -0.00000  -0.00000   2.24589
+    R3        2.51369  -0.00001   0.00000   0.00004   0.00004   2.51373
+    R4        2.88543  -0.00002  -0.00000  -0.00011  -0.00011   2.88532
+    R5        2.05452  -0.00002   0.00000  -0.00008  -0.00008   2.05444
+    R6        2.04668   0.00002  -0.00000   0.00008   0.00008   2.04676
+    R7        2.04537   0.00006   0.00000   0.00017   0.00017   2.04553
+    R8        2.04958  -0.00002  -0.00000  -0.00006  -0.00006   2.04951
+    R9        2.04910  -0.00005  -0.00000  -0.00011  -0.00011   2.04899
+   R10        1.79999   0.00000   0.00000  -0.00000  -0.00000   1.79999
+    A1        2.16643   0.00011   0.00000   0.00038   0.00039   2.16682
+    A2        1.98690  -0.00008  -0.00000  -0.00030  -0.00031   1.98660
+    A3        2.12965  -0.00004  -0.00000  -0.00008  -0.00008   2.12957
+    A4        2.02493   0.00010   0.00001   0.00037   0.00038   2.02531
+    A5        1.84821  -0.00002  -0.00001   0.00004   0.00003   1.84824
+    A6        1.85583  -0.00005  -0.00000  -0.00040  -0.00040   1.85543
+    A7        1.92411   0.00019  -0.00001   0.00005   0.00004   1.92415
+    A8        1.94787  -0.00024   0.00001  -0.00018  -0.00017   1.94770
+    A9        1.85235   0.00002  -0.00000   0.00010   0.00010   1.85245
+   A10        1.94504  -0.00000  -0.00000  -0.00002  -0.00002   1.94502
+   A11        1.91490   0.00000   0.00000   0.00002   0.00002   1.91492
+   A12        1.94418   0.00001   0.00000   0.00012   0.00012   1.94430
+   A13        1.88997  -0.00001  -0.00000  -0.00014  -0.00014   1.88983
+   A14        1.88352  -0.00001  -0.00000  -0.00017  -0.00017   1.88335
+   A15        1.88431   0.00001   0.00000   0.00019   0.00019   1.88450
+   A16        1.88180   0.00001  -0.00000   0.00005   0.00005   1.88185
+    D1        2.81365  -0.00026  -0.00001  -0.00019  -0.00020   2.81345
+    D2       -1.32907   0.00003  -0.00003   0.00014   0.00011  -1.32895
+    D3        0.63636   0.00003  -0.00003   0.00010   0.00007   0.63643
+    D4       -0.34906  -0.00059   0.00000   0.00000  -0.00000  -0.34906
+    D5        1.79140  -0.00030  -0.00002   0.00033   0.00031   1.79171
+    D6       -2.52635  -0.00030  -0.00002   0.00029   0.00027  -2.52608
+    D7       -3.11735   0.00015  -0.00000  -0.00054  -0.00054  -3.11789
+    D8        0.00362  -0.00017   0.00001  -0.00035  -0.00034   0.00328
+    D9        1.06944   0.00012  -0.00001  -0.00122  -0.00124   1.06821
+   D10       -3.12067   0.00011  -0.00001  -0.00140  -0.00141  -3.12208
+   D11       -1.03521   0.00013  -0.00001  -0.00108  -0.00109  -1.03630
+   D12       -1.03057  -0.00007   0.00000  -0.00158  -0.00157  -1.03214
+   D13        1.06251  -0.00008   0.00000  -0.00175  -0.00175   1.06077
+   D14       -3.13521  -0.00006   0.00000  -0.00143  -0.00143  -3.13664
+   D15       -3.08450  -0.00007   0.00000  -0.00162  -0.00162  -3.08612
+   D16       -0.99143  -0.00008   0.00000  -0.00179  -0.00179  -0.99322
+   D17        1.09403  -0.00006   0.00000  -0.00148  -0.00147   1.09256
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000113     0.000450     YES
+ RMS     Force            0.000035     0.000300     YES
+ Maximum Displacement     0.002082     0.001800     NO
+ RMS     Displacement     0.000641     0.001200     YES
+ Predicted change in Energy=-1.406675D-07
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.032066    0.308870    0.589689
+      2          6           0       -1.477193    0.366496    0.578347
+      3          6           0       -2.119517    0.858251   -0.716588
+      4          8           0        0.690620    0.264889    1.578042
+      5          8           0        0.578010    0.285852   -0.623106
+      6          1           0       -1.815379   -0.641103    0.807041
+      7          1           0       -1.764507    0.979611    1.423712
+      8          1           0       -1.875405    0.211748   -1.549738
+      9          1           0       -3.198210    0.877522   -0.605635
+     10          1           0       -1.790777    1.861116   -0.965293
+     11          1           0        1.522792    0.228448   -0.516473
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510402   0.000000
+     3  C    2.576333   1.526846   0.000000
+     4  O    1.188473   2.389378   3.676176   0.000000
+     5  O    1.330209   2.381986   2.759173   2.204126   0.000000
+     6  H    2.088718   1.087164   2.159168   2.774039   2.938176
+     7  H    2.091211   1.083098   2.172934   2.561697   3.187185
+     8  H    2.867931   2.170545   1.082449   4.046025   2.623621
+     9  H    3.490967   2.150549   1.084556   4.501862   3.822332
+    10  H    2.854854   2.171416   1.084279   3.895359   2.865258
+    11  H    1.858043   3.196498   3.701772   2.254070   0.952512
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.734815   0.000000
+     8  H    2.507063   3.072998   0.000000
+     9  H    2.492810   2.486801   1.756246   0.000000
+    10  H    3.066410   2.546583   1.751899   1.754331   0.000000
+    11  H    3.694752   3.890359   3.551853   4.766247   3.721127
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.651728   -0.103740    0.012125
+      2          6           0        0.710540   -0.739552    0.158018
+      3          6           0        1.906844    0.167094   -0.121461
+      4          8           0       -1.662007   -0.714703   -0.123996
+      5          8           0       -0.633983    1.224903    0.074164
+      6          1           0        0.755034   -1.117948    1.176233
+      7          1           0        0.710649   -1.609779   -0.486811
+      8          1           0        1.934846    1.006868    0.560955
+      9          1           0        2.826983   -0.395410   -0.006589
+     10          1           0        1.878430    0.559379   -1.131889
+     11          1           0       -1.531955    1.532481   -0.005332
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):           9.9282112           3.9550146           2.9623982
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0503111750 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.60D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000044    0.000012    0.000017 Ang=   0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522944.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843993903     A.U. after    7 cycles
+            NFock=  7  Conv=0.94D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000045470    0.001019844    0.000077432
+      2        6          -0.000034826   -0.000934225   -0.000265734
+      3        6           0.000015065    0.000505790    0.000179778
+      4        8           0.000001338    0.000007128   -0.000005712
+      5        8          -0.000021267   -0.000591440    0.000008764
+      6        1          -0.000017393   -0.000000697   -0.000002425
+      7        1           0.000003886    0.000003649    0.000001753
+      8        1           0.000001132   -0.000002062    0.000000407
+      9        1           0.000004146   -0.000003742    0.000003814
+     10        1          -0.000000334   -0.000005857    0.000002719
+     11        1           0.000002784    0.000001612   -0.000000796
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001019844 RMS     0.000282413
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000583548 RMS     0.000135971
+ Search for a local minimum.
+ Step number   4 out of a maximum of   53 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -1.50D-07 DEPred=-1.41D-07 R= 1.06D+00
+ Trust test= 1.06D+00 RLast= 4.66D-03 DXMaxT set to 1.66D+00
+ ITU=  0  1  1  0
+     Eigenvalues ---    0.00293   0.02129   0.02316   0.04438   0.05383
+     Eigenvalues ---    0.06077   0.06237   0.10161   0.11800   0.15255
+     Eigenvalues ---    0.17438   0.17767   0.18614   0.24152   0.25837
+     Eigenvalues ---    0.29972   0.34595   0.38313   0.40351   0.42214
+     Eigenvalues ---    0.42543   0.44885   0.46316   0.53497   0.56671
+     Eigenvalues ---    1.084561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3    2
+ RFO step:  Lambda=-7.13847859D-09.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.08637   -0.08696    0.00059
+ Iteration  1 RMS(Cart)=  0.00008103 RMS(Int)=  0.00000007
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000007
+ Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000011
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85425   0.00001   0.00002   0.00002   0.00003   2.85428
+    R2        2.24589  -0.00000  -0.00000  -0.00000  -0.00000   2.24589
+    R3        2.51373  -0.00000   0.00000  -0.00001  -0.00001   2.51372
+    R4        2.88532  -0.00001  -0.00001   0.00000  -0.00001   2.88531
+    R5        2.05444   0.00001  -0.00001   0.00001   0.00001   2.05445
+    R6        2.04676   0.00000   0.00001   0.00000   0.00001   2.04677
+    R7        2.04553   0.00000   0.00001  -0.00000   0.00001   2.04554
+    R8        2.04951  -0.00000  -0.00001  -0.00000  -0.00001   2.04950
+    R9        2.04899  -0.00001  -0.00001  -0.00001  -0.00002   2.04897
+   R10        1.79999   0.00000   0.00000   0.00000   0.00000   1.79999
+    A1        2.16682   0.00000   0.00003  -0.00004  -0.00000   2.16682
+    A2        1.98660   0.00000  -0.00003   0.00005   0.00003   1.98662
+    A3        2.12957  -0.00001  -0.00001  -0.00001  -0.00002   2.12956
+    A4        2.02531   0.00000   0.00004  -0.00003   0.00000   2.02531
+    A5        1.84824   0.00001  -0.00000   0.00017   0.00017   1.84841
+    A6        1.85543   0.00000  -0.00003  -0.00005  -0.00009   1.85534
+    A7        1.92415   0.00021  -0.00000  -0.00006  -0.00006   1.92409
+    A8        1.94770  -0.00022  -0.00001  -0.00001  -0.00002   1.94768
+    A9        1.85245  -0.00000   0.00001  -0.00001   0.00000   1.85245
+   A10        1.94502  -0.00000  -0.00000  -0.00001  -0.00001   1.94501
+   A11        1.91492  -0.00001   0.00000  -0.00005  -0.00004   1.91488
+   A12        1.94430  -0.00000   0.00001  -0.00000   0.00001   1.94431
+   A13        1.88983   0.00000  -0.00001   0.00001   0.00000   1.88984
+   A14        1.88335   0.00000  -0.00001   0.00003   0.00001   1.88336
+   A15        1.88450   0.00000   0.00002   0.00002   0.00003   1.88453
+   A16        1.88185   0.00000   0.00000  -0.00000   0.00000   1.88185
+    D1        2.81345  -0.00024  -0.00002  -0.00014  -0.00016   2.81329
+    D2       -1.32895   0.00003   0.00000  -0.00011  -0.00011  -1.32906
+    D3        0.63643   0.00004  -0.00000  -0.00007  -0.00007   0.63637
+    D4       -0.34906  -0.00058  -0.00000   0.00000  -0.00000  -0.34907
+    D5        1.79171  -0.00031   0.00002   0.00003   0.00006   1.79177
+    D6       -2.52608  -0.00030   0.00002   0.00008   0.00009  -2.52599
+    D7       -3.11789   0.00016  -0.00005  -0.00012  -0.00017  -3.11806
+    D8        0.00328  -0.00017  -0.00003   0.00002  -0.00001   0.00327
+    D9        1.06821   0.00012  -0.00011   0.00011   0.00000   1.06821
+   D10       -3.12208   0.00011  -0.00013   0.00010  -0.00003  -3.12210
+   D11       -1.03630   0.00011  -0.00010   0.00009  -0.00001  -1.03630
+   D12       -1.03214  -0.00006  -0.00013  -0.00004  -0.00018  -1.03232
+   D13        1.06077  -0.00006  -0.00015  -0.00006  -0.00021   1.06055
+   D14       -3.13664  -0.00006  -0.00012  -0.00007  -0.00019  -3.13683
+   D15       -3.08612  -0.00006  -0.00014   0.00001  -0.00013  -3.08625
+   D16       -0.99322  -0.00006  -0.00015  -0.00001  -0.00016  -0.99338
+   D17        1.09256  -0.00006  -0.00013  -0.00002  -0.00014   1.09242
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000014     0.000450     YES
+ RMS     Force            0.000005     0.000300     YES
+ Maximum Displacement     0.000373     0.001800     YES
+ RMS     Displacement     0.000081     0.001200     YES
+ Predicted change in Energy=-6.700493D-09
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5104         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1885         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3302         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5268         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0872         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0831         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0824         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0843         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9525         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              124.1495         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              113.8236         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0156         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.0417         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              105.8962         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.3083         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.2456         -DE/DX =    0.0002              !
+ ! A8    A(3,2,7)              111.595          -DE/DX =   -0.0002              !
+ ! A9    A(6,2,7)              106.1374         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4414         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7168         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4            -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2795         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.9082         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             107.9736         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8222         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            161.199          -DE/DX =   -0.0002              !
+ ! D2    D(4,1,2,6)            -76.1434         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             36.465          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)            -19.9999         -DE/DX =   -0.0006              !
+ ! D5    D(5,1,2,6)            102.6577         -DE/DX =   -0.0003              !
+ ! D6    D(5,1,2,7)           -144.7339         -DE/DX =   -0.0003              !
+ ! D7    D(2,1,5,11)          -178.6419         -DE/DX =    0.0002              !
+ ! D8    D(4,1,5,11)             0.188          -DE/DX =   -0.0002              !
+ ! D9    D(1,2,3,8)             61.2037         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -178.8817         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.3754         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -59.1372         -DE/DX =   -0.0001              !
+ ! D13   D(6,2,3,9)             60.7774         -DE/DX =   -0.0001              !
+ ! D14   D(6,2,3,10)          -179.7163         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -176.8216         -DE/DX =   -0.0001              !
+ ! D16   D(7,2,3,9)            -56.9071         -DE/DX =   -0.0001              !
+ ! D17   D(7,2,3,10)            62.5992         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02343594 RMS(Int)=  0.02011751
+ Iteration  2 RMS(Cart)=  0.00054545 RMS(Int)=  0.02011348
+ Iteration  3 RMS(Cart)=  0.00000120 RMS(Int)=  0.02011348
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011348
+ Iteration  1 RMS(Cart)=  0.01335315 RMS(Int)=  0.01148914
+ Iteration  2 RMS(Cart)=  0.00762528 RMS(Int)=  0.01281650
+ Iteration  3 RMS(Cart)=  0.00435574 RMS(Int)=  0.01455146
+ Iteration  4 RMS(Cart)=  0.00248866 RMS(Int)=  0.01575980
+ Iteration  5 RMS(Cart)=  0.00142211 RMS(Int)=  0.01650469
+ Iteration  6 RMS(Cart)=  0.00081271 RMS(Int)=  0.01694560
+ Iteration  7 RMS(Cart)=  0.00046448 RMS(Int)=  0.01720215
+ Iteration  8 RMS(Cart)=  0.00026546 RMS(Int)=  0.01735019
+ Iteration  9 RMS(Cart)=  0.00015172 RMS(Int)=  0.01743525
+ Iteration 10 RMS(Cart)=  0.00008672 RMS(Int)=  0.01748401
+ Iteration 11 RMS(Cart)=  0.00004956 RMS(Int)=  0.01751193
+ Iteration 12 RMS(Cart)=  0.00002833 RMS(Int)=  0.01752790
+ Iteration 13 RMS(Cart)=  0.00001619 RMS(Int)=  0.01753703
+ Iteration 14 RMS(Cart)=  0.00000925 RMS(Int)=  0.01754226
+ Iteration 15 RMS(Cart)=  0.00000529 RMS(Int)=  0.01754524
+ Iteration 16 RMS(Cart)=  0.00000302 RMS(Int)=  0.01754695
+ Iteration 17 RMS(Cart)=  0.00000173 RMS(Int)=  0.01754792
+ Iteration 18 RMS(Cart)=  0.00000099 RMS(Int)=  0.01754848
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.026659    0.266868    0.590895
+      2          6           0       -1.478584    0.393545    0.593345
+      3          6           0       -2.112853    0.841833   -0.721263
+      4          8           0        0.690727    0.177599    1.572578
+      5          8           0        0.570426    0.362692   -0.619822
+      6          1           0       -1.863125   -0.602789    0.797387
+      7          1           0       -1.727950    0.997181    1.457474
+      8          1           0       -1.881717    0.155957   -1.526299
+      9          1           0       -3.190896    0.886010   -0.610911
+     10          1           0       -1.765621    1.826962   -1.012484
+     11          1           0        1.515434    0.295842   -0.520901
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.510567   0.000000
+     3  C    2.574851   1.526910   0.000000
+     4  O    1.188552   2.389862   3.682795   0.000000
+     5  O    1.330677   2.381421   2.727609   2.203486   0.000000
+     6  H    2.090509   1.087283   2.110828   2.780663   2.977046
+     7  H    2.088772   1.083180   2.217923   2.556357   3.162319
+     8  H    2.852492   2.170681   1.082558   4.027527   2.622488
+     9  H    3.490034   2.150527   1.084577   4.509598   3.797563
+    10  H    2.866529   2.171581   1.084371   3.928943   2.784849
+    11  H    1.858328   3.196129   3.674605   2.253171   0.952521
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.736057   0.000000
+     8  H    2.444495   3.103902   0.000000
+     9  H    2.441885   2.535900   1.756378   0.000000
+    10  H    3.031309   2.605888   1.752068   1.754441   0.000000
+    11  H    3.736319   3.863338   3.545565   4.744044   3.653944
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655173   -0.103368    0.037810
+      2          6           0        0.702961   -0.762245    0.094064
+      3          6           0        1.902625    0.164815   -0.087103
+      4          8           0       -1.678728   -0.693600   -0.091111
+      5          8           0       -0.606355    1.226381    0.046873
+      6          1           0        0.789212   -1.187029    1.091212
+      7          1           0        0.658511   -1.601202   -0.589643
+      8          1           0        1.924183    0.936918    0.671398
+      9          1           0        2.821163   -0.407518   -0.016191
+     10          1           0        1.884780    0.650212   -1.056603
+     11          1           0       -1.499666    1.551151   -0.014901
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0035138           3.9745631           2.9613683
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.1949432997 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.47D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999952   -0.008404   -0.001033    0.004936 Ang=  -1.12 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522916.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842388584     A.U. after   12 cycles
+            NFock= 12  Conv=0.71D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.001625901    0.017737653    0.000673112
+      2        6          -0.000683740   -0.017034777   -0.004882097
+      3        6           0.000131556    0.009367481    0.002507669
+      4        8          -0.000593313   -0.006179662   -0.000059301
+      5        8           0.000200174   -0.005602671   -0.000241642
+      6        1           0.001641967   -0.000604829    0.005542780
+      7        1          -0.002156687    0.002769131   -0.003640832
+      8        1           0.000518726   -0.000358654    0.001072152
+      9        1          -0.000033911   -0.000101579    0.000070370
+     10        1          -0.000650554   -0.000063394   -0.001083337
+     11        1          -0.000000119    0.000071300    0.000041127
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017737653 RMS     0.005101471
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007284646 RMS     0.002344651
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.02129   0.02313   0.04437   0.05396
+     Eigenvalues ---    0.06075   0.06236   0.10164   0.11807   0.15260
+     Eigenvalues ---    0.17427   0.17755   0.18640   0.24116   0.25817
+     Eigenvalues ---    0.29962   0.34591   0.38307   0.40346   0.42212
+     Eigenvalues ---    0.42533   0.44880   0.46295   0.53490   0.56671
+     Eigenvalues ---    1.084531000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.58157068D-03 EMin= 2.93067497D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03797204 RMS(Int)=  0.00152452
+ Iteration  2 RMS(Cart)=  0.00177640 RMS(Int)=  0.00050668
+ Iteration  3 RMS(Cart)=  0.00000222 RMS(Int)=  0.00050667
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050667
+ Iteration  1 RMS(Cart)=  0.00000636 RMS(Int)=  0.00000557
+ Iteration  2 RMS(Cart)=  0.00000363 RMS(Int)=  0.00000621
+ Iteration  3 RMS(Cart)=  0.00000208 RMS(Int)=  0.00000705
+ Iteration  4 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000764
+ Iteration  5 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000800
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85456   0.00072   0.00000   0.00157   0.00157   2.85612
+    R2        2.24604   0.00008   0.00000   0.00002   0.00002   2.24606
+    R3        2.51461  -0.00013   0.00000  -0.00200  -0.00200   2.51261
+    R4        2.88544   0.00040   0.00000  -0.00179  -0.00179   2.88365
+    R5        2.05467   0.00101   0.00000  -0.00072  -0.00072   2.05394
+    R6        2.04691  -0.00086   0.00000   0.00108   0.00108   2.04799
+    R7        2.04574  -0.00046   0.00000   0.00047   0.00047   2.04621
+    R8        2.04955   0.00004   0.00000  -0.00003  -0.00003   2.04953
+    R9        2.04916   0.00003   0.00000  -0.00094  -0.00094   2.04822
+   R10        1.80000  -0.00000   0.00000   0.00004   0.00004   1.80004
+    A1        2.16725  -0.00090   0.00000  -0.00381  -0.00494   2.16231
+    A2        1.98519   0.00162   0.00000   0.00692   0.00579   1.99098
+    A3        2.12773  -0.00026   0.00000   0.00329   0.00216   2.12989
+    A4        2.02323   0.00122   0.00000   0.00926   0.00826   2.03149
+    A5        1.85030  -0.00261   0.00000  -0.00410  -0.00545   1.84486
+    A6        1.85192   0.00234   0.00000   0.00223   0.00148   1.85340
+    A7        1.85844   0.00599   0.00000   0.06567   0.06572   1.92416
+    A8        2.01264  -0.00643   0.00000  -0.06210  -0.06176   1.95088
+    A9        1.85411  -0.00047   0.00000  -0.00806  -0.00698   1.84712
+   A10        1.94501  -0.00207   0.00000  -0.00082  -0.00082   1.94419
+   A11        1.91479  -0.00015   0.00000  -0.00020  -0.00020   1.91459
+   A12        1.94435   0.00224   0.00000   0.00148   0.00148   1.94583
+   A13        1.88988   0.00067   0.00000  -0.00085  -0.00085   1.88903
+   A14        1.88336  -0.00009   0.00000  -0.00103  -0.00103   1.88233
+   A15        1.88453  -0.00059   0.00000   0.00143   0.00143   1.88595
+   A16        1.88165  -0.00006   0.00000  -0.00003  -0.00003   1.88162
+    D1        2.88480  -0.00117   0.00000   0.08708   0.08702   2.97182
+    D2       -1.34093   0.00522   0.00000   0.17201   0.17179  -1.16914
+    D3        0.62571   0.00457   0.00000   0.16211   0.16223   0.78793
+    D4       -0.17454  -0.00728   0.00000   0.00000   0.00001  -0.17453
+    D5        1.88291  -0.00089   0.00000   0.08492   0.08479   1.96770
+    D6       -2.43363  -0.00154   0.00000   0.07502   0.07522  -2.35842
+    D7        3.11492   0.00289   0.00000   0.03788   0.03805  -3.13022
+    D8        0.05349  -0.00302   0.00000  -0.04660  -0.04677   0.00672
+    D9        1.03568   0.00123   0.00000   0.02419   0.02435   1.06003
+   D10        3.12855   0.00064   0.00000   0.02247   0.02263  -3.13200
+   D11       -1.06887   0.00122   0.00000   0.02505   0.02522  -1.04365
+   D12       -1.01727  -0.00042   0.00000  -0.02230  -0.02299  -1.04026
+   D13        1.07560  -0.00100   0.00000  -0.02402  -0.02472   1.05089
+   D14       -3.12182  -0.00043   0.00000  -0.02143  -0.02213   3.13924
+   D15       -3.06879  -0.00022   0.00000  -0.02135  -0.02082  -3.08961
+   D16       -0.97592  -0.00080   0.00000  -0.02307  -0.02254  -0.99846
+   D17        1.10985  -0.00023   0.00000  -0.02049  -0.01995   1.08989
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004714     0.000450     NO
+ RMS     Force            0.001637     0.000300     NO
+ Maximum Displacement     0.146430     0.001800     NO
+ RMS     Displacement     0.037762     0.001200     NO
+ Predicted change in Energy=-1.411893D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.030954    0.278427    0.587444
+      2          6           0       -1.476823    0.382822    0.582075
+      3          6           0       -2.120608    0.838957   -0.724080
+      4          8           0        0.679469    0.100112    1.567399
+      5          8           0        0.587229    0.398332   -0.614246
+      6          1           0       -1.840983   -0.603824    0.856431
+      7          1           0       -1.737582    1.034412    1.407876
+      8          1           0       -1.898560    0.155171   -1.533772
+      9          1           0       -3.197564    0.884804   -0.604335
+     10          1           0       -1.772789    1.823233   -1.015625
+     11          1           0        1.529756    0.309255   -0.509167
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511396   0.000000
+     3  C    2.581377   1.525962   0.000000
+     4  O    1.188562   2.387548   3.692858   0.000000
+     5  O    1.329616   2.385736   2.745650   2.203865   0.000000
+     6  H    2.086832   1.086901   2.158199   2.711767   3.010552
+     7  H    2.091014   1.083749   2.174891   2.596247   3.146160
+     8  H    2.870152   2.169445   1.082806   4.033178   2.661541
+     9  H    3.494476   2.149536   1.084562   4.512600   3.815942
+    10  H    2.865266   2.171411   1.083871   3.956606   2.785881
+    11  H    1.857395   3.199334   3.694852   2.253632   0.952540
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731646   0.000000
+     8  H    2.508477   3.074455   0.000000
+     9  H    2.488004   2.490567   1.756026   0.000000
+    10  H    3.065917   2.548889   1.751207   1.754933   0.000000
+    11  H    3.749727   3.856994   3.581467   4.763178   3.668165
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654535   -0.100543    0.007740
+      2          6           0        0.705395   -0.756147    0.079083
+      3          6           0        1.911942    0.167225   -0.063003
+      4          8           0       -1.677193   -0.701863   -0.064834
+      5          8           0       -0.618382    1.228221    0.038701
+      6          1           0        0.734892   -1.268874    1.036995
+      7          1           0        0.704898   -1.535788   -0.673694
+      8          1           0        1.934194    0.911823    0.722839
+      9          1           0        2.825828   -0.413988   -0.005751
+     10          1           0        1.903802    0.687692   -1.013700
+     11          1           0       -1.515825    1.545065   -0.000539
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0155971           3.9563842           2.9456779
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0474428787 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.54D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999981   -0.005746    0.001441   -0.001413 Ang=  -0.70 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522915.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843789610     A.U. after   12 cycles
+            NFock= 12  Conv=0.92D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000010875    0.002279898    0.000282544
+      2        6           0.000091272   -0.002739540   -0.000417496
+      3        6           0.000166763    0.001037345    0.000241845
+      4        8          -0.000009202   -0.000529232    0.000000822
+      5        8          -0.000095965   -0.000777470   -0.000175544
+      6        1           0.000027760    0.000277358    0.000353454
+      7        1          -0.000107927    0.000448107   -0.000274721
+      8        1          -0.000000895   -0.000003502    0.000012138
+      9        1          -0.000030165   -0.000019309   -0.000011003
+     10        1          -0.000045123    0.000006138   -0.000021245
+     11        1           0.000014355    0.000020207    0.000009206
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002739540 RMS     0.000686404
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000955885 RMS     0.000260063
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.40D-03 DEPred=-1.41D-03 R= 9.92D-01
+ TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.7941D+00 9.1467D-01
+ Trust test= 9.92D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.02133   0.02320   0.04471   0.05385
+     Eigenvalues ---    0.06081   0.06232   0.10179   0.11748   0.15258
+     Eigenvalues ---    0.17442   0.17758   0.18590   0.24193   0.25826
+     Eigenvalues ---    0.29970   0.34593   0.38332   0.40353   0.42216
+     Eigenvalues ---    0.42550   0.44885   0.46322   0.53497   0.56670
+     Eigenvalues ---    1.084561000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.94893627D-06 EMin= 2.93229804D-03
+ Quartic linear search produced a step of  0.09610.
+ Iteration  1 RMS(Cart)=  0.00421617 RMS(Int)=  0.00005763
+ Iteration  2 RMS(Cart)=  0.00002202 RMS(Int)=  0.00005461
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005461
+ Iteration  1 RMS(Cart)=  0.00000141 RMS(Int)=  0.00000123
+ Iteration  2 RMS(Cart)=  0.00000081 RMS(Int)=  0.00000138
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85612  -0.00017   0.00015  -0.00057  -0.00042   2.85571
+    R2        2.24606   0.00008   0.00000   0.00002   0.00002   2.24608
+    R3        2.51261   0.00005  -0.00019   0.00023   0.00003   2.51264
+    R4        2.88365   0.00008  -0.00017   0.00049   0.00031   2.88396
+    R5        2.05394  -0.00017  -0.00007  -0.00097  -0.00104   2.05291
+    R6        2.04799   0.00009   0.00010   0.00053   0.00063   2.04862
+    R7        2.04621  -0.00001   0.00005   0.00009   0.00013   2.04634
+    R8        2.04953   0.00003  -0.00000   0.00003   0.00003   2.04956
+    R9        2.04822  -0.00000  -0.00009  -0.00003  -0.00012   2.04809
+   R10        1.80004   0.00001   0.00000   0.00001   0.00002   1.80006
+    A1        2.16231   0.00002  -0.00047   0.00046  -0.00013   2.16218
+    A2        1.99098  -0.00007   0.00056  -0.00053  -0.00009   1.99089
+    A3        2.12989   0.00005   0.00021   0.00007   0.00016   2.13005
+    A4        2.03149  -0.00018   0.00079  -0.00148  -0.00080   2.03068
+    A5        1.84486   0.00005  -0.00052   0.00341   0.00275   1.84761
+    A6        1.85340   0.00020   0.00014  -0.00132  -0.00128   1.85212
+    A7        1.92416   0.00058   0.00632   0.00012   0.00644   1.93060
+    A8        1.95088  -0.00061  -0.00594  -0.00137  -0.00728   1.94360
+    A9        1.84712  -0.00000  -0.00067   0.00107   0.00052   1.84765
+   A10        1.94419  -0.00003  -0.00008   0.00119   0.00111   1.94530
+   A11        1.91459  -0.00000  -0.00002   0.00010   0.00009   1.91467
+   A12        1.94583   0.00007   0.00014  -0.00098  -0.00084   1.94499
+   A13        1.88903  -0.00001  -0.00008  -0.00026  -0.00034   1.88868
+   A14        1.88233  -0.00001  -0.00010   0.00001  -0.00009   1.88224
+   A15        1.88595  -0.00003   0.00014  -0.00008   0.00006   1.88601
+   A16        1.88162  -0.00001  -0.00000   0.00004   0.00004   1.88166
+    D1        2.97182  -0.00027   0.00836  -0.00117   0.00719   2.97900
+    D2       -1.16914   0.00040   0.01651   0.00065   0.01714  -1.15200
+    D3        0.78793   0.00050   0.01559   0.00276   0.01836   0.80629
+    D4       -0.17453  -0.00096   0.00000   0.00000   0.00000  -0.17453
+    D5        1.96770  -0.00029   0.00815   0.00182   0.00995   1.97765
+    D6       -2.35842  -0.00019   0.00723   0.00393   0.01117  -2.34724
+    D7       -3.13022   0.00032   0.00366  -0.00158   0.00209  -3.12813
+    D8        0.00672  -0.00036  -0.00449  -0.00044  -0.00495   0.00177
+    D9        1.06003   0.00026   0.00234  -0.00128   0.00107   1.06111
+   D10       -3.13200   0.00023   0.00218  -0.00079   0.00140  -3.13060
+   D11       -1.04365   0.00024   0.00242  -0.00144   0.00100  -1.04265
+   D12       -1.04026  -0.00013  -0.00221  -0.00485  -0.00713  -1.04739
+   D13        1.05089  -0.00016  -0.00238  -0.00435  -0.00680   1.04409
+   D14        3.13924  -0.00015  -0.00213  -0.00500  -0.00720   3.13204
+   D15       -3.08961  -0.00012  -0.00200  -0.00540  -0.00734  -3.09695
+   D16       -0.99846  -0.00014  -0.00217  -0.00490  -0.00701  -1.00547
+   D17        1.08989  -0.00013  -0.00192  -0.00555  -0.00741   1.08248
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000438     0.000450     YES
+ RMS     Force            0.000136     0.000300     YES
+ Maximum Displacement     0.014355     0.001800     NO
+ RMS     Displacement     0.004217     0.001200     NO
+ Predicted change in Energy=-1.322633D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.030808    0.278637    0.587345
+      2          6           0       -1.476931    0.380348    0.581874
+      3          6           0       -2.120239    0.837852   -0.724231
+      4          8           0        0.678860    0.092683    1.566198
+      5          8           0        0.586999    0.401730   -0.614082
+      6          1           0       -1.841869   -0.603200    0.864028
+      7          1           0       -1.737098    1.039511    1.402273
+      8          1           0       -1.897880    0.155905   -1.535482
+      9          1           0       -3.197299    0.883229   -0.605095
+     10          1           0       -1.772391    1.822726   -1.013466
+     11          1           0        1.529540    0.312278   -0.509362
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511175   0.000000
+     3  C    2.580689   1.526128   0.000000
+     4  O    1.188572   2.387275   3.692736   0.000000
+     5  O    1.329634   2.385492   2.744353   2.203989   0.000000
+     6  H    2.088327   1.086351   2.162565   2.707651   3.015641
+     7  H    2.090103   1.084084   2.170135   2.600041   3.142273
+     8  H    2.870765   2.170431   1.082877   4.032866   2.661584
+     9  H    3.494011   2.149756   1.084578   4.512658   3.814817
+    10  H    2.863273   2.170912   1.083805   3.956810   2.783066
+    11  H    1.857444   3.199108   3.693682   2.253847   0.952550
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.731816   0.000000
+     8  H    2.517345   3.071973   0.000000
+     9  H    2.490980   2.487194   1.755879   0.000000
+    10  H    3.068375   2.539777   1.751154   1.754932   0.000000
+    11  H    3.753758   3.854107   3.581142   4.762159   3.665831
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.654369   -0.100402    0.005467
+      2          6           0        0.704875   -0.756768    0.078202
+      3          6           0        1.911556    0.167170   -0.060808
+      4          8           0       -1.677604   -0.701296   -0.062513
+      5          8           0       -0.617404    1.228314    0.038231
+      6          1           0        0.731371   -1.279972    1.029892
+      7          1           0        0.707992   -1.527707   -0.683953
+      8          1           0        1.934006    0.910575    0.726255
+      9          1           0        2.825525   -0.414018   -0.004332
+     10          1           0        1.903468    0.689187   -1.010580
+     11          1           0       -1.514670    1.545790   -0.000189
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0167121           3.9578364           2.9461469
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0573242111 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.55D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000649    0.000068    0.000152 Ang=  -0.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522930.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843802982     A.U. after   10 cycles
+            NFock= 10  Conv=0.89D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000015156    0.000567115    0.000098899
+      2        6           0.000001771   -0.000573645   -0.000198852
+      3        6           0.000043314    0.000280088    0.000052784
+      4        8           0.000053657    0.000005176    0.000029289
+      5        8          -0.000009943   -0.000327073   -0.000058183
+      6        1          -0.000020956    0.000021028    0.000016053
+      7        1          -0.000013700    0.000006647    0.000018165
+      8        1          -0.000009283    0.000004557    0.000018740
+      9        1          -0.000026118    0.000003520    0.000006559
+     10        1          -0.000007814    0.000011152    0.000008724
+     11        1           0.000004229    0.000001434    0.000007823
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000573645 RMS     0.000165220
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000332649 RMS     0.000078992
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.34D-05 DEPred=-1.32D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.68D-02 DXNew= 2.7941D+00 1.1041D-01
+ Trust test= 1.01D+00 RLast= 3.68D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00293   0.02100   0.02328   0.04483   0.05388
+     Eigenvalues ---    0.06076   0.06234   0.10168   0.11758   0.15258
+     Eigenvalues ---    0.17447   0.17749   0.18602   0.24191   0.25851
+     Eigenvalues ---    0.29964   0.34595   0.38319   0.40359   0.42219
+     Eigenvalues ---    0.42559   0.44890   0.46363   0.53497   0.56670
+     Eigenvalues ---    1.084391000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.62596237D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01499   -0.01499
+ Iteration  1 RMS(Cart)=  0.00017832 RMS(Int)=  0.00000012
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000012
+ Iteration  1 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85571   0.00002  -0.00001   0.00001   0.00001   2.85571
+    R2        2.24608   0.00005   0.00000   0.00004   0.00004   2.24612
+    R3        2.51264   0.00001   0.00000   0.00003   0.00003   2.51267
+    R4        2.88396   0.00002   0.00000   0.00003   0.00004   2.88400
+    R5        2.05291  -0.00001  -0.00002  -0.00001  -0.00002   2.05288
+    R6        2.04862   0.00002   0.00001   0.00006   0.00007   2.04869
+    R7        2.04634  -0.00002   0.00000  -0.00003  -0.00003   2.04631
+    R8        2.04956   0.00003   0.00000   0.00005   0.00005   2.04961
+    R9        2.04809   0.00001  -0.00000   0.00001   0.00001   2.04810
+   R10        1.80006   0.00000   0.00000   0.00001   0.00001   1.80007
+    A1        2.16218   0.00003  -0.00000   0.00009   0.00009   2.16226
+    A2        1.99089   0.00001  -0.00000   0.00002   0.00001   1.99091
+    A3        2.13005  -0.00004   0.00000  -0.00010  -0.00010   2.12995
+    A4        2.03068   0.00003  -0.00001   0.00013   0.00012   2.03081
+    A5        1.84761   0.00000   0.00004   0.00020   0.00024   1.84784
+    A6        1.85212  -0.00000  -0.00002  -0.00005  -0.00007   1.85205
+    A7        1.93060   0.00012   0.00010  -0.00004   0.00005   1.93065
+    A8        1.94360  -0.00014  -0.00011  -0.00004  -0.00015   1.94344
+    A9        1.84765  -0.00001   0.00001  -0.00022  -0.00021   1.84744
+   A10        1.94530  -0.00000   0.00002   0.00001   0.00003   1.94533
+   A11        1.91467  -0.00001   0.00000  -0.00010  -0.00010   1.91458
+   A12        1.94499  -0.00000  -0.00001   0.00000  -0.00001   1.94498
+   A13        1.88868   0.00000  -0.00001   0.00001   0.00000   1.88868
+   A14        1.88224   0.00001  -0.00000   0.00012   0.00011   1.88236
+   A15        1.88601  -0.00000   0.00000  -0.00004  -0.00004   1.88597
+   A16        1.88166  -0.00001   0.00000  -0.00009  -0.00009   1.88157
+    D1        2.97900  -0.00015   0.00011  -0.00037  -0.00026   2.97875
+    D2       -1.15200   0.00002   0.00026  -0.00018   0.00008  -1.15193
+    D3        0.80629   0.00001   0.00028  -0.00036  -0.00009   0.80620
+    D4       -0.17453  -0.00033   0.00000   0.00000  -0.00000  -0.17453
+    D5        1.97765  -0.00016   0.00015   0.00018   0.00033   1.97798
+    D6       -2.34724  -0.00017   0.00017   0.00000   0.00017  -2.34707
+    D7       -3.12813   0.00009   0.00003  -0.00033  -0.00030  -3.12842
+    D8        0.00177  -0.00009  -0.00007   0.00003  -0.00004   0.00173
+    D9        1.06111   0.00007   0.00002  -0.00004  -0.00002   1.06108
+   D10       -3.13060   0.00007   0.00002  -0.00008  -0.00006  -3.13066
+   D11       -1.04265   0.00006   0.00002  -0.00020  -0.00018  -1.04283
+   D12       -1.04739  -0.00004  -0.00011  -0.00036  -0.00047  -1.04786
+   D13        1.04409  -0.00004  -0.00010  -0.00041  -0.00051   1.04358
+   D14        3.13204  -0.00005  -0.00011  -0.00052  -0.00063   3.13141
+   D15       -3.09695  -0.00002  -0.00011  -0.00003  -0.00014  -3.09710
+   D16       -1.00547  -0.00002  -0.00011  -0.00008  -0.00019  -1.00566
+   D17        1.08248  -0.00003  -0.00011  -0.00019  -0.00031   1.08217
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000053     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.000447     0.001800     YES
+ RMS     Displacement     0.000178     0.001200     YES
+ Predicted change in Energy=-2.924102D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5112         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0001              !
+ ! R3    R(1,5)                  1.3296         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5261         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0864         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0841         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0829         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0846         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0838         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.8837         -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              114.0698         -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.0428         -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.3496         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              105.8601         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              106.1186         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              110.6151         -DE/DX =    0.0001              !
+ ! A8    A(3,2,7)              111.3598         -DE/DX =   -0.0001              !
+ ! A9    A(6,2,7)              105.8623         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4574         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.7028         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4396         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.2135         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8446         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.0605         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8111         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            170.6843         -DE/DX =   -0.0001              !
+ ! D2    D(4,1,2,6)            -66.0049         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             46.197          -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)             -9.9998         -DE/DX =   -0.0003              !
+ ! D5    D(5,1,2,6)            113.3109         -DE/DX =   -0.0002              !
+ ! D6    D(5,1,2,7)           -134.4871         -DE/DX =   -0.0002              !
+ ! D7    D(2,1,5,11)          -179.2284         -DE/DX =    0.0001              !
+ ! D8    D(4,1,5,11)             0.1016         -DE/DX =   -0.0001              !
+ ! D9    D(1,2,3,8)             60.7968         -DE/DX =    0.0001              !
+ ! D10   D(1,2,3,9)           -179.3701         -DE/DX =    0.0001              !
+ ! D11   D(1,2,3,10)           -59.7394         -DE/DX =    0.0001              !
+ ! D12   D(6,2,3,8)            -60.0112         -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             59.8218         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           179.4525         -DE/DX =   -0.0001              !
+ ! D15   D(7,2,3,8)           -177.4423         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -57.6092         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            62.0215         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.02299788 RMS(Int)=  0.02012332
+ Iteration  2 RMS(Cart)=  0.00054415 RMS(Int)=  0.02011937
+ Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.02011937
+ Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.02011937
+ Iteration  1 RMS(Cart)=  0.01312661 RMS(Int)=  0.01149903
+ Iteration  2 RMS(Cart)=  0.00750431 RMS(Int)=  0.01282805
+ Iteration  3 RMS(Cart)=  0.00429032 RMS(Int)=  0.01456526
+ Iteration  4 RMS(Cart)=  0.00245300 RMS(Int)=  0.01577569
+ Iteration  5 RMS(Cart)=  0.00140258 RMS(Int)=  0.01652221
+ Iteration  6 RMS(Cart)=  0.00080199 RMS(Int)=  0.01696431
+ Iteration  7 RMS(Cart)=  0.00045859 RMS(Int)=  0.01722167
+ Iteration  8 RMS(Cart)=  0.00026223 RMS(Int)=  0.01737025
+ Iteration  9 RMS(Cart)=  0.00014995 RMS(Int)=  0.01745566
+ Iteration 10 RMS(Cart)=  0.00008574 RMS(Int)=  0.01750464
+ Iteration 11 RMS(Cart)=  0.00004903 RMS(Int)=  0.01753270
+ Iteration 12 RMS(Cart)=  0.00002804 RMS(Int)=  0.01754876
+ Iteration 13 RMS(Cart)=  0.00001603 RMS(Int)=  0.01755795
+ Iteration 14 RMS(Cart)=  0.00000917 RMS(Int)=  0.01756321
+ Iteration 15 RMS(Cart)=  0.00000524 RMS(Int)=  0.01756621
+ Iteration 16 RMS(Cart)=  0.00000300 RMS(Int)=  0.01756793
+ Iteration 17 RMS(Cart)=  0.00000171 RMS(Int)=  0.01756891
+ Iteration 18 RMS(Cart)=  0.00000098 RMS(Int)=  0.01756948
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.025812    0.237301    0.580942
+      2          6           0       -1.475769    0.408290    0.592587
+      3          6           0       -2.118206    0.822107   -0.728530
+      4          8           0        0.674586    0.006609    1.549868
+      5          8           0        0.587726    0.475774   -0.600825
+      6          1           0       -1.885734   -0.563880    0.851783
+      7          1           0       -1.694771    1.057344    1.432991
+      8          1           0       -1.912803    0.102658   -1.511484
+      9          1           0       -3.193615    0.891985   -0.605911
+     10          1           0       -1.754457    1.787614   -1.060713
+     11          1           0        1.529731    0.375899   -0.500708
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511330   0.000000
+     3  C    2.579443   1.526211   0.000000
+     4  O    1.188674   2.387836   3.695378   0.000000
+     5  O    1.330110   2.384701   2.730993   2.202985   0.000000
+     6  H    2.090276   1.086448   2.114803   2.714409   3.051058
+     7  H    2.087789   1.084211   2.215131   2.594525   3.111981
+     8  H    2.855627   2.170604   1.082965   4.009450   2.687222
+     9  H    3.493128   2.149733   1.084631   4.516000   3.804182
+    10  H    2.875388   2.171083   1.083911   3.985896   2.723645
+    11  H    1.857673   3.198339   3.682179   2.252223   0.952560
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.732813   0.000000
+     8  H    2.455613   3.103046   0.000000
+     9  H    2.440281   2.535941   1.756012   0.000000
+    10  H    3.033876   2.599118   1.751384   1.755042   0.000000
+    11  H    3.791809   3.821121   3.598245   4.752621   3.618347
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655305   -0.100566    0.031173
+      2          6           0        0.701704   -0.765679    0.014764
+      3          6           0        1.909674    0.166256   -0.025506
+      4          8           0       -1.684620   -0.692151   -0.027837
+      5          8           0       -0.606077    1.228427    0.007797
+      6          1           0        0.769589   -1.330174    0.940564
+      7          1           0        0.662691   -1.501657   -0.780426
+      8          1           0        1.922953    0.834718    0.826430
+      9          1           0        2.823055   -0.418529   -0.011881
+     10          1           0        1.912397    0.772785   -0.923827
+     11          1           0       -1.501545    1.552572   -0.013132
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0540498           3.9656399           2.9463516
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.1234583154 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.50D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999973   -0.006990   -0.000771    0.002021 Ang=  -0.84 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522901.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.842330583     A.U. after   12 cycles
+            NFock= 12  Conv=0.69D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.002045538    0.016841076    0.003014645
+      2        6          -0.001339060   -0.016863477   -0.004729777
+      3        6           0.000552747    0.009280112    0.002117185
+      4        8          -0.000745246   -0.006080621   -0.000841031
+      5        8          -0.000263407   -0.005096811   -0.001116780
+      6        1           0.001845611   -0.000369303    0.005413430
+      7        1          -0.001946285    0.002795147   -0.003856044
+      8        1           0.000568365   -0.000448091    0.001011483
+      9        1          -0.000020460   -0.000111758   -0.000009591
+     10        1          -0.000691903   -0.000043575   -0.001044855
+     11        1          -0.000005899    0.000097301    0.000041336
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016863477 RMS     0.004997986
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006893179 RMS     0.002260224
+ Search for a local minimum.
+ Step number   1 out of a maximum of   53 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.00293   0.02103   0.02325   0.04486   0.05400
+     Eigenvalues ---    0.06074   0.06233   0.10173   0.11761   0.15262
+     Eigenvalues ---    0.17437   0.17736   0.18627   0.24154   0.25832
+     Eigenvalues ---    0.29949   0.34591   0.38313   0.40353   0.42217
+     Eigenvalues ---    0.42547   0.44883   0.46337   0.53488   0.56670
+     Eigenvalues ---    1.084361000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.54526644D-03 EMin= 2.92552257D-03
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.03709899 RMS(Int)=  0.00146293
+ Iteration  2 RMS(Cart)=  0.00170497 RMS(Int)=  0.00050310
+ Iteration  3 RMS(Cart)=  0.00000199 RMS(Int)=  0.00050310
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050310
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000056
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85600   0.00036   0.00000   0.00080   0.00080   2.85680
+    R2        2.24627   0.00009   0.00000   0.00022   0.00022   2.24649
+    R3        2.51354  -0.00005   0.00000  -0.00105  -0.00105   2.51250
+    R4        2.88412   0.00039   0.00000  -0.00073  -0.00073   2.88339
+    R5        2.05309   0.00093   0.00000  -0.00154  -0.00154   2.05155
+    R6        2.04886  -0.00092   0.00000   0.00173   0.00173   2.05060
+    R7        2.04651  -0.00033   0.00000   0.00036   0.00036   2.04687
+    R8        2.04965   0.00001   0.00000   0.00024   0.00024   2.04990
+    R9        2.04830   0.00005   0.00000  -0.00074  -0.00074   2.04756
+   R10        1.80008  -0.00001   0.00000   0.00001   0.00001   1.80009
+    A1        2.16271  -0.00050   0.00000  -0.00072  -0.00172   2.16099
+    A2        1.98919   0.00087   0.00000   0.00453   0.00353   1.99272
+    A3        2.12756   0.00010   0.00000   0.00287   0.00187   2.12943
+    A4        2.02888   0.00078   0.00000   0.00664   0.00556   2.03444
+    A5        1.84992  -0.00258   0.00000  -0.00236  -0.00367   1.84625
+    A6        1.84875   0.00244   0.00000   0.00259   0.00167   1.85043
+    A7        1.86533   0.00596   0.00000   0.06650   0.06657   1.93191
+    A8        2.00824  -0.00617   0.00000  -0.06404  -0.06373   1.94451
+    A9        1.84890  -0.00039   0.00000  -0.00622  -0.00507   1.84383
+   A10        1.94535  -0.00215   0.00000  -0.00090  -0.00090   1.94445
+   A11        1.91449  -0.00004   0.00000  -0.00028  -0.00028   1.91421
+   A12        1.94501   0.00222   0.00000   0.00104   0.00104   1.94605
+   A13        1.88871   0.00064   0.00000  -0.00101  -0.00101   1.88770
+   A14        1.88236  -0.00004   0.00000   0.00029   0.00029   1.88264
+   A15        1.88598  -0.00064   0.00000   0.00087   0.00087   1.88685
+   A16        1.88136  -0.00003   0.00000  -0.00044  -0.00044   1.88092
+    D1        3.05035  -0.00104   0.00000   0.08191   0.08187   3.13222
+    D2       -1.16366   0.00510   0.00000   0.16820   0.16801  -0.99564
+    D3        0.79560   0.00460   0.00000   0.16132   0.16147   0.95707
+    D4       -0.00000  -0.00689   0.00000   0.00000   0.00001   0.00000
+    D5        2.06918  -0.00075   0.00000   0.08629   0.08615   2.15532
+    D6       -2.25476  -0.00125   0.00000   0.07941   0.07961  -2.17515
+    D7        3.10445   0.00275   0.00000   0.03333   0.03341   3.13786
+    D8        0.05204  -0.00293   0.00000  -0.04652  -0.04659   0.00545
+    D9        1.02827   0.00117   0.00000   0.02481   0.02490   1.05317
+   D10        3.11970   0.00058   0.00000   0.02278   0.02288  -3.14060
+   D11       -1.07568   0.00117   0.00000   0.02434   0.02444  -1.05124
+   D12       -1.03247  -0.00032   0.00000  -0.02415  -0.02485  -1.05732
+   D13        1.05896  -0.00092   0.00000  -0.02618  -0.02687   1.03209
+   D14       -3.13642  -0.00032   0.00000  -0.02461  -0.02531   3.12145
+   D15       -3.07965  -0.00030   0.00000  -0.02449  -0.02388  -3.10354
+   D16       -0.98823  -0.00090   0.00000  -0.02651  -0.02590  -1.01413
+   D17        1.09958  -0.00031   0.00000  -0.02495  -0.02434   1.07524
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.004625     0.000450     NO
+ RMS     Force            0.001609     0.000300     NO
+ Maximum Displacement     0.139787     0.001800     NO
+ RMS     Displacement     0.036964     0.001200     NO
+ Predicted change in Energy=-1.391549D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028822    0.246655    0.580575
+      2          6           0       -1.475633    0.394993    0.584269
+      3          6           0       -2.122781    0.818442   -0.731039
+      4          8           0        0.665000   -0.067363    1.534457
+      5          8           0        0.599041    0.510075   -0.591252
+      6          1           0       -1.866014   -0.563273    0.912798
+      7          1           0       -1.705729    1.093716    1.381982
+      8          1           0       -1.924639    0.101154   -1.518100
+      9          1           0       -3.197456    0.891096   -0.602589
+     10          1           0       -1.757031    1.783523   -1.060978
+     11          1           0        1.538921    0.392681   -0.490122
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511755   0.000000
+     3  C    2.583925   1.525825   0.000000
+     4  O    1.188790   2.387246   3.699844   0.000000
+     5  O    1.329556   2.387334   2.742799   2.203730   0.000000
+     6  H    2.087286   1.085635   2.162698   2.653002   3.080705
+     7  H    2.090080   1.085128   2.171304   2.644184   3.089701
+     8  H    2.870821   2.169769   1.083156   4.006586   2.719415
+     9  H    3.496292   2.149285   1.084760   4.517099   3.815586
+    10  H    2.871573   2.171183   1.083520   4.003536   2.719078
+    11  H    1.856910   3.200291   3.694236   2.252621   0.952567
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.729577   0.000000
+     8  H    2.520746   3.073039   0.000000
+     9  H    2.486831   2.490949   1.755629   0.000000
+    10  H    3.068407   2.538999   1.751405   1.755383   0.000000
+    11  H    3.804684   3.811034   3.624634   4.763858   3.622654
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655425   -0.099430    0.003115
+      2          6           0        0.703913   -0.760945    0.001452
+      3          6           0        1.914658    0.167616   -0.002597
+      4          8           0       -1.682498   -0.698014   -0.003025
+      5          8           0       -0.614249    1.229486    0.000779
+      6          1           0        0.718946   -1.407028    0.873778
+      7          1           0        0.712125   -1.426351   -0.855677
+      8          1           0        1.926515    0.805649    0.872618
+      9          1           0        2.826074   -0.420618   -0.004476
+     10          1           0        1.923378    0.804982   -0.878784
+     11          1           0       -1.511935    1.548140   -0.001309
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0475491           3.9540383           2.9381625
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0180743390 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.52D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999981   -0.006016    0.001258   -0.001067 Ang=  -0.71 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522916.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843718343     A.U. after   11 cycles
+            NFock= 11  Conv=0.54D-08     -V/T= 2.0017
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000350169    0.002031611    0.000444575
+      2        6          -0.000011481   -0.002071640    0.000062404
+      3        6           0.000124988    0.000847621    0.000285001
+      4        8          -0.000360166   -0.000587705   -0.000321629
+      5        8          -0.000210064   -0.000543633   -0.000090454
+      6        1          -0.000038635    0.000127095    0.000232706
+      7        1           0.000023491    0.000395112   -0.000448229
+      8        1           0.000051783   -0.000028341   -0.000070124
+      9        1           0.000084064   -0.000067709   -0.000025281
+     10        1          -0.000029013   -0.000115541   -0.000024434
+     11        1           0.000014865    0.000013131   -0.000044537
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002071640 RMS     0.000576099
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000659125 RMS     0.000229873
+ Search for a local minimum.
+ Step number   2 out of a maximum of   53 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.39D-03 DEPred=-1.39D-03 R= 9.97D-01
+ TightC=F SS=  1.41D+00  RLast= 3.04D-01 DXNew= 2.7941D+00 9.1096D-01
+ Trust test= 9.97D-01 RLast= 3.04D-01 DXMaxT set to 1.66D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.00293   0.02103   0.02320   0.04478   0.05397
+     Eigenvalues ---    0.06082   0.06228   0.10177   0.11771   0.15261
+     Eigenvalues ---    0.17454   0.17754   0.18589   0.24238   0.25833
+     Eigenvalues ---    0.29962   0.34596   0.38316   0.40361   0.42224
+     Eigenvalues ---    0.42563   0.44898   0.46383   0.53496   0.56670
+     Eigenvalues ---    1.084431000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.54431220D-06 EMin= 2.92800065D-03
+ Quartic linear search produced a step of  0.10236.
+ Iteration  1 RMS(Cart)=  0.00465510 RMS(Int)=  0.00006154
+ Iteration  2 RMS(Cart)=  0.00002634 RMS(Int)=  0.00005798
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005798
+ Iteration  1 RMS(Cart)=  0.00000112 RMS(Int)=  0.00000099
+ Iteration  2 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000110
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85680  -0.00029   0.00008  -0.00065  -0.00057   2.85623
+    R2        2.24649  -0.00030   0.00002  -0.00030  -0.00028   2.24621
+    R3        2.51250  -0.00007  -0.00011  -0.00005  -0.00016   2.51234
+    R4        2.88339  -0.00006  -0.00007   0.00027   0.00019   2.88358
+    R5        2.05155  -0.00003  -0.00016  -0.00063  -0.00079   2.05076
+    R6        2.05060  -0.00008   0.00018   0.00001   0.00019   2.05078
+    R7        2.04687   0.00008   0.00004   0.00020   0.00024   2.04711
+    R8        2.04990  -0.00009   0.00002  -0.00015  -0.00012   2.04978
+    R9        2.04756  -0.00011  -0.00008  -0.00029  -0.00036   2.04719
+   R10        1.80009   0.00001   0.00000   0.00002   0.00002   1.80011
+    A1        2.16099  -0.00011  -0.00018  -0.00016  -0.00045   2.16054
+    A2        1.99272  -0.00014   0.00036  -0.00043  -0.00019   1.99254
+    A3        2.12943   0.00026   0.00019   0.00060   0.00067   2.13010
+    A4        2.03444  -0.00040   0.00057  -0.00225  -0.00181   2.03263
+    A5        1.84625   0.00018  -0.00038   0.00360   0.00308   1.84933
+    A6        1.85043   0.00022   0.00017  -0.00143  -0.00138   1.84905
+    A7        1.93191   0.00039   0.00681  -0.00125   0.00558   1.93748
+    A8        1.94451  -0.00039  -0.00652  -0.00044  -0.00694   1.93756
+    A9        1.84383   0.00005  -0.00052   0.00238   0.00199   1.84582
+   A10        1.94445  -0.00002  -0.00009   0.00104   0.00095   1.94540
+   A11        1.91421  -0.00000  -0.00003   0.00039   0.00037   1.91457
+   A12        1.94605   0.00007   0.00011  -0.00092  -0.00081   1.94524
+   A13        1.88770  -0.00000  -0.00010  -0.00032  -0.00042   1.88728
+   A14        1.88264  -0.00005   0.00003  -0.00050  -0.00047   1.88217
+   A15        1.88685   0.00001   0.00009   0.00028   0.00037   1.88723
+   A16        1.88092   0.00009  -0.00004   0.00064   0.00059   1.88151
+    D1        3.13222  -0.00001   0.00838   0.00124   0.00961  -3.14135
+    D2       -0.99564   0.00037   0.01720   0.00094   0.01811  -0.97753
+    D3        0.95707   0.00060   0.01653   0.00452   0.02107   0.97814
+    D4        0.00000  -0.00066   0.00000   0.00000   0.00000   0.00000
+    D5        2.15532  -0.00027   0.00882  -0.00030   0.00850   2.16382
+    D6       -2.17515  -0.00005   0.00815   0.00329   0.01145  -2.16370
+    D7        3.13786   0.00031   0.00342   0.00083   0.00426  -3.14107
+    D8        0.00545  -0.00032  -0.00477  -0.00038  -0.00516   0.00029
+    D9        1.05317   0.00018   0.00255  -0.00286  -0.00030   1.05287
+   D10       -3.14060   0.00016   0.00234  -0.00233   0.00002  -3.14059
+   D11       -1.05124   0.00021   0.00250  -0.00230   0.00020  -1.05103
+   D12       -1.05732  -0.00008  -0.00254  -0.00501  -0.00763  -1.06495
+   D13        1.03209  -0.00010  -0.00275  -0.00448  -0.00731   1.02477
+   D14        3.12145  -0.00005  -0.00259  -0.00445  -0.00712   3.11433
+   D15       -3.10354  -0.00015  -0.00244  -0.00689  -0.00927  -3.11280
+   D16       -1.01413  -0.00017  -0.00265  -0.00637  -0.00895  -1.02308
+   D17        1.07524  -0.00012  -0.00249  -0.00634  -0.00876   1.06647
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000556     0.000450     NO
+ RMS     Force            0.000173     0.000300     YES
+ Maximum Displacement     0.015586     0.001800     NO
+ RMS     Displacement     0.004660     0.001200     NO
+ Predicted change in Energy=-1.571895D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028394    0.247702    0.580916
+      2          6           0       -1.476054    0.392997    0.585081
+      3          6           0       -2.121826    0.817258   -0.730758
+      4          8           0        0.663944   -0.075611    1.531924
+      5          8           0        0.597629    0.514069   -0.590628
+      6          1           0       -1.867141   -0.562210    0.920229
+      7          1           0       -1.705123    1.099298    1.376527
+      8          1           0       -1.921624    0.101977   -1.519296
+      9          1           0       -3.196784    0.888222   -0.604282
+     10          1           0       -1.756426    1.783120   -1.058158
+     11          1           0        1.537512    0.394878   -0.491555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511454   0.000000
+     3  C    2.582311   1.525927   0.000000
+     4  O    1.188643   2.386566   3.698305   0.000000
+     5  O    1.329472   2.386863   2.739890   2.203939   0.000000
+     6  H    2.089054   1.085216   2.166462   2.649027   3.084828
+     7  H    2.088850   1.085228   2.166527   2.648969   3.084616
+     8  H    2.869616   2.170629   1.083282   4.003329   2.716409
+     9  H    3.495244   2.149591   1.084696   4.516367   3.812840
+    10  H    2.868738   2.170550   1.083328   4.002699   2.714894
+    11  H    1.857227   3.200114   3.691393   2.253652   0.952576
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.730627   0.000000
+     8  H    2.528912   3.070393   0.000000
+     9  H    2.489144   2.488617   1.755410   0.000000
+    10  H    3.070318   2.529415   1.751052   1.755414   0.000000
+    11  H    3.807994   3.807968   3.620451   4.761266   3.619155
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655241   -0.099286   -0.000093
+      2          6           0        0.703089   -0.762182   -0.000026
+      3          6           0        1.913274    0.167282    0.000069
+      4          8           0       -1.682590   -0.697136    0.000073
+      5          8           0       -0.612336    1.229493   -0.000063
+      6          1           0        0.715438   -1.417108    0.865199
+      7          1           0        0.715303   -1.416896   -0.865428
+      8          1           0        1.923560    0.804540    0.876024
+      9          1           0        2.825263   -0.419950   -0.000915
+     10          1           0        1.922538    0.805812   -0.875027
+     11          1           0       -1.509426    1.549853    0.000366
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0458999           3.9583431           2.9404264
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    87 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    87 symmetry adapted basis functions of A   symmetry.
+    87 basis functions,   164 primitive gaussians,    87 cartesian basis functions
+    20 alpha electrons       20 beta electrons
+       nuclear repulsion energy       180.0535690832 Hartrees.
+ NAtoms=   11 NActive=   11 NUniq=   11 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    87 RedAO= T EigKep=  3.52D-03  NBF=    87
+ NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    87
+ Initial guess from the checkpoint file:  "CT_CT_C_OH_version_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000608    0.000102    0.000233 Ang=  -0.08 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=15522916.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -266.843733993     A.U. after   10 cycles
+            NFock= 10  Conv=0.49D-08     -V/T= 2.0016
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000006477   -0.000064222   -0.000015375
+      2        6           0.000041220    0.000035360   -0.000038843
+      3        6          -0.000049627    0.000051175    0.000033024
+      4        8           0.000017422    0.000013311   -0.000000097
+      5        8          -0.000015587   -0.000002652    0.000010053
+      6        1          -0.000011083   -0.000015422    0.000015558
+      7        1          -0.000039312    0.000010443    0.000007394
+      8        1           0.000021402   -0.000015013   -0.000018272
+      9        1           0.000036115   -0.000013856    0.000009069
+     10        1           0.000001176   -0.000010285   -0.000009346
+     11        1          -0.000008203    0.000011160    0.000006836
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000064222 RMS     0.000025350
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000035640 RMS     0.000015966
+ Search for a local minimum.
+ Step number   3 out of a maximum of   53 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.56D-05 DEPred=-1.57D-05 R= 9.96D-01
+ TightC=F SS=  1.41D+00  RLast= 4.03D-02 DXNew= 2.7941D+00 1.2076D-01
+ Trust test= 9.96D-01 RLast= 4.03D-02 DXMaxT set to 1.66D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.00291   0.02102   0.02357   0.04489   0.05406
+     Eigenvalues ---    0.06080   0.06225   0.10136   0.11747   0.15264
+     Eigenvalues ---    0.17470   0.17755   0.18560   0.24203   0.25851
+     Eigenvalues ---    0.29966   0.34597   0.38319   0.40373   0.42231
+     Eigenvalues ---    0.42600   0.44864   0.46339   0.53501   0.56669
+     Eigenvalues ---    1.084371000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.81679604D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01198   -0.01198
+ Iteration  1 RMS(Cart)=  0.00038037 RMS(Int)=  0.00000014
+ Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000010
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000033
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.85623   0.00000  -0.00001   0.00002   0.00002   2.85625
+    R2        2.24621   0.00001  -0.00000   0.00000   0.00000   2.24621
+    R3        2.51234  -0.00002  -0.00000  -0.00002  -0.00002   2.51232
+    R4        2.88358  -0.00001   0.00000  -0.00003  -0.00003   2.88356
+    R5        2.05076   0.00002  -0.00001   0.00007   0.00006   2.05082
+    R6        2.05078   0.00002   0.00000   0.00006   0.00006   2.05085
+    R7        2.04711   0.00003   0.00000   0.00005   0.00006   2.04716
+    R8        2.04978  -0.00004  -0.00000  -0.00009  -0.00009   2.04969
+    R9        2.04719  -0.00001  -0.00000  -0.00000  -0.00001   2.04718
+   R10        1.80011  -0.00001   0.00000  -0.00001  -0.00001   1.80009
+    A1        2.16054   0.00003  -0.00001   0.00017   0.00016   2.16071
+    A2        1.99254  -0.00003  -0.00000  -0.00014  -0.00014   1.99240
+    A3        2.13010  -0.00000   0.00001  -0.00003  -0.00002   2.13008
+    A4        2.03263  -0.00001  -0.00002   0.00002  -0.00000   2.03263
+    A5        1.84933  -0.00000   0.00004  -0.00006  -0.00002   1.84931
+    A6        1.84905   0.00003  -0.00002   0.00032   0.00030   1.84935
+    A7        1.93748   0.00001   0.00007  -0.00005   0.00002   1.93750
+    A8        1.93756  -0.00002  -0.00008  -0.00008  -0.00016   1.93740
+    A9        1.84582  -0.00001   0.00002  -0.00016  -0.00013   1.84569
+   A10        1.94540  -0.00001   0.00001  -0.00008  -0.00007   1.94533
+   A11        1.91457  -0.00002   0.00000  -0.00010  -0.00010   1.91447
+   A12        1.94524   0.00002  -0.00001   0.00009   0.00008   1.94532
+   A13        1.88728   0.00001  -0.00001   0.00007   0.00007   1.88735
+   A14        1.88217  -0.00001  -0.00001  -0.00008  -0.00008   1.88209
+   A15        1.88723   0.00001   0.00000   0.00010   0.00011   1.88734
+   A16        1.88151  -0.00001   0.00001  -0.00006  -0.00005   1.88146
+    D1       -3.14135  -0.00001   0.00012  -0.00040  -0.00028   3.14155
+    D2       -0.97753  -0.00001   0.00022  -0.00049  -0.00028  -0.97781
+    D3        0.97814  -0.00000   0.00025  -0.00056  -0.00031   0.97783
+    D4        0.00000   0.00000   0.00000   0.00000  -0.00000   0.00000
+    D5        2.16382   0.00001   0.00010  -0.00009   0.00001   2.16383
+    D6       -2.16370   0.00001   0.00014  -0.00016  -0.00002  -2.16372
+    D7       -3.14107  -0.00002   0.00005  -0.00062  -0.00057   3.14155
+    D8        0.00029  -0.00000  -0.00006  -0.00023  -0.00029  -0.00000
+    D9        1.05287  -0.00001  -0.00000  -0.00088  -0.00088   1.05199
+   D10       -3.14059  -0.00002   0.00000  -0.00090  -0.00090  -3.14149
+   D11       -1.05103  -0.00001   0.00000  -0.00078  -0.00078  -1.05181
+   D12       -1.06495  -0.00001  -0.00009  -0.00077  -0.00087  -1.06581
+   D13        1.02477  -0.00001  -0.00009  -0.00080  -0.00089   1.02389
+   D14        3.11433  -0.00000  -0.00009  -0.00068  -0.00077   3.11356
+   D15       -3.11280   0.00001  -0.00011  -0.00050  -0.00061  -3.11342
+   D16       -1.02308   0.00001  -0.00011  -0.00053  -0.00063  -1.02371
+   D17        1.06647   0.00001  -0.00010  -0.00041  -0.00051   1.06596
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000036     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.001259     0.001800     YES
+ RMS     Displacement     0.000381     0.001200     YES
+ Predicted change in Energy=-4.409549D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5115         -DE/DX =    0.0                 !
+ ! R2    R(1,4)                  1.1886         -DE/DX =    0.0                 !
+ ! R3    R(1,5)                  1.3295         -DE/DX =    0.0                 !
+ ! R4    R(2,3)                  1.5259         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0852         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =    0.0                 !
+ ! R7    R(3,8)                  1.0833         -DE/DX =    0.0                 !
+ ! R8    R(3,9)                  1.0847         -DE/DX =    0.0                 !
+ ! R9    R(3,10)                 1.0833         -DE/DX =    0.0                 !
+ ! R10   R(5,11)                 0.9526         -DE/DX =    0.0                 !
+ ! A1    A(2,1,4)              123.79           -DE/DX =    0.0                 !
+ ! A2    A(2,1,5)              114.164          -DE/DX =    0.0                 !
+ ! A3    A(4,1,5)              122.046          -DE/DX =    0.0                 !
+ ! A4    A(1,2,3)              116.4611         -DE/DX =    0.0                 !
+ ! A5    A(1,2,6)              105.9587         -DE/DX =    0.0                 !
+ ! A6    A(1,2,7)              105.9426         -DE/DX =    0.0                 !
+ ! A7    A(3,2,6)              111.0097         -DE/DX =    0.0                 !
+ ! A8    A(3,2,7)              111.0142         -DE/DX =    0.0                 !
+ ! A9    A(6,2,7)              105.7575         -DE/DX =    0.0                 !
+ ! A10   A(2,3,8)              111.4631         -DE/DX =    0.0                 !
+ ! A11   A(2,3,9)              109.6969         -DE/DX =    0.0                 !
+ ! A12   A(2,3,10)             111.4539         -DE/DX =    0.0                 !
+ ! A13   A(8,3,9)              108.1331         -DE/DX =    0.0                 !
+ ! A14   A(8,3,10)             107.8407         -DE/DX =    0.0                 !
+ ! A15   A(9,3,10)             108.1301         -DE/DX =    0.0                 !
+ ! A16   A(1,5,11)             107.8027         -DE/DX =    0.0                 !
+ ! D1    D(4,1,2,3)            180.014          -DE/DX =    0.0                 !
+ ! D2    D(4,1,2,6)            -56.0084         -DE/DX =    0.0                 !
+ ! D3    D(4,1,2,7)             56.0432         -DE/DX =    0.0                 !
+ ! D4    D(5,1,2,3)              0.0002         -DE/DX =    0.0                 !
+ ! D5    D(5,1,2,6)            123.9778         -DE/DX =    0.0                 !
+ ! D6    D(5,1,2,7)           -123.9706         -DE/DX =    0.0                 !
+ ! D7    D(2,1,5,11)           180.03           -DE/DX =    0.0                 !
+ ! D8    D(4,1,5,11)             0.0165         -DE/DX =    0.0                 !
+ ! D9    D(1,2,3,8)             60.3252         -DE/DX =    0.0                 !
+ ! D10   D(1,2,3,9)           -179.9425         -DE/DX =    0.0                 !
+ ! D11   D(1,2,3,10)           -60.2197         -DE/DX =    0.0                 !
+ ! D12   D(6,2,3,8)            -61.017          -DE/DX =    0.0                 !
+ ! D13   D(6,2,3,9)             58.7153         -DE/DX =    0.0                 !
+ ! D14   D(6,2,3,10)           178.438          -DE/DX =    0.0                 !
+ ! D15   D(7,2,3,8)           -178.3505         -DE/DX =    0.0                 !
+ ! D16   D(7,2,3,9)            -58.6182         -DE/DX =    0.0                 !
+ ! D17   D(7,2,3,10)            61.1045         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Summary of Optimized Potential Surface Scan (add -266.0 to energies):
+                           1         2         3         4         5
+     Eigenvalues --    -0.83841  -0.84380  -0.84399  -0.84426  -0.84454
+           R1           1.51331   1.51129   1.51056   1.50948   1.50841
+           R2           1.18907   1.18861   1.18847   1.18828   1.18810
+           R3           1.32893   1.32967   1.32996   1.33111   1.33184
+           R4           1.53851   1.52637   1.52691   1.52771   1.52947
+           R5           1.08439   1.08412   1.08309   1.08221   1.08169
+           R6           1.08439   1.08601   1.08714   1.08764   1.08740
+           R7           1.08039   1.08382   1.08421   1.08469   1.08492
+           R8           1.08375   1.08453   1.08452   1.08440   1.08435
+           R9           1.08375   1.08292   1.08238   1.08225   1.08205
+           R10          0.95252   0.95256   0.95228   0.95234   0.95216
+           A1         123.00242 123.89033 124.12962 124.51066 124.94266
+           A2         115.20315 114.07147 113.85432 113.47855 113.04087
+           A3         121.79443 122.03450 122.00677 121.99360 122.00229
+           A4         118.19050 116.37267 116.03413 115.52721 114.74019
+           A5         104.97658 106.11842 106.29247 106.48922 106.73491
+           A6         104.97658 105.84927 105.85144 106.08505 106.44666
+           A7         111.28946 111.33705 111.59241 111.71591 111.64969
+           A8         111.28946 110.60694 110.32549 109.91167 109.72778
+           A9         105.09580 105.88234 106.12291 106.59005 107.14239
+           A10        112.04250 111.44158 111.42754 111.37261 111.24786
+           A11        110.89448 109.68600 109.70201 109.72819 109.78661
+           A12        110.89448 111.45768 111.44839 111.40090 111.35730
+           A13        107.67981 108.05333 107.94676 107.91343 107.84175
+           A14        107.67981 107.86152 107.89888 107.98494 108.12319
+           A15        107.45419 108.21869 108.29480 108.32122 108.36830
+           A16        107.59361 107.80120 107.80934 107.84493 107.89241
+           D1         180.00000-170.68798-161.09254-151.48659-141.35152
+           D2         -55.26302 -46.21482 -36.37981 -26.80747 -17.10652
+           D3          55.26302  66.00497  76.18595  86.47442  97.07785
+           D4           0.00000   9.99990  19.99981  29.99986  39.99979
+           D5         124.73698 134.47305 144.71253 154.67898 164.24479
+           D6        -124.73698-113.30715-102.72171 -92.03913 -81.57085
+           D7         180.00000 179.22414 178.71059 178.36455 178.53380
+           D8           0.00000  -0.10228  -0.22311  -0.19123  -0.16000
+           D9           0.00000  59.74966  59.45486  59.25172  59.27209
+           D10        120.34974 179.36161 178.93544 178.67307 178.56334
+           D11       -120.34974 -60.80972 -61.13613 -61.37860 -61.41887
+           D12       -121.56964 -62.00983 -62.49038 -62.67037 -62.32968
+           D13         -1.21990  57.60212  56.99021  56.75097  56.96156
+           D14        118.08061 177.43079 176.91863 176.69930 176.97936
+           D15        121.56964-179.44639 179.79361 179.22146 179.03518
+           D16       -118.08061 -59.83444 -60.72580 -61.35720 -61.67358
+           D17          1.21990  59.99423  59.20262  58.59113  58.34422
+                           6         7         8         9        10
+     Eigenvalues --    -0.84477  -0.84489  -0.84487  -0.84474  -0.84456
+           R1           1.50755   1.50667   1.50635   1.50608   1.50653
+           R2           1.18789   1.18785   1.18784   1.18798   1.18809
+           R3           1.33269   1.33298   1.33301   1.33260   1.33179
+           R4           1.53073   1.53287   1.53377   1.53489   1.53456
+           R5           1.08134   1.08131   1.08140   1.08166   1.08211
+           R6           1.08681   1.08571   1.08461   1.08347   1.08288
+           R7           1.08504   1.08505   1.08479   1.08446   1.08391
+           R8           1.08419   1.08412   1.08403   1.08398   1.08405
+           R9           1.08239   1.08252   1.08330   1.08374   1.08460
+           R10          0.95223   0.95231   0.95229   0.95242   0.95251
+           A1         125.33125 125.61961 125.65751 125.51184 125.17974
+           A2         112.65086 112.31756 112.22017 112.28126 112.56833
+           A3         122.01163 122.06272 122.11800 122.19200 122.22888
+           A4         113.84352 112.74418 111.79981 111.00347 110.64275
+           A5         106.91573 107.14396 107.27574 107.39336 107.37770
+           A6         107.00418 107.67599 108.38482 108.96738 109.39381
+           A7         111.46678 111.14101 110.78248 110.40431 110.10183
+           A8         109.62204 109.69799 109.84886 110.05406 110.32469
+           A9         107.71020 108.26761 108.64517 108.94993 108.93477
+           A10        111.19627 111.06293 110.97768 110.83667 110.75418
+           A11        109.83698 109.89154 109.96297 110.01114 110.10199
+           A12        111.28903 111.21893 111.16342 111.13502 111.11073
+           A13        107.83997 107.84667 107.94951 108.06727 108.23695
+           A14        108.22946 108.37720 108.43875 108.51250 108.48091
+           A15        108.33594 108.33646 108.24541 108.18118 108.06185
+           A16        107.97478 108.05976 108.08773 108.10706 108.05490
+           D1        -130.89893-120.11886-109.25317 -98.61552 -88.28009
+           D2          -7.35238   2.46806  12.38779  22.15618  31.90087
+           D3         107.82988 118.73739 129.52891 140.02847 149.97635
+           D4          49.99981  59.99984  69.99989  79.99982  89.99984
+           D5         173.54636-177.41324-168.35915-159.22849-149.81920
+           D6         -71.27138 -61.14391 -51.21804 -41.35619 -31.74373
+           D7         179.16284-179.85586-178.74838-177.99602-177.76184
+           D8           0.02753   0.25800   0.53505   0.67214   0.57620
+           D9          59.36046  59.38124  59.40732  59.29359  59.08900
+           D10        178.64955 178.62978 178.77594 178.75040 178.76298
+           D11        -61.38374 -61.41194 -61.36833 -61.46078 -61.55345
+           D12        -61.67874 -60.93677 -60.18968 -59.68334 -59.44890
+           D13         57.61036  58.31177  59.17893  59.77347  60.22508
+           D14        177.57707 178.27005 179.03467 179.56229 179.90865
+           D15        179.16271 179.36687 179.77370-179.99031-179.71678
+           D16        -61.54820 -61.38459 -60.85769 -60.53351 -60.04280
+           D17         58.41851  58.57369  58.99805  59.25532  59.64077
+                          11        12        13        14        15
+     Eigenvalues --    -0.84443  -0.84441  -0.84456  -0.84484  -0.84524
+           R1           1.50722   1.50804   1.50873   1.50920   1.50898
+           R2           1.18847   1.18862   1.18875   1.18863   1.18852
+           R3           1.33109   1.33032   1.33016   1.32991   1.33040
+           R4           1.53442   1.53330   1.53178   1.52988   1.52794
+           R5           1.08292   1.08386   1.08495   1.08599   1.08685
+           R6           1.08207   1.08201   1.08152   1.08230   1.08218
+           R7           1.08348   1.08304   1.08263   1.08238   1.08221
+           R8           1.08398   1.08410   1.08408   1.08431   1.08430
+           R9           1.08478   1.08505   1.08498   1.08500   1.08476
+           R10          0.95259   0.95266   0.95266   0.95263   0.95260
+           A1         124.89521 124.65436 124.66013 124.75147 125.09312
+           A2         112.85828 113.10662 113.14802 113.05655 112.73769
+           A3         122.22496 122.22790 122.18907 122.19189 122.16695
+           A4         110.52358 110.74709 111.17803 111.61914 112.10241
+           A5         107.29318 107.09089 106.89114 106.66192 106.55647
+           A6         109.66097 109.74410 109.63822 109.46936 109.13760
+           A7         109.85581 109.74907 109.75465 109.94897 110.21057
+           A8         110.59654 110.85453 111.10708 111.31029 111.47551
+           A9         108.83608 108.55597 108.13503 107.64707 107.11932
+           A10        110.66280 110.62766 110.62119 110.69576 110.78600
+           A11        110.08613 110.11213 110.12277 110.16066 110.16331
+           A12        111.13341 111.14592 111.14441 111.09486 111.06989
+           A13        108.37087 108.47769 108.55622 108.59823 108.61791
+           A14        108.47765 108.41997 108.34668 108.23329 108.09491
+           A15        108.02024 107.96882 107.96183 107.96839 108.01687
+           A16        108.06266 108.04444 108.03463 108.04271 108.03568
+           D1         -78.33790 -68.80655 -59.40416 -50.10374 -40.53702
+           D2          41.42379  50.83005  60.36207  70.00865  80.10889
+           D3         159.47863 168.48105 177.34567-173.79590-164.53629
+           D4          99.99993 110.00012 119.99989 129.99998 139.99995
+           D5        -140.23838-130.36329-120.23388-109.88764 -99.35414
+           D6         -22.18354 -12.71229  -3.25028   6.30781  16.00068
+           D7        -178.03455-178.78196-179.74546 179.15778 178.40481
+           D8           0.35390   0.05762  -0.32468  -0.74152  -1.07616
+           D9          58.60670  57.96338  57.28662  56.80440  56.63389
+           D10        178.37891 177.86287 177.28664 176.92922 176.84320
+           D11        -61.98532 -62.54059 -63.11958 -63.47586 -63.51560
+           D12        -59.60027 -60.06486 -60.76209 -61.35685 -61.87171
+           D13         60.17194  59.83464  59.23793  58.76796  58.33759
+           D14        179.80771 179.43118 178.83172 178.36289 177.97879
+           D15       -179.76057-179.97175 179.69126 179.44959 179.31811
+           D16        -59.98835 -60.07225 -60.30873 -60.42559 -60.47259
+           D17         59.64741  59.52429  59.28506  59.16934  59.16861
+                          16        17        18        19        20
+     Eigenvalues --    -0.84570  -0.84613  -0.84643  -0.84655  -0.84643
+           R1           1.50849   1.50788   1.50730   1.50719   1.50730
+           R2           1.18824   1.18786   1.18776   1.18756   1.18775
+           R3           1.33095   1.33154   1.33209   1.33227   1.33212
+           R4           1.52615   1.52445   1.52391   1.52330   1.52388
+           R5           1.08736   1.08742   1.08685   1.08599   1.08485
+           R6           1.08299   1.08366   1.08490   1.08580   1.08694
+           R7           1.08217   1.08241   1.08269   1.08321   1.08364
+           R8           1.08439   1.08462   1.08448   1.08470   1.08445
+           R9           1.08446   1.08423   1.08359   1.08317   1.08268
+           R10          0.95249   0.95237   0.95230   0.95224   0.95228
+           A1         125.43399 125.76302 126.00271 126.07680 125.98978
+           A2         112.38349 112.03110 111.78855 111.69569 111.80133
+           A3         122.17750 122.20125 122.20723 122.22752 122.20722
+           A4         112.51718 112.79720 112.96799 113.00312 112.97865
+           A5         106.51535 106.63500 106.93790 107.36975 107.82954
+           A6         108.74669 108.32736 107.83033 107.35018 106.92420
+           A7         110.56866 110.90687 111.22562 111.44560 111.57215
+           A8         111.57508 111.61391 111.57394 111.44148 111.22254
+           A9         106.62208 106.21949 105.93293 105.85096 105.94110
+           A10        110.90098 111.01514 111.06384 111.08960 111.05454
+           A11        110.16158 110.14463 110.12255 110.11022 110.12090
+           A12        111.04000 111.05262 111.05160 111.08642 111.06495
+           A13        108.60964 108.55218 108.49388 108.37748 108.29305
+           A14        107.94669 107.80878 107.71938 107.68696 107.71450
+           A15        108.08690 108.16817 108.28986 108.38847 108.49310
+           A16        108.05702 108.07604 108.07921 108.09077 108.08502
+           D1         -30.80423 -20.77293 -10.44277   0.01023  10.46497
+           D2          90.50188 101.20376 112.24879 123.30707 134.23729
+           D3        -154.93386-144.83834-134.21080-123.26744-112.21990
+           D4         150.00006 159.99988 170.00013-179.99988-169.99988
+           D5         -88.69383 -78.02343 -67.30832 -56.70304 -46.22755
+           D6          25.87043  35.93447  46.23209  56.72245  67.31526
+           D7         177.99758 178.12766 178.89472 180.00189-178.87499
+           D8          -1.22818  -1.13126  -0.68183  -0.00776   0.68049
+           D9          57.03485  57.82295  58.89487  59.90273  60.97689
+           D10        177.30708 178.08612 179.10205 179.97274-179.07435
+           D11        -62.98457 -62.10694 -60.95399 -59.94554 -58.86851
+           D12        -61.92858 -61.71328 -61.37362 -61.10917 -60.70984
+           D13         58.34364  58.54989  58.83356  58.96084  59.23892
+           D14        178.05200 178.35683 178.77752 179.04256 179.44476
+           D15        179.58579-179.94049-179.42378-179.11381-178.76708
+           D16        -60.14199 -59.67732 -59.21659 -59.04380 -58.81832
+           D17         59.56637  60.12962  60.72737  61.03792  61.38752
+                          21        22        23        24        25
+     Eigenvalues --    -0.84613  -0.84570  -0.84524  -0.84484  -0.84456
+           R1           1.50792   1.50850   1.50918   1.50907   1.50878
+           R2           1.18786   1.18832   1.18839   1.18881   1.18873
+           R3           1.33161   1.33093   1.33043   1.32995   1.33012
+           R4           1.52442   1.52638   1.52754   1.53036   1.53170
+           R5           1.08383   1.08288   1.08230   1.08188   1.08177
+           R6           1.08727   1.08749   1.08669   1.08602   1.08495
+           R7           1.08416   1.08445   1.08485   1.08485   1.08506
+           R8           1.08465   1.08421   1.08456   1.08393   1.08411
+           R9           1.08234   1.08220   1.08211   1.08246   1.08265
+           R10          0.95238   0.95250   0.95262   0.95267   0.95267
+           A1         125.76634 125.44825 125.10484 124.78722 124.65309
+           A2         112.02895 112.38526 112.72088 113.04796 113.14787
+           A3         122.20035 122.16122 122.17205 122.16480 122.19605
+           A4         112.79059 112.52888 112.07278 111.66136 111.13345
+           A5         108.31405 108.76412 109.15678 109.45469 109.65594
+           A6         106.64570 106.50229 106.55057 106.67651 106.91037
+           A7         111.61706 111.57777 111.49335 111.30958 111.11795
+           A8         110.91338 110.55706 110.20880 109.91874 109.75893
+           A9         106.21936 106.61348 107.11997 107.63445 108.12879
+           A10        111.05479 111.03653 111.08867 111.09384 111.13585
+           A11        110.14206 110.15550 110.17089 110.14394 110.13469
+           A12        111.01786 110.89442 110.79203 110.66885 110.63318
+           A13        108.15990 108.10329 107.98215 108.01064 107.95711
+           A14        107.80934 107.93570 108.09977 108.22291 108.33722
+           A15        108.55744 108.62121 108.61386 108.61317 108.55446
+           A16        108.07531 108.05259 108.03190 108.02553 108.02444
+           D1          20.75070  30.82356  40.53525  50.04762  59.38101
+           D2         144.80589 154.97747 164.55076 173.75752-177.37301
+           D3        -101.23736 -90.46651 -80.08729 -70.06142 -60.37686
+           D4        -159.99981-149.99980-139.99999-129.99989-120.00008
+           D5         -35.94462 -25.84589 -15.98448  -6.29000   3.24590
+           D6          78.01214  88.71012  99.37746 109.89107 120.24205
+           D7        -178.17214-177.97749-178.43723-179.18903 179.78503
+           D8           1.10820   1.23019   1.04546   0.76487   0.38667
+           D9          61.99767  63.00637  63.43879  63.54623  63.11415
+           D10       -178.20601-177.27100-176.94639-176.81762-177.29567
+           D11        -57.93618 -56.99254 -56.73330 -56.70232 -57.28246
+           D12        -60.21898 -59.57794 -59.26193 -59.10976 -59.28951
+           D13         59.57735  60.14469  60.35289  60.52639  60.30066
+           D14        179.84718-179.57686-179.43402-179.35832-179.68613
+           D15       -178.45234-178.04695-178.08312-178.26751-178.83804
+           D16        -58.65601 -58.32432 -58.46830 -58.63136 -59.24786
+           D17         61.61381  61.95414  61.74479  61.48393  60.76535
+                          26        27        28        29        30
+     Eigenvalues --    -0.84441  -0.84443  -0.84456  -0.84474  -0.84487
+           R1           1.50810   1.50713   1.50655   1.50616   1.50638
+           R2           1.18866   1.18846   1.18822   1.18800   1.18782
+           R3           1.33035   1.33122   1.33185   1.33259   1.33299
+           R4           1.53340   1.53427   1.53488   1.53470   1.53383
+           R5           1.08183   1.08213   1.08271   1.08353   1.08464
+           R6           1.08366   1.08313   1.08212   1.08169   1.08147
+           R7           1.08492   1.08496   1.08439   1.08385   1.08329
+           R8           1.08415   1.08384   1.08401   1.08395   1.08407
+           R9           1.08303   1.08353   1.08394   1.08448   1.08479
+           R10          0.95263   0.95251   0.95247   0.95236   0.95226
+           A1         124.64961 124.93028 125.19180 125.50962 125.65378
+           A2         113.11917 112.82336 112.57071 112.29760 112.21737
+           A3         122.21900 122.22484 122.21394 122.17702 122.12474
+           A4         110.73003 110.48561 110.58753 111.00088 111.76480
+           A5         109.76711 109.68336 109.42433 108.99246 108.38890
+           A6         107.09477 107.31018 107.38267 107.39704 107.27154
+           A7         110.86578 110.59739 110.35090 110.08418 109.84822
+           A8         109.73345 109.85714 110.07955 110.40207 110.77549
+           A9         108.55037 108.83346 108.95115 108.89428 108.69036
+           A10        111.15303 111.12154 111.12605 111.13201 111.15698
+           A11        110.10550 110.09691 110.06681 110.02046 109.95964
+           A12        110.60957 110.67355 110.73573 110.84676 110.98249
+           A13        107.98122 108.01725 108.08896 108.17760 108.24520
+           A14        108.43493 108.45149 108.50181 108.48759 108.44437
+           A15        108.46856 108.39032 108.22847 108.07905 107.94923
+           A16        108.04503 108.05792 108.08726 108.10122 108.09482
+           D1          68.74823  78.33834  88.26063  98.57532 109.27136
+           D2        -168.52095-159.48717-149.97863-140.01623-129.53087
+           D3         -50.86211 -41.41357 -31.86426 -22.19443 -12.33677
+           D4        -110.00013-100.00010 -89.99991 -79.99992 -69.99981
+           D5          12.73070  22.17439  31.76083  41.40853  51.19797
+           D6         130.38954 140.24799 149.87520 159.23034 168.39206
+           D7         178.81769 178.07745 177.74569 177.97424 178.75663
+           D8           0.03475  -0.31229  -0.57415  -0.65553  -0.54409
+           D9          62.58528  61.99923  61.57539  61.40861  61.36759
+           D10       -177.80245-178.36930-178.72034-178.80287-178.78325
+           D11        -57.93015 -58.55908 -59.09130 -59.31902 -59.41409
+           D12        -59.50482 -59.63682 -59.63808 -59.35727 -58.98066
+           D13         60.10744  59.99465  60.06619  60.43125  60.86851
+           D14        179.97975 179.80487 179.69523 179.91510-179.76233
+           D15       -179.40177-179.79526-179.92880-179.61296-179.06867
+           D16        -59.78951 -60.16378 -60.22453 -59.82444 -59.21950
+           D17         60.08279  59.64643  59.40451  59.65941  60.14965
+                          31        32        33        34        35
+     Eigenvalues --    -0.84489  -0.84477  -0.84455  -0.84426  -0.84399
+           R1           1.50675   1.50750   1.50831   1.50937   1.51040
+           R2           1.18784   1.18792   1.18809   1.18827   1.18847
+           R3           1.33300   1.33256   1.33183   1.33096   1.33021
+           R4           1.53260   1.53099   1.52939   1.52795   1.52685
+           R5           1.08573   1.08678   1.08745   1.08761   1.08716
+           R6           1.08130   1.08142   1.08174   1.08229   1.08310
+           R7           1.08266   1.08227   1.08205   1.08217   1.08245
+           R8           1.08411   1.08423   1.08438   1.08447   1.08456
+           R9           1.08501   1.08507   1.08498   1.08468   1.08428
+           R10          0.95229   0.95231   0.95237   0.95243   0.95251
+           A1         125.61508 125.35247 124.96166 124.52073 124.14955
+           A2         112.33063 112.63383 113.03191 113.46332 113.82364
+           A3         122.05421 122.00814 121.99207 121.99952 122.01561
+           A4         112.77601 113.80808 114.74122 115.48122 116.04170
+           A5         107.70257 107.02741 106.45221 106.09764 105.89623
+           A6         107.11682 106.91898 106.73583 106.52397 106.30829
+           A7         109.70729 109.65729 109.73502 109.93926 110.24562
+           A8         111.13369 111.44316 111.64200 111.69281 111.59498
+           A9         108.23199 107.71003 107.13512 106.58861 106.13743
+           A10        111.21519 111.27910 111.34507 111.40015 111.44136
+           A11        109.89448 109.83527 109.78667 109.74427 109.71683
+           A12        111.08532 111.18911 111.26760 111.34073 111.40001
+           A13        108.31745 108.35512 108.36404 108.33571 108.27947
+           A14        108.36174 108.24420 108.12367 108.00018 107.90821
+           A15        107.85883 107.82555 107.83763 107.90093 107.97364
+           A16        108.04602 107.98134 107.91223 107.86038 107.82218
+           D1         120.09737 130.84706 141.36051 151.45372 161.19897
+           D2        -118.70913-107.84322 -97.05502 -86.49202 -76.14341
+           D3          -2.48168   7.35156  17.12404  26.80921  36.46500
+           D4         -59.99989 -49.99993 -39.99978 -29.99983 -19.99992
+           D5          61.19361  71.30978  81.58470  92.05443 102.65770
+           D6         177.42106-173.49544-164.23625-154.64434-144.73389
+           D7         179.83712-179.17044-178.50321-178.36476-178.64188
+           D8          -0.25617   0.01489   0.18236   0.22307   0.18798
+           D9          61.40712  61.41465  61.41384  61.42433  61.20375
+           D10       -178.65883-178.60214-178.58150-178.59910-178.88173
+           D11        -59.37915 -59.33662 -59.28288 -59.20301 -59.37538
+           D12        -58.63951 -58.41890 -58.36244 -58.55093 -59.13716
+           D13         61.29454  61.56430  61.64222  61.42564  60.77737
+           D14       -179.42578-179.17017-179.05917-179.17827-179.71628
+           D15       -178.29295-177.58530-176.98842-176.66071-176.82164
+           D16        -58.35890 -57.60210 -56.98376 -56.68414 -56.90712
+           D17         60.92078  61.66343  62.31485  62.71195  62.59923
+                          36        37
+     Eigenvalues --    -0.84380  -0.84373
+           R1           1.51118   1.51145
+           R2           1.18857   1.18864
+           R3           1.32963   1.32947
+           R4           1.52613   1.52593
+           R5           1.08635   1.08522
+           R6           1.08408   1.08523
+           R7           1.08288   1.08328
+           R8           1.08458   1.08470
+           R9           1.08381   1.08333
+           R10          0.95255   0.95258
+           A1         123.88366 123.78996
+           A2         114.06985 114.16403
+           A3         122.04284 122.04600
+           A4         116.34960 116.46105
+           A5         105.86009 105.95874
+           A6         106.11864 105.94259
+           A7         110.61511 111.00969
+           A8         111.35984 111.01425
+           A9         105.86227 105.75755
+           A10        111.45742 111.46306
+           A11        109.70276 109.69686
+           A12        111.43964 111.45393
+           A13        108.21348 108.13309
+           A14        107.84459 107.84066
+           A15        108.06054 108.13008
+           A16        107.81106 107.80274
+           D1         170.68434 180.01398
+           D2         -66.00492 -56.00839
+           D3          46.19704  56.04318
+           D4          -9.99980   0.00016
+           D5         113.31095 123.97780
+           D6        -134.48710-123.97064
+           D7        -179.22838 180.03002
+           D8           0.10159   0.01647
+           D9          60.79684  60.32524
+           D10       -179.37013-179.94246
+           D11        -59.73943 -60.21974
+           D12        -60.01119 -61.01704
+           D13         59.82184  58.71526
+           D14        179.45253 178.43799
+           D15       -177.44227-178.35051
+           D16        -57.60924 -58.61821
+           D17         62.02146  61.10451
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.028394    0.247702    0.580916
+      2          6           0       -1.476054    0.392997    0.585081
+      3          6           0       -2.121826    0.817258   -0.730758
+      4          8           0        0.663944   -0.075611    1.531924
+      5          8           0        0.597629    0.514069   -0.590628
+      6          1           0       -1.867141   -0.562210    0.920229
+      7          1           0       -1.705123    1.099298    1.376527
+      8          1           0       -1.921624    0.101977   -1.519296
+      9          1           0       -3.196784    0.888222   -0.604282
+     10          1           0       -1.756426    1.783120   -1.058158
+     11          1           0        1.537512    0.394878   -0.491555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.511454   0.000000
+     3  C    2.582311   1.525927   0.000000
+     4  O    1.188643   2.386566   3.698305   0.000000
+     5  O    1.329472   2.386863   2.739890   2.203939   0.000000
+     6  H    2.089054   1.085216   2.166462   2.649027   3.084828
+     7  H    2.088850   1.085228   2.166527   2.648969   3.084616
+     8  H    2.869616   2.170629   1.083282   4.003329   2.716409
+     9  H    3.495244   2.149591   1.084696   4.516367   3.812840
+    10  H    2.868738   2.170550   1.083328   4.002699   2.714894
+    11  H    1.857227   3.200114   3.691393   2.253652   0.952576
+                    6          7          8          9         10
+     6  H    0.000000
+     7  H    1.730627   0.000000
+     8  H    2.528912   3.070393   0.000000
+     9  H    2.489144   2.488617   1.755410   0.000000
+    10  H    3.070318   2.529415   1.751052   1.755414   0.000000
+    11  H    3.807994   3.807968   3.620451   4.761266   3.619155
+                   11
+    11  H    0.000000
+ Stoichiometry    C3H6O2
+ Framework group  C1[X(C3H6O2)]
+ Deg. of freedom    27
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.655241   -0.099286   -0.000093
+      2          6           0        0.703089   -0.762182   -0.000026
+      3          6           0        1.913274    0.167282    0.000069
+      4          8           0       -1.682590   -0.697136    0.000073
+      5          8           0       -0.612336    1.229493   -0.000063
+      6          1           0        0.715438   -1.417108    0.865199
+      7          1           0        0.715303   -1.416896   -0.865428
+      8          1           0        1.923560    0.804540    0.876024
+      9          1           0        2.825263   -0.419950   -0.000915
+     10          1           0        1.922538    0.805812   -0.875027
+     11          1           0       -1.509426    1.549853    0.000366
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          10.0458999           3.9583431           2.9404264
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A)
+       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A)
+ Beta  Orbitals:
+       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A)
+       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
+                 (A) (A) (A) (A) (A) (A) (A)
+ The electronic state is 1-A.
+ Alpha  occ. eigenvalues --  -20.61664 -20.54749 -11.38243 -11.24463 -11.22430
+ Alpha  occ. eigenvalues --   -1.47680  -1.36516  -1.06616  -0.90890  -0.82427
+ Alpha  occ. eigenvalues --   -0.70175  -0.67279  -0.66254  -0.59538  -0.58626
+ Alpha  occ. eigenvalues --   -0.55465  -0.52321  -0.51760  -0.46982  -0.43995
+ Alpha virt. eigenvalues --    0.19279   0.21967   0.25477   0.29353   0.30592
+ Alpha virt. eigenvalues --    0.31385   0.35297   0.39152   0.43298   0.48433
+ Alpha virt. eigenvalues --    0.55610   0.72287   0.74476   0.75805   0.77969
+ Alpha virt. eigenvalues --    0.82871   0.90356   0.92717   0.96447   0.97243
+ Alpha virt. eigenvalues --    1.04297   1.08056   1.12245   1.13901   1.15594
+ Alpha virt. eigenvalues --    1.16450   1.19821   1.23447   1.24352   1.25420
+ Alpha virt. eigenvalues --    1.26901   1.35065   1.37051   1.59443   1.60131
+ Alpha virt. eigenvalues --    1.69571   1.75803   1.79927   1.82504   1.99218
+ Alpha virt. eigenvalues --    2.05337   2.07891   2.08169   2.12224   2.18205
+ Alpha virt. eigenvalues --    2.22338   2.24930   2.29918   2.33113   2.43150
+ Alpha virt. eigenvalues --    2.59452   2.64228   2.65579   2.66284   2.78716
+ Alpha virt. eigenvalues --    2.83916   2.90695   3.02473   3.10491   3.25134
+ Alpha virt. eigenvalues --    3.38848   3.49771   4.27223   4.52150   4.56422
+ Alpha virt. eigenvalues --    4.72765   4.96674
+  Beta  occ. eigenvalues --  -20.61664 -20.54749 -11.38243 -11.24463 -11.22430
+  Beta  occ. eigenvalues --   -1.47680  -1.36516  -1.06616  -0.90890  -0.82427
+  Beta  occ. eigenvalues --   -0.70175  -0.67279  -0.66254  -0.59538  -0.58626
+  Beta  occ. eigenvalues --   -0.55465  -0.52321  -0.51760  -0.46982  -0.43995
+  Beta virt. eigenvalues --    0.19279   0.21967   0.25477   0.29353   0.30592
+  Beta virt. eigenvalues --    0.31385   0.35297   0.39152   0.43298   0.48433
+  Beta virt. eigenvalues --    0.55610   0.72287   0.74476   0.75805   0.77969
+  Beta virt. eigenvalues --    0.82871   0.90356   0.92717   0.96447   0.97243
+  Beta virt. eigenvalues --    1.04297   1.08056   1.12245   1.13901   1.15594
+  Beta virt. eigenvalues --    1.16450   1.19821   1.23447   1.24352   1.25420
+  Beta virt. eigenvalues --    1.26901   1.35065   1.37051   1.59443   1.60131
+  Beta virt. eigenvalues --    1.69571   1.75803   1.79927   1.82504   1.99218
+  Beta virt. eigenvalues --    2.05337   2.07891   2.08169   2.12224   2.18205
+  Beta virt. eigenvalues --    2.22338   2.24930   2.29918   2.33113   2.43150
+  Beta virt. eigenvalues --    2.59452   2.64228   2.65579   2.66284   2.78716
+  Beta virt. eigenvalues --    2.83916   2.90695   3.02473   3.10491   3.25134
+  Beta virt. eigenvalues --    3.38848   3.49771   4.27223   4.52150   4.56422
+  Beta virt. eigenvalues --    4.72765   4.96674
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    4.094792   0.371408  -0.042936   0.603413   0.300949  -0.033982
+     2  C    0.371408   5.236639   0.294476  -0.076338  -0.089018   0.392829
+     3  C   -0.042936   0.294476   5.113675   0.002730  -0.001301  -0.034116
+     4  O    0.603413  -0.076338   0.002730   8.116398  -0.091414   0.000211
+     5  O    0.300949  -0.089018  -0.001301  -0.091414   8.323050   0.001773
+     6  H   -0.033982   0.392829  -0.034116   0.000211   0.001773   0.486253
+     7  H   -0.033999   0.392817  -0.034111   0.000211   0.001775  -0.020724
+     8  H   -0.003149  -0.036233   0.395125  -0.000006   0.001520  -0.002119
+     9  H    0.003540  -0.034649   0.391156  -0.000043   0.000098  -0.002852
+    10  H   -0.003156  -0.036252   0.395131  -0.000006   0.001522   0.003490
+    11  H   -0.009752   0.007978  -0.000420   0.008896   0.247658  -0.000220
+               7          8          9         10         11
+     1  C   -0.033999  -0.003149   0.003540  -0.003156  -0.009752
+     2  C    0.392817  -0.036233  -0.034649  -0.036252   0.007978
+     3  C   -0.034111   0.395125   0.391156   0.395131  -0.000420
+     4  O    0.000211  -0.000006  -0.000043  -0.000006   0.008896
+     5  O    0.001775   0.001520   0.000098   0.001522   0.247658
+     6  H   -0.020724  -0.002119  -0.002852   0.003490  -0.000220
+     7  H    0.486300   0.003489  -0.002862  -0.002111  -0.000220
+     8  H    0.003489   0.515375  -0.026762  -0.025771  -0.000098
+     9  H   -0.002862  -0.026762   0.530154  -0.026765   0.000010
+    10  H   -0.002111  -0.025771  -0.026765   0.515364  -0.000098
+    11  H   -0.000220  -0.000098   0.000010  -0.000098   0.280564
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+               7          8          9         10         11
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
+     4  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     5  O    0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
+     9  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
+    11  H    0.000000   0.000000   0.000000   0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C    0.752873   0.000000
+     2  C   -0.423657   0.000000
+     3  C   -0.479408   0.000000
+     4  O   -0.564051   0.000000
+     5  O   -0.696611   0.000000
+     6  H    0.209459   0.000000
+     7  H    0.209436   0.000000
+     8  H    0.178631   0.000000
+     9  H    0.168976   0.000000
+    10  H    0.178652   0.000000
+    11  H    0.465701   0.000000
+ Sum of Mulliken charges =  -0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.752873   0.000000
+     2  C   -0.004762   0.000000
+     3  C    0.046850   0.000000
+     4  O   -0.564051   0.000000
+     5  O   -0.230910   0.000000
+ Electronic spatial extent (au):  <R**2>=            433.8576
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              1.5784    Y=              0.9998    Z=              0.0004  Tot=              1.8684
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -32.1228   YY=            -30.1481   ZZ=            -29.1955
+   XY=             -6.2864   XZ=             -0.0007   YZ=              0.0016
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -1.6340   YY=              0.3407   ZZ=              1.2933
+   XY=             -6.2864   XZ=             -0.0007   YZ=              0.0016
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=             -3.5801  YYY=              5.5863  ZZZ=              0.0016  XYY=             -5.4945
+  XXY=             12.0059  XXZ=              0.0015  XZZ=             -2.9904  YZZ=              0.3717
+  YYZ=              0.0020  XYZ=             -0.0020
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=           -364.6478 YYYY=           -137.1470 ZZZZ=            -37.9889 XXXY=            -24.4890
+ XXXZ=             -0.0058 YYYX=            -14.4064 YYYZ=              0.0021 ZZZX=              0.0026
+ ZZZY=              0.0015 XXYY=            -74.8424 XXZZ=            -65.7360 YYZZ=            -28.4843
+ XXYZ=              0.0068 YYXZ=             -0.0045 ZZXY=             -0.1387
+ N-N= 1.800535690832D+02 E-N=-9.874374079664D+02  KE= 2.664042200412D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  C(13)              0.00000       0.00000       0.00000       0.00000
+     4  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     5  O(17)              0.00000      -0.00000      -0.00000      -0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+     9  H(1)               0.00000       0.00000       0.00000       0.00000
+    10  H(1)               0.00000       0.00000       0.00000       0.00000
+    11  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+     9   Atom        0.000000      0.000000      0.000000
+    10   Atom        0.000000      0.000000      0.000000
+    11   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     4 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000    -0.000    -0.000    -0.000  1.0000  0.0000  0.0000
+     5 O(17)  Bbb     0.0000    -0.000    -0.000    -0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000    -0.000    -0.000    -0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     9 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    10 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+    11 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ 1\1\GINC-SFX3\Scan\UHF\6-31G(d)\C3H6O2\HF6839\26-Dec-2022\0\\# opt=mod
+ redundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient\\Dihedr
+ al Scan at UHF/6-31G*\\0,1\C,0.0283938344,0.24770233,0.5809160104\C,-1
+ .4760543351,0.3929970883,0.5850812399\C,-2.1218264854,0.8172577554,-0.
+ 7307580877\O,0.6639441214,-0.0756111889,1.5319236578\O,0.5976290801,0.
+ 5140694747,-0.5906277027\H,-1.8671414981,-0.5622104246,0.9202291179\H,
+ -1.7051229459,1.0992981534,1.3765274109\H,-1.9216237946,0.1019766756,-
+ 1.5192959918\H,-3.1967838009,0.8882219622,-0.604282444\H,-1.7564260186
+ ,1.7831204571,-1.0581584586\H,1.5375118445,0.3948777176,-0.4915547521\
+ \Version=ES64L-G16RevB.01\State=1-A\HF=-266.83841,-266.8438028,-266.84
+ 39932,-266.8442621,-266.844545,-266.8447734,-266.8448908,-266.8448724,
+ -266.8447397,-266.8445613,-266.8444283,-266.8444148,-266.8445554,-266.
+ 844843,-266.8452433,-266.8456973,-266.8461252,-266.8464348,-266.846547
+ 9,-266.8464348,-266.8461252,-266.8456971,-266.845243,-266.844843,-266.
+ 8445555,-266.8444148,-266.844428,-266.8445616,-266.8447399,-266.844872
+ 3,-266.844891,-266.8447737,-266.8445451,-266.8442623,-266.8439939,-266
+ .843803,-266.843734\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
+ ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0
+ .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
+ ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.
+ ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
+ 0.,0.,0.,0.,0.\RMSD=6.098e-09,8.956e-09,7.872e-09,4.849e-09,6.450e-09,
+ 6.458e-09,6.675e-09,8.139e-09,9.438e-09,7.162e-09,5.526e-09,9.965e-09,
+ 8.200e-09,4.019e-09,4.898e-09,4.620e-09,8.623e-09,7.691e-09,3.787e-09,
+ 5.393e-09,3.656e-09,6.975e-09,5.733e-09,5.232e-09,5.417e-09,9.696e-09,
+ 6.364e-09,3.856e-09,4.285e-09,6.979e-09,4.122e-09,6.351e-09,7.382e-09,
+ 4.089e-09,9.392e-09,8.920e-09,4.900e-09\PG=C01 [X(C3H6O2)]\\@
+
+
+ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE
+ HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.
+ Job cpu time:       0 days  0 hours 18 minutes  2.7 seconds.
+ Elapsed time:       0 days  0 hours  5 minutes 46.9 seconds.
+ File lengths (MBytes):  RWF=     14 Int=      0 D2E=      0 Chk=      4 Scr=      1
+ Normal termination of Gaussian 16 at Mon Dec 26 16:45:35 2022.
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/HC_CT_CT_HC_Gaussian_multiplicity_1.txt b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/HC_CT_CT_HC_Gaussian_multiplicity_1.txt
new file mode 100644
index 0000000..931572c
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/HC_CT_CT_HC_Gaussian_multiplicity_1.txt
@@ -0,0 +1,51 @@
+#!/bin/bash
+
+#SBATCH --job-name 4c_m1_HC_CT_CT_HC
+#SBATCH -q primary
+#SBATCH -N 1
+#SBATCH -n 4
+#SBATCH --mem=32G
+#SBATCH --constraint=intel
+#SBATCH --mail-type=ALL
+#SBATCH --mail-user=bc118@wayne.edu
+#SBATCH -o output_%j.out
+#SBATCH -e errors_%j.err
+#SBATCH -t 168:0:0
+
+echo  "Running on host" hostname
+echo  "Time is" date
+
+source ~/.bashrc
+
+module swap gnu7 intel/2019
+
+
+JOB=HC_CT_CT_HC_multiplicity_1
+DIR=/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/ethane_HC_CT_CT_HC/multiplicity_1/guassian_runs
+
+
+g16<< EOF > $DIR/$JOB.log
+
+
+
+
+%chk=$JOB.chk
+%nproc=4
+%mem=32GB
+# opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient
+
+Dihedral Scan at UHF/6-31G*
+
+0 1
+C          0.0000    0.0000    0.0000
+C         -1.5000    0.0000    0.0000
+H          0.3256   -0.9455    0.0000
+H          0.3256    0.4728   -0.8188
+H          0.3256    0.4728    0.8188
+H         -1.8256    0.9455   -0.0000
+H         -1.8256   -0.4728   -0.8188
+H         -1.8256   -0.4728    0.8188
+
+D 3 1 2 6 S 36 10.0
+
+EOF
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2 b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2
new file mode 100644
index 0000000..81e0e68
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2
@@ -0,0 +1,30 @@
+@<TRIPOS>MOLECULE
+TMP
+    8    7    1    0    0
+SMALL
+NO_CHARGES
+****
+Energy = 0
+
+@<TRIPOS>ATOM
+      1  C          0.0000    0.0000    0.0000    C    1  TMP        0.000000
+      2  C         -1.5000    0.0000    0.0000    C    1  TMP        0.000000
+      3  H          0.3256   -0.9455    0.0000    H    1  TMP        0.000000
+      4  H          0.3256    0.4728   -0.8188    H    1  TMP        0.000000
+      5  H          0.3256    0.4728    0.8188    H    1  TMP        0.000000
+      6  H         -1.8256    0.9455   -0.0000    H    1  TMP        0.000000
+      7  H         -1.8256   -0.4728   -0.8188    H    1  TMP        0.000000
+      8  H         -1.8256   -0.4728    0.8188    H    1  TMP        0.000000
+@<TRIPOS>BOND
+    1     1     2  1
+    2     1     3  1
+    3     1     4  1
+    4     1     5  1
+    5     2     6  1
+    6     2     7  1
+    7     2     8  1
+
+@<TRIPOS>SUBSTRUCTURE
+1 ****        1 TEMP                        0 ****  **** 0 ROOT
+
+#generated by VMD
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf
new file mode 100644
index 0000000..9ba3135
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf
@@ -0,0 +1,45 @@
+PSF
+
+       3 !NTITLE
+ REMARKS this file GOMC_simulations/GOMC_pdb_psf_ff_files - created by mBuild/foyer/gmso using MoSDeF-GOMC
+ REMARKS parameters from the {'TMP': '/Users/calcraven/Dropbox/Mac/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/MoSDeF-dihedral-fit/mosdef_dihedral_fit/utils/files/oplsaa_ethane_HC_CT_CT_HC.xml'} force field via MoSDef
+ REMARKS created on 2023-10-09 13:54:45.626748
+
+
+       8 !NATOM
+       1 A    1    TMP  C1   CT      -0.180000       12.0110
+       2 A    1    TMP  C2   CT      -0.180000       12.0110
+       3 A    1    TMP  H1   HC       0.060000        1.0080
+       4 A    1    TMP  H2   HC       0.060000        1.0080
+       5 A    1    TMP  H3   HC       0.060000        1.0080
+       6 A    1    TMP  H4   HC       0.060000        1.0080
+       7 A    1    TMP  H5   HC       0.060000        1.0080
+       8 A    1    TMP  H6   HC       0.060000        1.0080
+
+       7 !NBOND: bonds
+       1       2       1       3       1       4       1       5
+       2       6       2       7       2       8
+
+      12 !NTHETA: angles
+       2       1       3       2       1       4       2       1       5
+       3       1       4       3       1       5       4       1       5
+       1       2       6       1       2       7       1       2       8
+       6       2       7       6       2       8       7       2       8
+
+       9 !NPHI: dihedrals
+       3       1       2       6       3       1       2       7
+       3       1       2       8       4       1       2       6
+       4       1       2       7       4       1       2       8
+       5       1       2       6       5       1       2       7
+       5       1       2       8
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+       0 !NACC: acceptors
+
+       0 !NNB
+
+       0 !NGRP
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp
new file mode 100644
index 0000000..75ef0de
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp
@@ -0,0 +1,72 @@
+* GOMC_simulations/GOMC_pdb_psf_ff_files - created by mBuild using the on 2023-10-09 13:54:45.527036.
+* These parameters use the non-bonded LJ form --- with these force field(s) via MoSDef  {'TMP': '/Users/calcraven/Dropbox/Mac/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/MoSDeF-dihedral-fit/mosdef_dihedral_fit/utils/files/oplsaa_ethane_HC_CT_CT_HC.xml'}.
+*  1-4 electrostatic scaling = {'TMP': 0.5} , and 1-4 non-bonded scaling = {'TMP': 0.5}, and non-bonded mixing rule = geometric
+
+*               8 atoms
+*               7 bonds
+*              12 angles
+*               9 dihedrals
+*               0 impropers
+
+
+* masses
+
+! atom_types      mass            ! atomClass_ResidueName
+* CT              12.011          ! TMP_opls_135
+* HC              1.008           ! TMP_opls_140
+
+BONDS * harmonic
+!
+! V(bond) = Kb(b - b0)**2
+!
+! Kb: kcal/mol/A**2 (LJ) and  K/A**2 (Mie and Exp6)
+! b0: A
+! Kb (kcal/mol) = Kb_K (K) * Boltz. const.; (9999999999 if no stretching)
+!
+! type_1   type_2     Kb              b0              ! extended_type_1      extended_type_2
+CT         CT         268.0           1.529           ! TMP_opls_135         TMP_opls_135
+CT         HC         340.0           1.09            ! TMP_opls_135         TMP_opls_140
+
+ANGLES * harmonic
+!
+! V(angle) = Ktheta(Theta - Theta0)**2
+!
+! Ktheta: kcal/mol/rad**2 (LJ) and  K/rad**2 (Mie and Exp6)
+! Theta0: degrees
+!
+!  Boltzmann = 0.0019872041 kcal / (mol * K)
+!
+! Ktheta (kcal/mol) = Ktheta_K (K) * Boltz. const.
+!
+! type_1   type_2     type_3     Ktheta          Theta0          ! extended_type_1      extended_type_2      extended_type_3
+CT         CT         HC         37.5            110.7           ! TMP_opls_135         TMP_opls_135         TMP_opls_140
+HC         CT         HC         33.0            107.8           ! TMP_opls_140         TMP_opls_135         TMP_opls_140
+
+DIHEDRALS * CHARMM
+!
+! V(dihedral) = Kchi(1 + cos(n(chi) - delta)), where delta also called chi0
+! NOTE: For the CHARMM FF n=0 is a harmonic dihedral, which is not supported. CHARMM FF where n=0 -->  V(dihedral) = Kchi(chi - chi0)**2)
+!
+! Kchi: kcal/mol (LJ) and K (Mie and Exp6)
+! n: multiplicity
+! delta: degrees
+!
+! Kchi (kcal/mol) = Kchi_K (K) * Boltz. const.
+! Boltzmann = 0.0019872041 kcal / (mol * K)
+!
+! type_1   type_2     type_3     type_4     Kchi            n          delta           ! extended_type_1      extended_type_2      extended_type_3      extended_type_4
+HC         CT         CT         HC         -0.15           3          180.0           ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140
+! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)]
+! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) =  3.608224830031759e-16
+
+NONBONDED
+!
+! V(Lennard-Jones) = Epsilon,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!                                    or
+! V(Lennard-Jones) = 4 * Epsilon,i,j[(Sigma,i,j/ri,j)**12 - (Sigma,i,j/ri,j)**6]
+!
+! type_1   ignored         epsilon         Rmin/2          ignored         epsilon,1-4     Rmin/2,1-4      ! extended_type_1      extended_type_2
+CT         0.0             -0.066          1.9643085845    0.0             -0.033          1.9643085845    ! TMP_opls_135         TMP_opls_135
+HC         0.0             -0.03           1.4030775604    0.0             -0.015          1.4030775604    ! TMP_opls_140         TMP_opls_140
+
+END
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
new file mode 100644
index 0000000..050b317
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
@@ -0,0 +1,74 @@
+* This file was modified from the original GOMC FF file, by zeroing out the fitted dihedral = ['HC', 'CT', 'CT', 'HC'].
+* NOTE: The selected dihedrals may have been zeroed out in the original force field file (XML file), but are rezeroed here also.
+* GOMC_simulations/GOMC_pdb_psf_ff_files - created by mBuild using the on 2023-10-09 13:54:45.527036.
+* These parameters use the non-bonded LJ form --- with these force field(s) via MoSDef  {'TMP': '/Users/calcraven/Dropbox/Mac/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/MoSDeF-dihedral-fit/mosdef_dihedral_fit/utils/files/oplsaa_ethane_HC_CT_CT_HC.xml'}.
+*  1-4 electrostatic scaling = {'TMP': 0.5} , and 1-4 non-bonded scaling = {'TMP': 0.5}, and non-bonded mixing rule = geometric
+
+*               8 atoms
+*               7 bonds
+*              12 angles
+*               9 dihedrals
+*               0 impropers
+
+
+* masses
+
+! atom_types      mass            ! atomClass_ResidueName
+* CT              12.011          ! TMP_opls_135
+* HC              1.008           ! TMP_opls_140
+
+BONDS * harmonic
+!
+! V(bond) = Kb(b - b0)**2
+!
+! Kb: kcal/mol/A**2 (LJ) and  K/A**2 (Mie and Exp6)
+! b0: A
+! Kb (kcal/mol) = Kb_K (K) * Boltz. const.; (9999999999 if no stretching)
+!
+! type_1   type_2     Kb              b0              ! extended_type_1      extended_type_2
+CT         CT         268.0           1.529           ! TMP_opls_135         TMP_opls_135
+CT         HC         340.0           1.09            ! TMP_opls_135         TMP_opls_140
+
+ANGLES * harmonic
+!
+! V(angle) = Ktheta(Theta - Theta0)**2
+!
+! Ktheta: kcal/mol/rad**2 (LJ) and  K/rad**2 (Mie and Exp6)
+! Theta0: degrees
+!
+!  Boltzmann = 0.0019872041 kcal / (mol * K)
+!
+! Ktheta (kcal/mol) = Ktheta_K (K) * Boltz. const.
+!
+! type_1   type_2     type_3     Ktheta          Theta0          ! extended_type_1      extended_type_2      extended_type_3
+CT         CT         HC         37.5            110.7           ! TMP_opls_135         TMP_opls_135         TMP_opls_140
+HC         CT         HC         33.0            107.8           ! TMP_opls_140         TMP_opls_135         TMP_opls_140
+
+DIHEDRALS * CHARMM
+!
+! V(dihedral) = Kchi(1 + cos(n(chi) - delta)), where delta also called chi0
+! NOTE: For the CHARMM FF n=0 is a harmonic dihedral, which is not supported. CHARMM FF where n=0 -->  V(dihedral) = Kchi(chi - chi0)**2)
+!
+! Kchi: kcal/mol (LJ) and K (Mie and Exp6)
+! n: multiplicity
+! delta: degrees
+!
+! Kchi (kcal/mol) = Kchi_K (K) * Boltz. const.
+! Boltzmann = 0.0019872041 kcal / (mol * K)
+!
+! type_1   type_2     type_3     type_4     Kchi            n          delta           ! extended_type_1      extended_type_2      extended_type_3      extended_type_4
+HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140        
+! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)]
+! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) =  3.608224830031759e-16
+
+NONBONDED
+!
+! V(Lennard-Jones) = Epsilon,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!                                    or
+! V(Lennard-Jones) = 4 * Epsilon,i,j[(Sigma,i,j/ri,j)**12 - (Sigma,i,j/ri,j)**6]
+!
+! type_1   ignored         epsilon         Rmin/2          ignored         epsilon,1-4     Rmin/2,1-4      ! extended_type_1      extended_type_2
+CT         0.0             -0.066          1.9643085845    0.0             -0.033          1.9643085845    ! TMP_opls_135         TMP_opls_135
+HC         0.0             -0.03           1.4030775604    0.0             -0.015          1.4030775604    ! TMP_opls_140         TMP_opls_140
+
+END
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log
new file mode 100644
index 0000000..657bc67
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log
@@ -0,0 +1,23312 @@
+ Entering Gaussian System, Link 0=g16
+ Initial command:
+ /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe "/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/ethane_HC_CT_CT_HC/multiplicity_1/guassian_runs/Gau-3515.inp" -scrdir="/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/ethane_HC_CT_CT_HC/multiplicity_1/guassian_runs/"
+ Entering Link 1 = /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe PID=      3619.
+
+ Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
+
+ This is part of the Gaussian(R) 16 program.  It is based on
+ the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+                    RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 16, Revision B.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
+ G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
+ J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
+ J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
+ F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
+ T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
+ G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
+ J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
+ T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
+ F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
+ V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
+ J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
+ J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
+ J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
+
+ ******************************************
+ Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
+                20-Jan-2023
+ ******************************************
+ %chk=HC_CT_CT_HC_multiplicity_1.chk
+ %nproc=4
+ Will use up to    4 processors via shared memory.
+ %mem=32GB
+ ----------------------------------------------------------------------
+ # opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrien
+ t
+ ----------------------------------------------------------------------
+ 1/18=120,19=15,38=1/1,3;
+ 2/9=2110,12=2,17=6,18=5,40=1/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4//1;
+ 5/5=2,7=1000,38=5/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(2);
+ 2/9=2110/2;
+ 99//99;
+ 2/9=2110/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4/5=5,16=3,69=1/1;
+ 5/5=2,7=1000,38=5/2;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(-5);
+ 2/9=2110/2;
+ 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
+ 99/9=1/99;
+ ---------------------------
+ Dihedral Scan at UHF/6-31G*
+ ---------------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ C                     0.        0.        0.
+ C                    -1.5       0.        0.
+ H                     0.3256   -0.9455    0.
+ H                     0.3256    0.4728   -0.8188
+ H                     0.3256    0.4728    0.8188
+ H                    -1.8256    0.9455    0.
+ H                    -1.8256   -0.4728   -0.8188
+ H                    -1.8256   -0.4728    0.8188
+
+ The following ModRedundant input section has been read:
+ D       3       1       2       6 S  36 10.000
+
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+                           ----------------------------
+                           !    Initial Parameters    !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5            estimate D2E/DX2                !
+ ! R2    R(1,3)                  1.0            estimate D2E/DX2                !
+ ! R3    R(1,4)                  1.0            estimate D2E/DX2                !
+ ! R4    R(1,5)                  1.0            estimate D2E/DX2                !
+ ! R5    R(2,6)                  1.0            estimate D2E/DX2                !
+ ! R6    R(2,7)                  1.0            estimate D2E/DX2                !
+ ! R7    R(2,8)                  1.0            estimate D2E/DX2                !
+ ! A1    A(2,1,3)              109.0021         estimate D2E/DX2                !
+ ! A2    A(2,1,4)              109.002          estimate D2E/DX2                !
+ ! A3    A(2,1,5)              109.002          estimate D2E/DX2                !
+ ! A4    A(3,1,4)              109.9391         estimate D2E/DX2                !
+ ! A5    A(3,1,5)              109.9391         estimate D2E/DX2                !
+ ! A6    A(4,1,5)              109.9306         estimate D2E/DX2                !
+ ! A7    A(1,2,6)              109.0021         estimate D2E/DX2                !
+ ! A8    A(1,2,7)              109.002          estimate D2E/DX2                !
+ ! A9    A(1,2,8)              109.002          estimate D2E/DX2                !
+ ! A10   A(6,2,7)              109.9391         estimate D2E/DX2                !
+ ! A11   A(6,2,8)              109.9391         estimate D2E/DX2                !
+ ! A12   A(7,2,8)              109.9306         estimate D2E/DX2                !
+ ! D1    D(3,1,2,6)            180.0            Scan                            !
+ ! D2    D(3,1,2,7)            -59.9966         estimate D2E/DX2                !
+ ! D3    D(3,1,2,8)             59.9966         estimate D2E/DX2                !
+ ! D4    D(4,1,2,6)            -59.9966         estimate D2E/DX2                !
+ ! D5    D(4,1,2,7)             60.0069         estimate D2E/DX2                !
+ ! D6    D(4,1,2,8)            180.0            estimate D2E/DX2                !
+ ! D7    D(5,1,2,6)             59.9966         estimate D2E/DX2                !
+ ! D8    D(5,1,2,7)            180.0            estimate D2E/DX2                !
+ ! D9    D(5,1,2,8)            -60.0069         estimate D2E/DX2                !
+ --------------------------------------------------------------------------------
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of optimizations in scan=  37
+ Number of steps in this run=     38 maximum allowed number of steps=    100.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          6           0       -1.500000    0.000000    0.000000
+      3          1           0        0.325600   -0.945500    0.000000
+      4          1           0        0.325600    0.472800   -0.818800
+      5          1           0        0.325600    0.472800    0.818800
+      6          1           0       -1.825600    0.945500    0.000000
+      7          1           0       -1.825600   -0.472800   -0.818800
+      8          1           0       -1.825600   -0.472800    0.818800
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.500000   0.000000
+     3  H    0.999993   2.055915   0.000000
+     4  H    0.999994   2.055916   1.637684   0.000000
+     5  H    0.999994   2.055916   1.637684   1.637600   0.000000
+     6  H    2.055915   0.999993   2.864183   2.349796   2.349796
+     7  H    2.055916   0.999994   2.349796   2.349855   2.864185
+     8  H    2.055916   0.999994   2.349796   2.864185   2.349855
+                    6          7          8
+     6  H    0.000000
+     7  H    1.637684   0.000000
+     8  H    1.637684   1.637600   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.750000    0.000000
+      2          6           0       -0.000000   -0.750000    0.000000
+      3          1           0       -0.945500    1.075600    0.000000
+      4          1           0        0.472800    1.075600    0.818800
+      5          1           0        0.472800    1.075600   -0.818800
+      6          1           0        0.945500   -1.075600    0.000000
+      7          1           0       -0.472800   -1.075600    0.818800
+      8          1           0       -0.472800   -1.075600   -0.818800
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          93.4881915          21.7849602          21.7846137
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        44.8611333526 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  6.52D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG)
+                 (AU) (BU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG)
+                 (AU) (BU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ The electronic state of the initial guess is 1-AG.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251619.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.1917277257     A.U. after    9 cycles
+            NFock=  9  Conv=0.48D-08     -V/T= 1.9889
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ The electronic state is 1-AG.
+ Alpha  occ. eigenvalues --  -11.17147 -11.17080  -1.04988  -0.87079  -0.62967
+ Alpha  occ. eigenvalues --   -0.62964  -0.51020  -0.51018  -0.50114
+ Alpha virt. eigenvalues --    0.25235   0.32426   0.34786   0.34786   0.34958
+ Alpha virt. eigenvalues --    0.34958   0.42311   0.69054   0.73143   0.73145
+ Alpha virt. eigenvalues --    0.79781   0.79783   0.97791   1.23514   1.23516
+ Alpha virt. eigenvalues --    1.30610   1.30659   1.30663   1.34029   1.38065
+ Alpha virt. eigenvalues --    1.73116   1.78721   1.78724   2.34506   2.35871
+ Alpha virt. eigenvalues --    2.35874   2.75465   2.75466   2.78086   2.78092
+ Alpha virt. eigenvalues --    2.99301   4.65596   4.84400
+  Beta  occ. eigenvalues --  -11.17147 -11.17080  -1.04988  -0.87079  -0.62967
+  Beta  occ. eigenvalues --   -0.62964  -0.51020  -0.51018  -0.50114
+  Beta virt. eigenvalues --    0.25235   0.32426   0.34786   0.34786   0.34958
+  Beta virt. eigenvalues --    0.34958   0.42311   0.69054   0.73143   0.73145
+  Beta virt. eigenvalues --    0.79781   0.79783   0.97791   1.23514   1.23516
+  Beta virt. eigenvalues --    1.30610   1.30659   1.30663   1.34029   1.38065
+  Beta virt. eigenvalues --    1.73116   1.78721   1.78724   2.34506   2.35871
+  Beta virt. eigenvalues --    2.35874   2.75465   2.75466   2.78086   2.78092
+  Beta virt. eigenvalues --    2.99301   4.65596   4.84400
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    5.031508   0.360564   0.407648   0.407649   0.407649  -0.042109
+     2  C    0.360564   5.031508  -0.042109  -0.042108  -0.042108   0.407648
+     3  H    0.407648  -0.042109   0.534785  -0.030423  -0.030423   0.005947
+     4  H    0.407649  -0.042108  -0.030423   0.534802  -0.030438  -0.004163
+     5  H    0.407649  -0.042108  -0.030423  -0.030438   0.534802  -0.004163
+     6  H   -0.042109   0.407648   0.005947  -0.004163  -0.004163   0.534785
+     7  H   -0.042108   0.407649  -0.004163  -0.004164   0.005947  -0.030423
+     8  H   -0.042108   0.407649  -0.004163   0.005947  -0.004164  -0.030423
+               7          8
+     1  C   -0.042108  -0.042108
+     2  C    0.407649   0.407649
+     3  H   -0.004163  -0.004163
+     4  H   -0.004164   0.005947
+     5  H    0.005947  -0.004164
+     6  H   -0.030423  -0.030423
+     7  H    0.534802  -0.030438
+     8  H   -0.030438   0.534802
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     3  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     4  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+               7          8
+     1  C    0.000000   0.000000
+     2  C    0.000000   0.000000
+     3  H    0.000000   0.000000
+     4  H    0.000000   0.000000
+     5  H    0.000000   0.000000
+     6  H    0.000000   0.000000
+     7  H    0.000000   0.000000
+     8  H    0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C   -0.488694   0.000000
+     2  C   -0.488694   0.000000
+     3  H    0.162900   0.000000
+     4  H    0.162897   0.000000
+     5  H    0.162897   0.000000
+     6  H    0.162900   0.000000
+     7  H    0.162897   0.000000
+     8  H    0.162897   0.000000
+ Sum of Mulliken charges =   0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.000000   0.000000
+     2  C    0.000000   0.000000
+ Electronic spatial extent (au):  <R**2>=            100.8284
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=             -0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -14.3416   YY=            -15.4072   ZZ=            -14.3422
+   XY=              0.0001   XZ=              0.0000   YZ=             -0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.3554   YY=             -0.7102   ZZ=              0.3548
+   XY=              0.0001   XZ=              0.0000   YZ=             -0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=             -0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=             -0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -25.0427 YYYY=            -83.8210 ZZZZ=            -25.0424 XXXY=             -0.8077
+ XXXZ=              0.0000 YYYX=             -0.0002 YYYZ=              0.0000 ZZZX=             -0.0000
+ ZZZY=              0.0000 XXYY=            -17.5083 XXZZ=             -8.3474 YYZZ=            -17.5088
+ XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=              0.8072
+ N-N= 4.486113335256D+01 E-N=-2.741022060334D+02  KE= 8.008401250432D+01
+ Symmetry AG   KE= 3.935676189529D+01
+ Symmetry BG   KE= 2.245170723811D+00
+ Symmetry AU   KE= 1.914562370944D+00
+ Symmetry BU   KE= 3.656751751427D+01
+ Symmetry AG   SP= 0.000000000000D+00
+ Symmetry BG   SP= 0.000000000000D+00
+ Symmetry AU   SP= 0.000000000000D+00
+ Symmetry BU   SP= 0.000000000000D+00
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  H(1)               0.00000       0.00000       0.00000       0.00000
+     4  H(1)               0.00000       0.00000       0.00000       0.00000
+     5  H(1)               0.00000       0.00000       0.00000       0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     4 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     5 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.062661964    0.000008919    0.000000000
+      2        6           0.062661964   -0.000008919    0.000000000
+      3        1           0.031392037   -0.071328595   -0.000000000
+      4        1           0.031386401    0.035660170   -0.061778317
+      5        1           0.031386401    0.035660170    0.061778317
+      6        1          -0.031392037    0.071328595    0.000000000
+      7        1          -0.031386401   -0.035660170   -0.061778317
+      8        1          -0.031386401   -0.035660170    0.061778317
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.071328595 RMS     0.042959651
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.077664067 RMS     0.036662682
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.02267   0.06149   0.06149   0.06149   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.32377   0.47689   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.05875969D-02 EMin= 2.26667449D-02
+ Linear search not attempted -- first point.
+ Maximum step size (   0.300) exceeded in Quadratic search.
+    -- Step size scaled by   0.815
+ Iteration  1 RMS(Cart)=  0.06780095 RMS(Int)=  0.00071764
+ Iteration  2 RMS(Cart)=  0.00096876 RMS(Int)=  0.00016478
+ Iteration  3 RMS(Cart)=  0.00000071 RMS(Int)=  0.00016478
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 7.54D-13 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.83459   0.03150   0.00000   0.06507   0.06507   2.89966
+    R2        1.88971   0.07766   0.00000   0.11554   0.11554   2.00526
+    R3        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    R4        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    R5        1.88971   0.07766   0.00000   0.11554   0.11554   2.00526
+    R6        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    R7        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    A1        1.90245   0.00621   0.00000   0.02192   0.02167   1.92411
+    A2        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+    A3        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+    A4        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+    A5        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+    A6        1.91865  -0.00609   0.00000  -0.02149  -0.02174   1.89691
+    A7        1.90245   0.00621   0.00000   0.02192   0.02167   1.92411
+    A8        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+    A9        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+   A10        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+   A11        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+   A12        1.91865  -0.00609   0.00000  -0.02149  -0.02174   1.89691
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04714  -0.00000   0.00000  -0.00002  -0.00002  -1.04716
+    D3        1.04714   0.00000   0.00000   0.00002   0.00002   1.04716
+    D4       -1.04714  -0.00000   0.00000  -0.00002  -0.00002  -1.04716
+    D5        1.04732  -0.00001   0.00000  -0.00004  -0.00004   1.04728
+    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D7        1.04714   0.00000   0.00000   0.00002   0.00002   1.04716
+    D8        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D9       -1.04732   0.00001   0.00000   0.00004   0.00004  -1.04728
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.077664     0.000450     NO
+ RMS     Force            0.037335     0.000300     NO
+ Maximum Displacement     0.111089     0.001800     NO
+ RMS     Displacement     0.068112     0.001200     NO
+ Predicted change in Energy=-3.725573D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.017216    0.000003    0.000000
+      2          6           0       -1.517216   -0.000003    0.000000
+      3          1           0        0.384386   -0.995584    0.000000
+      4          1           0        0.384369    0.497837   -0.862191
+      5          1           0        0.384369    0.497837    0.862191
+      6          1           0       -1.884386    0.995584    0.000000
+      7          1           0       -1.884369   -0.497837   -0.862191
+      8          1           0       -1.884369   -0.497837    0.862191
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534432   0.000000
+     3  H    1.061135   2.146455   0.000000
+     4  H    1.061138   2.146449   1.724436   0.000000
+     5  H    1.061138   2.146449   1.724436   1.724383   0.000000
+     6  H    2.146455   1.061135   3.018622   2.477575   2.477575
+     7  H    2.146449   1.061138   2.477575   2.477607   3.018614
+     8  H    2.146449   1.061138   2.477575   3.018614   2.477607
+                    6          7          8
+     6  H    0.000000
+     7  H    1.724436   0.000000
+     8  H    1.724436   1.724383   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767216    0.000000
+      2          6           0       -0.000000   -0.767216    0.000000
+      3          1           0       -0.995589    1.134382    0.000000
+      4          1           0        0.497832    1.134371    0.862191
+      5          1           0        0.497832    1.134371   -0.862191
+      6          1           0        0.995589   -1.134382    0.000000
+      7          1           0       -0.497832   -1.134371    0.862191
+      8          1           0       -0.497832   -1.134371   -0.862191
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          84.3173062          20.2923559          20.2921547
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.8920234096 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  7.92D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000   -0.000001 Ang=  -0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2260331794     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 1.9977
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.024759925    0.000010550   -0.000000000
+      2        6           0.024759925   -0.000010550   -0.000000000
+      3        1           0.008483772   -0.016511975   -0.000000000
+      4        1           0.008481314    0.008251762   -0.014303199
+      5        1           0.008481314    0.008251762    0.014303199
+      6        1          -0.008483772    0.016511975   -0.000000000
+      7        1          -0.008481314   -0.008251762   -0.014303199
+      8        1          -0.008481314   -0.008251762    0.014303199
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.024759925 RMS     0.011714966
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.018427528 RMS     0.008654070
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2
+ DE= -3.43D-02 DEPred=-3.73D-02 R= 9.21D-01
+ TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01
+ Trust test= 9.21D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.02182   0.05926   0.05927   0.05927   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16051
+     Eigenvalues ---    0.32885   0.47689   0.47689   0.47689   0.47690
+     Eigenvalues ---    0.47690   0.509881000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.08239488D-04 EMin= 2.18168437D-02
+ Quartic linear search produced a step of  0.38205.
+ Iteration  1 RMS(Cart)=  0.02631412 RMS(Int)=  0.00026254
+ Iteration  2 RMS(Cart)=  0.00027223 RMS(Int)=  0.00016196
+ Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00016196
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.01D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89966   0.00069   0.02486  -0.02622  -0.00136   2.89829
+    R2        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R3        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R4        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R5        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R6        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R7        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    A1        1.92411   0.00219   0.00828   0.00961   0.01763   1.94175
+    A2        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+    A3        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+    A4        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+    A5        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+    A6        1.89691  -0.00225  -0.00831  -0.00983  -0.01838   1.87853
+    A7        1.92411   0.00219   0.00828   0.00961   0.01763   1.94175
+    A8        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+    A9        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+   A10        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+   A11        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+   A12        1.89691  -0.00225  -0.00831  -0.00983  -0.01838   1.87853
+    D1        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04716  -0.00000  -0.00001  -0.00004  -0.00005  -1.04721
+    D3        1.04716   0.00000   0.00001   0.00004   0.00005   1.04721
+    D4       -1.04716  -0.00000  -0.00001  -0.00004  -0.00005  -1.04721
+    D5        1.04728  -0.00000  -0.00002  -0.00008  -0.00010   1.04718
+    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D7        1.04716   0.00000   0.00001   0.00004   0.00005   1.04721
+    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D9       -1.04728   0.00000   0.00002   0.00008   0.00010  -1.04718
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.018428     0.000450     NO
+ RMS     Force            0.008813     0.000300     NO
+ Maximum Displacement     0.048778     0.001800     NO
+ RMS     Displacement     0.026387     0.001200     NO
+ Predicted change in Energy=-2.047166D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016855    0.000020    0.000000
+      2          6           0       -1.516855   -0.000020    0.000000
+      3          1           0        0.410198   -1.011184    0.000000
+      4          1           0        0.410169    0.505627   -0.875742
+      5          1           0        0.410169    0.505627    0.875742
+      6          1           0       -1.910198    1.011184    0.000000
+      7          1           0       -1.910169   -0.505627   -0.875742
+      8          1           0       -1.910169   -0.505627    0.875742
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533710   0.000000
+     3  H    1.085012   2.176232   0.000000
+     4  H    1.085015   2.176240   1.751468   0.000000
+     5  H    1.085015   2.176240   1.751468   1.751483   0.000000
+     6  H    2.176232   1.085012   3.078021   2.531129   2.531129
+     7  H    2.176240   1.085015   2.531129   2.531126   3.078034
+     8  H    2.176240   1.085015   2.531129   3.078034   2.531126
+                    6          7          8
+     6  H    0.000000
+     7  H    1.751468   0.000000
+     8  H    1.751468   1.751483   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766855    0.000000
+      2          6           0       -0.000000   -0.766855    0.000000
+      3          1           0       -1.011214    1.160172    0.000000
+      4          1           0        0.505597    1.160182    0.875742
+      5          1           0        0.505597    1.160182   -0.875742
+      6          1           0        1.011214   -1.160172    0.000000
+      7          1           0       -0.505597   -1.160182    0.875742
+      8          1           0       -0.505597   -1.160182   -0.875742
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7325910          19.9403781          19.9403208
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3156120692 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.39D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000   -0.000007 Ang=  -0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287284586     A.U. after    8 cycles
+            NFock=  8  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.003370345   -0.000001796    0.000000000
+      2        6           0.003370345    0.000001796    0.000000000
+      3        1          -0.000184786   -0.000473499   -0.000000000
+      4        1          -0.000185756    0.000236893   -0.000407427
+      5        1          -0.000185756    0.000236893    0.000407427
+      6        1           0.000184786    0.000473499   -0.000000000
+      7        1           0.000185756   -0.000236893   -0.000407427
+      8        1           0.000185756   -0.000236893    0.000407427
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003370345 RMS     0.001005436
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003926643 RMS     0.000793998
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.70D-03 DEPred=-2.05D-03 R= 1.32D+00
+ TightC=F SS=  1.41D+00  RLast= 1.27D-01 DXNew= 8.4853D-01 3.8100D-01
+ Trust test= 1.32D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01
+ ITU=  1  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.02115   0.05746   0.05746   0.05746   0.15812
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.31813   0.42693   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.77092287D-05 EMin= 2.11468748D-02
+ Quartic linear search produced a step of  0.00632.
+ Iteration  1 RMS(Cart)=  0.00466815 RMS(Int)=  0.00000319
+ Iteration  2 RMS(Cart)=  0.00000336 RMS(Int)=  0.00000174
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000174
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.03D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89829  -0.00393  -0.00001  -0.01191  -0.01192   2.88637
+    R2        2.05038   0.00037   0.00028   0.00110   0.00138   2.05176
+    R3        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    R4        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    R5        2.05038   0.00037   0.00028   0.00110   0.00138   2.05176
+    R6        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    R7        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    A1        1.94175  -0.00033   0.00011  -0.00200  -0.00189   1.93985
+    A2        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+    A3        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+    A4        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+    A5        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+    A6        1.87853   0.00035  -0.00012   0.00212   0.00200   1.88053
+    A7        1.94175  -0.00033   0.00011  -0.00200  -0.00189   1.93985
+    A8        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+    A9        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+   A10        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+   A11        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+   A12        1.87853   0.00035  -0.00012   0.00212   0.00200   1.88053
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04721   0.00000  -0.00000   0.00001   0.00001  -1.04720
+    D3        1.04721  -0.00000   0.00000  -0.00001  -0.00001   1.04720
+    D4       -1.04721   0.00000  -0.00000   0.00001   0.00001  -1.04720
+    D5        1.04718   0.00000  -0.00000   0.00002   0.00002   1.04720
+    D6        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D7        1.04721  -0.00000   0.00000  -0.00001  -0.00001   1.04720
+    D8        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
+    D9       -1.04718  -0.00000   0.00000  -0.00002  -0.00002  -1.04720
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003927     0.000450     NO
+ RMS     Force            0.000809     0.000300     NO
+ Maximum Displacement     0.009097     0.001800     NO
+ RMS     Displacement     0.004671     0.001200     NO
+ Predicted change in Energy=-2.897324D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013701    0.000015    0.000000
+      2          6           0       -1.513701   -0.000015   -0.000000
+      3          1           0        0.405388   -1.012617    0.000000
+      4          1           0        0.405355    0.506342   -0.876972
+      5          1           0        0.405355    0.506342    0.876972
+      6          1           0       -1.905388    1.012617   -0.000000
+      7          1           0       -1.905355   -0.506342   -0.876972
+      8          1           0       -1.905355   -0.506342    0.876972
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527401   0.000000
+     3  H    1.085745   2.169853   0.000000
+     4  H    1.085745   2.169851   1.753943   0.000000
+     5  H    1.085745   2.169851   1.753943   1.753944   0.000000
+     6  H    2.169853   1.085745   3.072663   2.522881   2.522881
+     7  H    2.169851   1.085745   2.522881   2.522878   3.072659
+     8  H    2.169851   1.085745   2.522881   3.072659   2.522878
+                    6          7          8
+     6  H    0.000000
+     7  H    1.753943   0.000000
+     8  H    1.753943   1.753944   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763701   -0.000000
+      2          6           0       -0.000000   -0.763701   -0.000000
+      3          1           0       -1.012639    1.155368   -0.000000
+      4          1           0        0.506320    1.155365    0.876972
+      5          1           0        0.506320    1.155365   -0.876972
+      6          1           0        1.012639   -1.155368   -0.000000
+      7          1           0       -0.506320   -1.155365    0.876972
+      8          1           0       -0.506320   -1.155365   -0.876972
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5024741          20.0786186          20.0786143
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3833178297 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000002 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU)
+                 (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BG)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU)
+                 (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BG)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287536536     A.U. after    7 cycles
+            NFock=  7  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000191597    0.000000354    0.000000000
+      2        6           0.000191597   -0.000000354    0.000000000
+      3        1           0.000129133    0.000186655    0.000000000
+      4        1           0.000129568   -0.000093254    0.000161764
+      5        1           0.000129568   -0.000093254   -0.000161764
+      6        1          -0.000129133   -0.000186655    0.000000000
+      7        1          -0.000129568    0.000093254    0.000161764
+      8        1          -0.000129568    0.000093254   -0.000161764
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000191597 RMS     0.000126336
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000196673 RMS     0.000141025
+ Search for a local minimum.
+ Step number   4 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.52D-05 DEPred=-2.90D-05 R= 8.70D-01
+ TightC=F SS=  1.41D+00  RLast= 1.41D-02 DXNew= 8.4853D-01 4.2386D-02
+ Trust test= 8.70D-01 RLast= 1.41D-02 DXMaxT set to 5.05D-01
+ ITU=  1  1  1  0
+     Eigenvalues ---    0.02122   0.05765   0.05765   0.05765   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16829
+     Eigenvalues ---    0.33588   0.42709   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
+ RFO step:  Lambda=-2.41442098D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.86211    0.13789
+ Iteration  1 RMS(Cart)=  0.00095538 RMS(Int)=  0.00000050
+ Iteration  2 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 7.84D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88637   0.00020   0.00164  -0.00142   0.00022   2.88659
+    R2        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R3        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R4        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R5        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R6        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R7        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    A1        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A2        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A3        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A4        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    A5        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    A6        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    A7        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A8        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A9        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+   A10        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+   A11        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+   A12        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04720  -0.00000  -0.00000   0.00000   0.00000  -1.04720
+    D3        1.04720   0.00000   0.00000  -0.00000  -0.00000   1.04720
+    D4       -1.04720  -0.00000  -0.00000   0.00000   0.00000  -1.04720
+    D5        1.04720  -0.00000  -0.00000   0.00000   0.00000   1.04720
+    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D7        1.04720   0.00000   0.00000  -0.00000  -0.00000   1.04720
+    D8       -3.14159  -0.00000  -0.00000   0.00000   0.00000  -3.14159
+    D9       -1.04720   0.00000   0.00000  -0.00000  -0.00000  -1.04720
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000197     0.000450     YES
+ RMS     Force            0.000144     0.000300     YES
+ Maximum Displacement     0.001853     0.001800     NO
+ RMS     Displacement     0.000955     0.001200     YES
+ Predicted change in Energy=-1.207222D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013760    0.000015    0.000000
+      2          6           0       -1.513760   -0.000015   -0.000000
+      3          1           0        0.406366   -1.012135   -0.000000
+      4          1           0        0.406336    0.506103   -0.876555
+      5          1           0        0.406336    0.506103    0.876555
+      6          1           0       -1.906366    1.012135    0.000000
+      7          1           0       -1.906336   -0.506103   -0.876555
+      8          1           0       -1.906336   -0.506103    0.876555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527519   0.000000
+     3  H    1.085628   2.170546   0.000000
+     4  H    1.085628   2.170546   1.753110   0.000000
+     5  H    1.085628   2.170546   1.753110   1.753110   0.000000
+     6  H    2.170546   1.085628   3.073500   2.524481   2.524481
+     7  H    2.170546   1.085628   2.524481   2.524482   3.073500
+     8  H    2.170546   1.085628   2.524481   3.073500   2.524482
+                    6          7          8
+     6  H    0.000000
+     7  H    1.753110   0.000000
+     8  H    1.753110   1.753110   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763760    0.000000
+      2          6           0       -0.000000   -0.763760    0.000000
+      3          1           0       -1.012159    1.156346    0.000000
+      4          1           0        0.506079    1.156346    0.876555
+      5          1           0        0.506079    1.156346   -0.876555
+      6          1           0        1.012159   -1.156346    0.000000
+      7          1           0       -0.506079   -1.156346    0.876555
+      8          1           0       -0.506079   -1.156346   -0.876555
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5800248          20.0683187          20.0683179
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3813472446 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000   -0.000000 Ang=  -0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU)
+                 (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU)
+                 (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287549895     A.U. after    6 cycles
+            NFock=  6  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000088809   -0.000000092    0.000000000
+      2        6           0.000088809    0.000000092    0.000000000
+      3        1           0.000009346    0.000031982    0.000000000
+      4        1           0.000009317   -0.000015974    0.000027636
+      5        1           0.000009317   -0.000015974   -0.000027636
+      6        1          -0.000009346   -0.000031982   -0.000000000
+      7        1          -0.000009317    0.000015974    0.000027636
+      8        1          -0.000009317    0.000015974   -0.000027636
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000088809 RMS     0.000030562
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000060828 RMS     0.000021339
+ Search for a local minimum.
+ Step number   5 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+ DE= -1.34D-06 DEPred=-1.21D-06 R= 1.11D+00
+ TightC=F SS=  1.41D+00  RLast= 3.44D-03 DXNew= 8.4853D-01 1.0334D-02
+ Trust test= 1.11D+00 RLast= 3.44D-03 DXMaxT set to 5.05D-01
+ ITU=  1  1  1  1  0
+     Eigenvalues ---    0.02118   0.05756   0.05756   0.05756   0.14664
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.34685   0.41056   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4    3
+ RFO step:  Lambda=-5.13175877D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.20386   -0.17908   -0.02478
+ Iteration  1 RMS(Cart)=  0.00009733 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000006
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 3.72D-09 for atom     5.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88659  -0.00006  -0.00025  -0.00002  -0.00027   2.88632
+    R2        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R3        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R4        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R5        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R6        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R7        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    A1        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A2        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A3        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A4        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+    A5        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+    A6        1.87952  -0.00002  -0.00016   0.00001  -0.00015   1.87937
+    A7        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A8        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A9        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+   A10        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+   A11        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+   A12        1.87952  -0.00002  -0.00016   0.00001  -0.00015   1.87937
+    D1        3.14159   0.00000  -0.00000   0.00000   0.00000   3.14159
+    D2       -1.04720   0.00000   0.00000  -0.00000   0.00000  -1.04720
+    D3        1.04720  -0.00000  -0.00000   0.00000  -0.00000   1.04720
+    D4       -1.04720   0.00000   0.00000  -0.00000   0.00000  -1.04720
+    D5        1.04720   0.00000   0.00000  -0.00000   0.00000   1.04720
+    D6        3.14159  -0.00000  -0.00000  -0.00000   0.00000   3.14159
+    D7        1.04720  -0.00000  -0.00000   0.00000  -0.00000   1.04720
+    D8        3.14159  -0.00000  -0.00000  -0.00000   0.00000   3.14159
+    D9       -1.04720  -0.00000  -0.00000   0.00000  -0.00000  -1.04720
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000061     0.000450     YES
+ RMS     Force            0.000022     0.000300     YES
+ Maximum Displacement     0.000157     0.001800     YES
+ RMS     Displacement     0.000097     0.001200     YES
+ Predicted change in Energy=-2.976663D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5275         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1998         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1998         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.1998         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6887         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.6887         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6887         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1998         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1998         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.1998         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6887         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.6887         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6887         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            180.0            -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            -60.0            -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)             60.0            -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            -60.0            -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)             60.0            -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)            180.0            -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)             60.0            -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)            180.0            -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)            -60.0            -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01703222 RMS(Int)=  0.02533636
+ Iteration  2 RMS(Cart)=  0.00041445 RMS(Int)=  0.02533264
+ Iteration  3 RMS(Cart)=  0.00001306 RMS(Int)=  0.02533263
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02533263
+ Iteration  1 RMS(Cart)=  0.01004649 RMS(Int)=  0.01493771
+ Iteration  2 RMS(Cart)=  0.00592546 RMS(Int)=  0.01664474
+ Iteration  3 RMS(Cart)=  0.00349292 RMS(Int)=  0.01895877
+ Iteration  4 RMS(Cart)=  0.00205819 RMS(Int)=  0.02062928
+ Iteration  5 RMS(Cart)=  0.00121249 RMS(Int)=  0.02169405
+ Iteration  6 RMS(Cart)=  0.00071417 RMS(Int)=  0.02234491
+ Iteration  7 RMS(Cart)=  0.00042062 RMS(Int)=  0.02273569
+ Iteration  8 RMS(Cart)=  0.00024771 RMS(Int)=  0.02296828
+ Iteration  9 RMS(Cart)=  0.00014588 RMS(Int)=  0.02310606
+ Iteration 10 RMS(Cart)=  0.00008591 RMS(Int)=  0.02318749
+ Iteration 11 RMS(Cart)=  0.00005059 RMS(Int)=  0.02323553
+ Iteration 12 RMS(Cart)=  0.00002979 RMS(Int)=  0.02326385
+ Iteration 13 RMS(Cart)=  0.00001754 RMS(Int)=  0.02328055
+ Iteration 14 RMS(Cart)=  0.00001033 RMS(Int)=  0.02329038
+ Iteration 15 RMS(Cart)=  0.00000608 RMS(Int)=  0.02329617
+ Iteration 16 RMS(Cart)=  0.00000358 RMS(Int)=  0.02329958
+ Iteration 17 RMS(Cart)=  0.00000211 RMS(Int)=  0.02330159
+ Iteration 18 RMS(Cart)=  0.00000124 RMS(Int)=  0.02330277
+ Iteration 19 RMS(Cart)=  0.00000073 RMS(Int)=  0.02330347
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013687   -0.000946    0.029415
+      2          6           0       -1.513687    0.000946    0.029415
+      3          1           0        0.406724   -1.009395   -0.058768
+      4          1           0        0.375184    0.504044   -0.861054
+      5          1           0        0.438254    0.506078    0.890407
+      6          1           0       -1.906724    1.009395   -0.058768
+      7          1           0       -1.875184   -0.504044   -0.861054
+      8          1           0       -1.938254   -0.506078    0.890407
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527375   0.000000
+     3  H    1.085921   2.171760   0.000000
+     4  H    1.085647   2.147994   1.713230   0.000000
+     5  H    1.085651   2.192382   1.788459   1.752598   0.000000
+     6  H    2.171760   1.085921   3.070432   2.471062   2.579376
+     7  H    2.147994   1.085647   2.471062   2.465846   3.072451
+     8  H    2.192382   1.085651   2.579376   3.072451   2.583070
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713230   0.000000
+     8  H    1.788459   1.752598   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02H [SGH(C2H2),X(H4)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.763687   -0.013073    0.000508
+      2          6           0        0.763687   -0.013073   -0.000508
+      3          1           0       -1.157302    0.075110    1.008732
+      4          1           0       -1.124895    0.877396   -0.504689
+      5          1           0       -1.187963   -0.874065   -0.506760
+      6          1           0        1.157302    0.075109   -1.008732
+      7          1           0        1.124895    0.877396    0.504689
+      8          1           0        1.187963   -0.874065    0.506760
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6662577          20.0753373          20.0560164
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3836240167 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.500047    0.500047   -0.499953   -0.499953 Ang= 119.99 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656881.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2272813833     A.U. after    9 cycles
+            NFock=  9  Conv=0.17D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000136730    0.000623396   -0.009771453
+      2        6          -0.000136734   -0.000623391   -0.009771453
+      3        1          -0.000065556   -0.000574083    0.008259895
+      4        1           0.000296332    0.004244891    0.000797747
+      5        1          -0.000281624   -0.003800050    0.000713811
+      6        1           0.000065557    0.000574080    0.008259895
+      7        1          -0.000296331   -0.004244891    0.000797747
+      8        1           0.000281625    0.003800049    0.000713811
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009771453 RMS     0.004064284
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006939601 RMS     0.002418147
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.02094   0.05412   0.05762   0.06049   0.14668
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.34680   0.41056   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.69903732D-03 EMin= 2.09364539D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04043459 RMS(Int)=  0.00128738
+ Iteration  2 RMS(Cart)=  0.00117661 RMS(Int)=  0.00024480
+ Iteration  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00024480
+ Iteration  1 RMS(Cart)=  0.00000839 RMS(Int)=  0.00001250
+ Iteration  2 RMS(Cart)=  0.00000495 RMS(Int)=  0.00001393
+ Iteration  3 RMS(Cart)=  0.00000292 RMS(Int)=  0.00001587
+ Iteration  4 RMS(Cart)=  0.00000172 RMS(Int)=  0.00001727
+ Iteration  5 RMS(Cart)=  0.00000102 RMS(Int)=  0.00001816
+ Iteration  6 RMS(Cart)=  0.00000060 RMS(Int)=  0.00001871
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88632   0.00009   0.00000   0.00103   0.00103   2.88735
+    R2        2.05209  -0.00016   0.00000  -0.00041  -0.00041   2.05168
+    R3        2.05158   0.00142   0.00000   0.00289   0.00289   2.05446
+    R4        2.05158  -0.00132   0.00000  -0.00283  -0.00283   2.04875
+    R5        2.05209  -0.00016   0.00000  -0.00041  -0.00041   2.05168
+    R6        2.05158   0.00142   0.00000   0.00289   0.00289   2.05446
+    R7        2.05158  -0.00132   0.00000  -0.00283  -0.00283   2.04875
+    A1        1.94238  -0.00011   0.00000  -0.00179  -0.00226   1.94011
+    A2        1.90965   0.00132   0.00000   0.01699   0.01689   1.92654
+    A3        1.97196  -0.00127   0.00000  -0.01620  -0.01645   1.95551
+    A4        1.81815   0.00364   0.00000   0.03965   0.03933   1.85749
+    A5        1.93538  -0.00300   0.00000  -0.03357  -0.03413   1.90125
+    A6        1.87867  -0.00010   0.00000   0.00054   0.00064   1.87931
+    A7        1.94238  -0.00011   0.00000  -0.00179  -0.00226   1.94011
+    A8        1.90965   0.00132   0.00000   0.01699   0.01689   1.92654
+    A9        1.97196  -0.00127   0.00000  -0.01620  -0.01645   1.95551
+   A10        1.81815   0.00364   0.00000   0.03965   0.03933   1.85749
+   A11        1.93538  -0.00300   0.00000  -0.03357  -0.03413   1.90125
+   A12        1.87867  -0.00010   0.00000   0.00054   0.00064   1.87931
+    D1       -2.96706  -0.00694   0.00000   0.00000   0.00001  -2.96706
+    D2       -0.96727  -0.00180   0.00000   0.05711   0.05724  -0.91003
+    D3        1.12540  -0.00184   0.00000   0.05901   0.05886   1.18426
+    D4       -0.96727  -0.00180   0.00000   0.05711   0.05724  -0.91003
+    D5        1.03252   0.00333   0.00000   0.11422   0.11447   1.14699
+    D6        3.12519   0.00329   0.00000   0.11613   0.11609  -3.04190
+    D7        1.12540  -0.00184   0.00000   0.05901   0.05886   1.18426
+    D8        3.12519   0.00329   0.00000   0.11613   0.11609  -3.04190
+    D9       -1.06532   0.00325   0.00000   0.11803   0.11771  -0.94761
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002813     0.000450     NO
+ RMS     Force            0.001314     0.000300     NO
+ Maximum Displacement     0.092658     0.001800     NO
+ RMS     Displacement     0.040430     0.001200     NO
+ Predicted change in Energy=-9.104703D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013960    0.000092    0.012526
+      2          6           0       -1.513960   -0.000092    0.012526
+      3          1           0        0.405996   -1.008506   -0.075721
+      4          1           0        0.392539    0.553076   -0.843533
+      5          1           0        0.420784    0.458655    0.906729
+      6          1           0       -1.905996    1.008506   -0.075721
+      7          1           0       -1.892539   -0.553076   -0.843533
+      8          1           0       -1.920784   -0.458655    0.906729
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527921   0.000000
+     3  H    1.085702   2.170465   0.000000
+     4  H    1.087176   2.161845   1.740188   0.000000
+     5  H    1.084152   2.180203   1.765783   1.753035   0.000000
+     6  H    2.170465   1.085702   3.068166   2.465809   2.584850
+     7  H    2.161845   1.087176   2.465809   2.538731   3.072211
+     8  H    2.180203   1.084152   2.584850   3.072211   2.514836
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740188   0.000000
+     8  H    1.765783   1.753035   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.763960   -0.005567    0.000354
+      2          6           0        0.763960   -0.005567   -0.000354
+      3          1           0       -1.155407    0.082680    1.009180
+      4          1           0       -1.142862    0.850492   -0.552410
+      5          1           0       -1.171051   -0.899770   -0.457972
+      6          1           0        1.155407    0.082680   -1.009180
+      7          1           0        1.142862    0.850492    0.552409
+      8          1           0        1.171051   -0.899770    0.457972
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5799708          20.0661581          20.0553808
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3766720751 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000359   -0.000000 Ang=  -0.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656909.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2283603747     A.U. after    9 cycles
+            NFock=  9  Conv=0.12D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000121242    0.000318860   -0.005396748
+      2        6           0.000121241   -0.000318859   -0.005396749
+      3        1           0.000142245   -0.000130113    0.003456681
+      4        1          -0.000045235    0.000526991    0.001074034
+      5        1           0.000117994   -0.000691553    0.000866034
+      6        1          -0.000142244    0.000130112    0.003456681
+      7        1           0.000045235   -0.000526991    0.001074034
+      8        1          -0.000117994    0.000691553    0.000866034
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005396749 RMS     0.001912733
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002928088 RMS     0.000953843
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.08D-03 DEPred=-9.10D-04 R= 1.19D+00
+ TightC=F SS=  1.41D+00  RLast= 2.72D-01 DXNew= 8.4853D-01 8.1594D-01
+ Trust test= 1.19D+00 RLast= 2.72D-01 DXMaxT set to 8.16D-01
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01622   0.05619   0.05758   0.05888   0.14675
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16100
+     Eigenvalues ---    0.34688   0.41057   0.47688   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.483861000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.16006544D-05 EMin= 1.62201240D-02
+ Quartic linear search produced a step of  0.37166.
+ Iteration  1 RMS(Cart)=  0.01633448 RMS(Int)=  0.00025690
+ Iteration  2 RMS(Cart)=  0.00019482 RMS(Int)=  0.00013567
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013567
+ Iteration  1 RMS(Cart)=  0.00000291 RMS(Int)=  0.00000433
+ Iteration  2 RMS(Cart)=  0.00000172 RMS(Int)=  0.00000483
+ Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000550
+ Iteration  4 RMS(Cart)=  0.00000060 RMS(Int)=  0.00000599
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88735   0.00009   0.00038  -0.00025   0.00013   2.88748
+    R2        2.05168  -0.00011  -0.00015  -0.00019  -0.00034   2.05134
+    R3        2.05446  -0.00059   0.00107  -0.00278  -0.00170   2.05276
+    R4        2.04875   0.00047  -0.00105   0.00234   0.00129   2.05004
+    R5        2.05168  -0.00011  -0.00015  -0.00019  -0.00034   2.05134
+    R6        2.05446  -0.00059   0.00107  -0.00278  -0.00170   2.05276
+    R7        2.04875   0.00047  -0.00105   0.00234   0.00129   2.05004
+    A1        1.94011   0.00025  -0.00084   0.00261   0.00150   1.94161
+    A2        1.92654   0.00085   0.00628   0.00306   0.00926   1.93580
+    A3        1.95551  -0.00082  -0.00611  -0.00278  -0.00901   1.94650
+    A4        1.85749   0.00103   0.01462  -0.00167   0.01273   1.87022
+    A5        1.90125  -0.00120  -0.01268  -0.00095  -0.01392   1.88734
+    A6        1.87931  -0.00005   0.00024  -0.00033  -0.00002   1.87930
+    A7        1.94011   0.00025  -0.00084   0.00261   0.00150   1.94161
+    A8        1.92654   0.00085   0.00628   0.00306   0.00926   1.93580
+    A9        1.95551  -0.00082  -0.00611  -0.00278  -0.00901   1.94650
+   A10        1.85749   0.00103   0.01462  -0.00167   0.01273   1.87022
+   A11        1.90125  -0.00120  -0.01268  -0.00095  -0.01392   1.88734
+   A12        1.87931  -0.00005   0.00024  -0.00033  -0.00002   1.87930
+    D1       -2.96706  -0.00293   0.00000   0.00000  -0.00000  -2.96706
+    D2       -0.91003  -0.00095   0.02127   0.00150   0.02285  -0.88719
+    D3        1.18426  -0.00097   0.02187   0.00133   0.02311   1.20737
+    D4       -0.91003  -0.00095   0.02127   0.00150   0.02285  -0.88719
+    D5        1.14699   0.00104   0.04254   0.00299   0.04569   1.19269
+    D6       -3.04190   0.00101   0.04314   0.00282   0.04596  -2.99594
+    D7        1.18426  -0.00097   0.02187   0.00133   0.02311   1.20737
+    D8       -3.04190   0.00101   0.04314   0.00282   0.04596  -2.99594
+    D9       -0.94761   0.00099   0.04375   0.00266   0.04623  -0.90138
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000785     0.000450     NO
+ RMS     Force            0.000411     0.000300     NO
+ Maximum Displacement     0.035262     0.001800     NO
+ RMS     Displacement     0.016332     0.001200     NO
+ Predicted change in Energy=-9.581852D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013996    0.000273    0.004839
+      2          6           0       -1.513996   -0.000273    0.004839
+      3          1           0        0.407724   -1.007475   -0.083342
+      4          1           0        0.401538    0.570296   -0.834730
+      5          1           0        0.411897    0.439995    0.913233
+      6          1           0       -1.907724    1.007475   -0.083342
+      7          1           0       -1.901538   -0.570296   -0.834730
+      8          1           0       -1.911897   -0.439995    0.913233
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527991   0.000000
+     3  H    1.085521   2.171460   0.000000
+     4  H    1.086274   2.167877   1.747565   0.000000
+     5  H    1.084832   2.174414   1.757370   1.752844   0.000000
+     6  H    2.171460   1.085521   3.069418   2.467469   2.587632
+     7  H    2.167877   1.086274   2.467469   2.570040   3.070512
+     8  H    2.174414   1.084832   2.587632   3.070512   2.484834
+                    6          7          8
+     6  H    0.000000
+     7  H    1.747565   0.000000
+     8  H    1.757370   1.752844   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.763996   -0.002151    0.000087
+      2          6           0        0.763996   -0.002151   -0.000087
+      3          1           0       -1.157250    0.086030    1.008021
+      4          1           0       -1.151806    0.837419   -0.569753
+      5          1           0       -1.162104   -0.910545   -0.439448
+      6          1           0        1.157250    0.086030   -1.008021
+      7          1           0        1.151806    0.837419    0.569753
+      8          1           0        1.162104   -0.910545    0.439448
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6264483          20.0580504          20.0516828
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3762452053 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000000    0.000094    0.000000 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656909.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284584810     A.U. after    8 cycles
+            NFock=  8  Conv=0.49D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000039134    0.000292179   -0.002238039
+      2        6          -0.000039134   -0.000292179   -0.002238039
+      3        1          -0.000012750   -0.000165742    0.001733642
+      4        1          -0.000042864   -0.000140780    0.000273696
+      5        1           0.000123756    0.000149442    0.000230701
+      6        1           0.000012750    0.000165742    0.001733642
+      7        1           0.000042864    0.000140780    0.000273696
+      8        1          -0.000123756   -0.000149442    0.000230701
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002238039 RMS     0.000832481
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001382149 RMS     0.000425129
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -9.81D-05 DEPred=-9.58D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 1.08D-01 DXNew= 1.3722D+00 3.2341D-01
+ Trust test= 1.02D+00 RLast= 1.08D-01 DXMaxT set to 8.16D-01
+ ITU=  1  1  0
+     Eigenvalues ---    0.01599   0.05699   0.05755   0.05801   0.14661
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16019   0.16090
+     Eigenvalues ---    0.34676   0.41062   0.47687   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.482481000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.03780749D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01904   -0.01904
+ Iteration  1 RMS(Cart)=  0.00047118 RMS(Int)=  0.00000098
+ Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000094
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88748   0.00011   0.00000   0.00026   0.00026   2.88775
+    R2        2.05134   0.00001  -0.00001   0.00002   0.00001   2.05135
+    R3        2.05276  -0.00030  -0.00003  -0.00061  -0.00064   2.05212
+    R4        2.05004   0.00030   0.00002   0.00061   0.00064   2.05067
+    R5        2.05134   0.00001  -0.00001   0.00002   0.00001   2.05135
+    R6        2.05276  -0.00030  -0.00003  -0.00061  -0.00064   2.05212
+    R7        2.05004   0.00030   0.00002   0.00061   0.00064   2.05067
+    A1        1.94161  -0.00004   0.00003  -0.00025  -0.00022   1.94139
+    A2        1.93580   0.00034   0.00018   0.00051   0.00069   1.93649
+    A3        1.94650  -0.00024  -0.00017   0.00003  -0.00014   1.94636
+    A4        1.87022   0.00045   0.00024  -0.00006   0.00018   1.87040
+    A5        1.88734  -0.00044  -0.00027   0.00021  -0.00006   1.88728
+    A6        1.87930  -0.00006  -0.00000  -0.00046  -0.00046   1.87884
+    A7        1.94161  -0.00004   0.00003  -0.00025  -0.00022   1.94139
+    A8        1.93580   0.00034   0.00018   0.00051   0.00069   1.93649
+    A9        1.94650  -0.00024  -0.00017   0.00003  -0.00014   1.94636
+   A10        1.87022   0.00045   0.00024  -0.00006   0.00018   1.87040
+   A11        1.88734  -0.00044  -0.00027   0.00021  -0.00006   1.88728
+   A12        1.87930  -0.00006  -0.00000  -0.00046  -0.00046   1.87884
+    D1       -2.96706  -0.00138  -0.00000   0.00000  -0.00000  -2.96706
+    D2       -0.88719  -0.00062   0.00044   0.00010   0.00053  -0.88665
+    D3        1.20737  -0.00063   0.00044  -0.00012   0.00032   1.20769
+    D4       -0.88719  -0.00062   0.00044   0.00010   0.00053  -0.88665
+    D5        1.19269   0.00015   0.00087   0.00020   0.00107   1.19376
+    D6       -2.99594   0.00014   0.00088  -0.00002   0.00086  -2.99509
+    D7        1.20737  -0.00063   0.00044  -0.00012   0.00032   1.20769
+    D8       -2.99594   0.00014   0.00088  -0.00002   0.00086  -2.99509
+    D9       -0.90138   0.00013   0.00088  -0.00024   0.00064  -0.90074
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000301     0.000450     YES
+ RMS     Force            0.000122     0.000300     YES
+ Maximum Displacement     0.001106     0.001800     YES
+ RMS     Displacement     0.000471     0.001200     YES
+ Predicted change in Energy=-5.235475D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.528          -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0863         -DE/DX =   -0.0003              !
+ ! R4    R(1,5)                  1.0848         -DE/DX =    0.0003              !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0863         -DE/DX =   -0.0003              !
+ ! R7    R(2,8)                  1.0848         -DE/DX =    0.0003              !
+ ! A1    A(2,1,3)              111.2463         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.913          -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.5265         -DE/DX =   -0.0002              !
+ ! A4    A(3,1,4)              107.1557         -DE/DX =    0.0004              !
+ ! A5    A(3,1,5)              108.1364         -DE/DX =   -0.0004              !
+ ! A6    A(4,1,5)              107.6758         -DE/DX =   -0.0001              !
+ ! A7    A(1,2,6)              111.2463         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.913          -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.5265         -DE/DX =   -0.0002              !
+ ! A10   A(6,2,7)              107.1557         -DE/DX =    0.0004              !
+ ! A11   A(6,2,8)              108.1364         -DE/DX =   -0.0004              !
+ ! A12   A(7,2,8)              107.6758         -DE/DX =   -0.0001              !
+ ! D1    D(3,1,2,6)           -169.9998         -DE/DX =   -0.0014              !
+ ! D2    D(3,1,2,7)            -50.832          -DE/DX =   -0.0006              !
+ ! D3    D(3,1,2,8)             69.1774         -DE/DX =   -0.0006              !
+ ! D4    D(4,1,2,6)            -50.832          -DE/DX =   -0.0006              !
+ ! D5    D(4,1,2,7)             68.3358         -DE/DX =    0.0001              !
+ ! D6    D(4,1,2,8)           -171.6548         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)             69.1774         -DE/DX =   -0.0006              !
+ ! D8    D(5,1,2,7)           -171.6548         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)            -51.6455         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01700964 RMS(Int)=  0.02533106
+ Iteration  2 RMS(Cart)=  0.00041557 RMS(Int)=  0.02532733
+ Iteration  3 RMS(Cart)=  0.00001301 RMS(Int)=  0.02532733
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02532733
+ Iteration  1 RMS(Cart)=  0.01002118 RMS(Int)=  0.01492714
+ Iteration  2 RMS(Cart)=  0.00590479 RMS(Int)=  0.01663291
+ Iteration  3 RMS(Cart)=  0.00347761 RMS(Int)=  0.01894416
+ Iteration  4 RMS(Cart)=  0.00204742 RMS(Int)=  0.02061145
+ Iteration  5 RMS(Cart)=  0.00120514 RMS(Int)=  0.02167336
+ Iteration  6 RMS(Cart)=  0.00070927 RMS(Int)=  0.02232196
+ Iteration  7 RMS(Cart)=  0.00041740 RMS(Int)=  0.02271107
+ Iteration  8 RMS(Cart)=  0.00024562 RMS(Int)=  0.02294248
+ Iteration  9 RMS(Cart)=  0.00014453 RMS(Int)=  0.02307946
+ Iteration 10 RMS(Cart)=  0.00008505 RMS(Int)=  0.02316034
+ Iteration 11 RMS(Cart)=  0.00005004 RMS(Int)=  0.02320803
+ Iteration 12 RMS(Cart)=  0.00002945 RMS(Int)=  0.02323612
+ Iteration 13 RMS(Cart)=  0.00001733 RMS(Int)=  0.02325266
+ Iteration 14 RMS(Cart)=  0.00001020 RMS(Int)=  0.02326240
+ Iteration 15 RMS(Cart)=  0.00000600 RMS(Int)=  0.02326813
+ Iteration 16 RMS(Cart)=  0.00000353 RMS(Int)=  0.02327150
+ Iteration 17 RMS(Cart)=  0.00000208 RMS(Int)=  0.02327349
+ Iteration 18 RMS(Cart)=  0.00000122 RMS(Int)=  0.02327466
+ Iteration 19 RMS(Cart)=  0.00000072 RMS(Int)=  0.02327534
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014061   -0.002663    0.033716
+      2          6           0       -1.514061    0.002663    0.033716
+      3          1           0        0.405662   -1.000095   -0.141914
+      4          1           0        0.372432    0.566626   -0.818826
+      5          1           0        0.444668    0.438120    0.927024
+      6          1           0       -1.905662    1.000095   -0.141914
+      7          1           0       -1.872432   -0.566626   -0.818826
+      8          1           0       -1.944668   -0.438120    0.927024
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528131   0.000000
+     3  H    1.085849   2.172949   0.000000
+     4  H    1.085978   2.145633   1.707023   0.000000
+     5  H    1.085224   2.196415   1.792376   1.752063   0.000000
+     6  H    2.172949   1.085849   3.056629   2.415744   2.642441
+     7  H    2.145633   1.085978   2.415744   2.514692   3.070254
+     8  H    2.196415   1.085224   2.642441   3.070254   2.544940
+                    6          7          8
+     6  H    0.000000
+     7  H    1.707023   0.000000
+     8  H    1.792376   1.752063   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.764064   -0.014985    0.001573
+      2          6           0        0.764064   -0.014985   -0.001573
+      3          1           0       -1.157087    0.160645    0.998446
+      4          1           0       -1.121623    0.837557   -0.568226
+      5          1           0       -1.194042   -0.908293   -0.439823
+      6          1           0        1.157087    0.160645   -0.998446
+      7          1           0        1.121623    0.837557    0.568226
+      8          1           0        1.194042   -0.908293    0.439823
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7315294          20.0790737          20.0130285
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3757693935 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000328   -0.000000 Ang=   0.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656881.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264053245     A.U. after    9 cycles
+            NFock=  9  Conv=0.21D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000300361    0.002113611   -0.011564467
+      2        6          -0.000300360   -0.002113611   -0.011564467
+      3        1           0.000008705   -0.001517993    0.009886986
+      4        1           0.000368723    0.004209304    0.001202932
+      5        1          -0.000242274   -0.003760060    0.000474548
+      6        1          -0.000008706    0.001517994    0.009886986
+      7        1          -0.000368723   -0.004209304    0.001202932
+      8        1           0.000242274    0.003760060    0.000474549
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011564467 RMS     0.004761604
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008317353 RMS     0.002769493
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01592   0.05352   0.05750   0.06086   0.14665
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16018   0.16098
+     Eigenvalues ---    0.34664   0.41062   0.47687   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.482481000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.11293492D-03 EMin= 1.59234832D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05069845 RMS(Int)=  0.00208014
+ Iteration  2 RMS(Cart)=  0.00186369 RMS(Int)=  0.00040730
+ Iteration  3 RMS(Cart)=  0.00000071 RMS(Int)=  0.00040730
+ Iteration  1 RMS(Cart)=  0.00000497 RMS(Int)=  0.00000742
+ Iteration  2 RMS(Cart)=  0.00000293 RMS(Int)=  0.00000827
+ Iteration  3 RMS(Cart)=  0.00000173 RMS(Int)=  0.00000942
+ Iteration  4 RMS(Cart)=  0.00000102 RMS(Int)=  0.00001025
+ Iteration  5 RMS(Cart)=  0.00000060 RMS(Int)=  0.00001078
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88775   0.00043   0.00000   0.00265   0.00265   2.89040
+    R2        2.05196  -0.00020   0.00000  -0.00074  -0.00074   2.05122
+    R3        2.05220   0.00138   0.00000  -0.00064  -0.00064   2.05156
+    R4        2.05078  -0.00123   0.00000   0.00043   0.00043   2.05120
+    R5        2.05196  -0.00020   0.00000  -0.00074  -0.00074   2.05122
+    R6        2.05220   0.00138   0.00000  -0.00064  -0.00064   2.05156
+    R7        2.05078  -0.00123   0.00000   0.00043   0.00043   2.05120
+    A1        1.94318  -0.00001   0.00000   0.00052  -0.00028   1.94291
+    A2        1.90516   0.00166   0.00000   0.02565   0.02542   1.93059
+    A3        1.97727  -0.00154   0.00000  -0.02206  -0.02241   1.95486
+    A4        1.80858   0.00410   0.00000   0.04683   0.04617   1.85475
+    A5        1.94243  -0.00341   0.00000  -0.04163  -0.04245   1.89998
+    A6        1.87796  -0.00017   0.00000  -0.00135  -0.00114   1.87681
+    A7        1.94318  -0.00001   0.00000   0.00052  -0.00028   1.94291
+    A8        1.90516   0.00166   0.00000   0.02565   0.02542   1.93059
+    A9        1.97727  -0.00154   0.00000  -0.02206  -0.02241   1.95486
+   A10        1.80858   0.00410   0.00000   0.04683   0.04617   1.85475
+   A11        1.94243  -0.00341   0.00000  -0.04163  -0.04245   1.89998
+   A12        1.87796  -0.00017   0.00000  -0.00135  -0.00114   1.87681
+    D1       -2.79253  -0.00832   0.00000   0.00000   0.00001  -2.79252
+    D2       -0.80650  -0.00241   0.00000   0.07169   0.07193  -0.73457
+    D3        1.28560  -0.00247   0.00000   0.07354   0.07328   1.35889
+    D4       -0.80650  -0.00241   0.00000   0.07169   0.07193  -0.73457
+    D5        1.17953   0.00351   0.00000   0.14339   0.14386   1.32339
+    D6       -3.01155   0.00344   0.00000   0.14523   0.14521  -2.86634
+    D7        1.28560  -0.00247   0.00000   0.07354   0.07328   1.35889
+    D8       -3.01155   0.00344   0.00000   0.14523   0.14521  -2.86634
+    D9       -0.91945   0.00338   0.00000   0.14708   0.14655  -0.77289
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002902     0.000450     NO
+ RMS     Force            0.001315     0.000300     NO
+ Maximum Displacement     0.111708     0.001800     NO
+ RMS     Displacement     0.050649     0.001200     NO
+ Predicted change in Energy=-1.179630D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014766   -0.000193    0.011276
+      2          6           0       -1.514766    0.000193    0.011276
+      3          1           0        0.409168   -0.996102   -0.164314
+      4          1           0        0.397153    0.624077   -0.790399
+      5          1           0        0.421569    0.379007    0.943436
+      6          1           0       -1.909168    0.996102   -0.164314
+      7          1           0       -1.897153   -0.624077   -0.790399
+      8          1           0       -1.921569   -0.379007    0.943436
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.529531   0.000000
+     3  H    1.085459   2.173697   0.000000
+     4  H    1.085641   2.165028   1.736982   0.000000
+     5  H    1.085451   2.182158   1.765839   1.751239   0.000000
+     6  H    2.173697   1.085459   3.056724   2.418574   2.653348
+     7  H    2.165028   1.085641   2.418574   2.611843   3.064120
+     8  H    2.182158   1.085451   2.653348   3.064120   2.462698
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736982   0.000000
+     8  H    1.765839   1.751239   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.764765   -0.005012    0.000753
+      2          6           0        0.764765   -0.005012   -0.000753
+      3          1           0       -1.158438    0.170578    0.996952
+      4          1           0       -1.147610    0.796664   -0.623236
+      5          1           0       -1.171847   -0.937171   -0.378148
+      6          1           0        1.158438    0.170578   -0.996952
+      7          1           0        1.147610    0.796664    0.623236
+      8          1           0        1.171847   -0.937171    0.378148
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7331375          20.0238459          19.9967547
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3545331824 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000558   -0.000000 Ang=  -0.06 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656909.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276091013     A.U. after    9 cycles
+            NFock=  9  Conv=0.23D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000378780    0.001030861   -0.003855415
+      2        6          -0.000378779   -0.001030862   -0.003855415
+      3        1           0.000001616   -0.000649539    0.004074548
+      4        1           0.000064547    0.000678544    0.000013632
+      5        1          -0.000175083   -0.000718347   -0.000232766
+      6        1          -0.000001616    0.000649540    0.004074548
+      7        1          -0.000064547   -0.000678544    0.000013632
+      8        1           0.000175083    0.000718347   -0.000232765
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004074548 RMS     0.001687203
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003289774 RMS     0.001002170
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.20D-03 DEPred=-1.18D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.40D-01 DXNew= 1.3722D+00 1.0201D+00
+ Trust test= 1.02D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01559   0.05608   0.05744   0.05856   0.14666
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16013   0.16091
+     Eigenvalues ---    0.34667   0.41063   0.47688   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.480301000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.48375388D-06 EMin= 1.55855102D-02
+ Quartic linear search produced a step of  0.16729.
+ Iteration  1 RMS(Cart)=  0.00844107 RMS(Int)=  0.00009637
+ Iteration  2 RMS(Cart)=  0.00005159 RMS(Int)=  0.00007892
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007892
+ Iteration  1 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000229
+ Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000255
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89040   0.00027   0.00044   0.00085   0.00129   2.89169
+    R2        2.05122  -0.00006  -0.00012  -0.00013  -0.00025   2.05097
+    R3        2.05156   0.00040  -0.00011   0.00045   0.00034   2.05191
+    R4        2.05120  -0.00052   0.00007  -0.00088  -0.00081   2.05040
+    R5        2.05122  -0.00006  -0.00012  -0.00013  -0.00025   2.05097
+    R6        2.05156   0.00040  -0.00011   0.00045   0.00034   2.05191
+    R7        2.05120  -0.00052   0.00007  -0.00088  -0.00081   2.05040
+    A1        1.94291   0.00003  -0.00005   0.00023   0.00003   1.94294
+    A2        1.93059   0.00053   0.00425  -0.00065   0.00356   1.93415
+    A3        1.95486  -0.00061  -0.00375  -0.00007  -0.00388   1.95098
+    A4        1.85475   0.00130   0.00772  -0.00006   0.00754   1.86229
+    A5        1.89998  -0.00123  -0.00710  -0.00024  -0.00750   1.89248
+    A6        1.87681   0.00005  -0.00019   0.00080   0.00065   1.87746
+    A7        1.94291   0.00003  -0.00005   0.00023   0.00003   1.94294
+    A8        1.93059   0.00053   0.00425  -0.00065   0.00356   1.93415
+    A9        1.95486  -0.00061  -0.00375  -0.00007  -0.00388   1.95098
+   A10        1.85475   0.00130   0.00772  -0.00006   0.00754   1.86229
+   A11        1.89998  -0.00123  -0.00710  -0.00024  -0.00750   1.89248
+   A12        1.87681   0.00005  -0.00019   0.00080   0.00065   1.87746
+    D1       -2.79252  -0.00329   0.00000   0.00000   0.00000  -2.79252
+    D2       -0.73457  -0.00131   0.01203  -0.00034   0.01174  -0.72282
+    D3        1.35889  -0.00129   0.01226   0.00019   0.01240   1.37128
+    D4       -0.73457  -0.00131   0.01203  -0.00034   0.01174  -0.72282
+    D5        1.32339   0.00067   0.02407  -0.00068   0.02348   1.34687
+    D6       -2.86634   0.00069   0.02429  -0.00015   0.02414  -2.84220
+    D7        1.35889  -0.00129   0.01226   0.00019   0.01240   1.37128
+    D8       -2.86634   0.00069   0.02429  -0.00015   0.02414  -2.84220
+    D9       -0.77289   0.00071   0.02452   0.00038   0.02480  -0.74809
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000516     0.000450     NO
+ RMS     Force            0.000256     0.000300     YES
+ Maximum Displacement     0.019720     0.001800     NO
+ RMS     Displacement     0.008441     0.001200     NO
+ Predicted change in Energy=-2.560454D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015108    0.000280    0.007759
+      2          6           0       -1.515108   -0.000280    0.007759
+      3          1           0        0.410111   -0.995249   -0.167807
+      4          1           0        0.400786    0.633409   -0.785595
+      5          1           0        0.417615    0.368571    0.945643
+      6          1           0       -1.910111    0.995249   -0.167807
+      7          1           0       -1.900786   -0.633409   -0.785595
+      8          1           0       -1.917615   -0.368571    0.945643
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530216   0.000000
+     3  H    1.085324   2.174226   0.000000
+     4  H    1.085822   2.168322   1.741917   0.000000
+     5  H    1.085023   2.179701   1.760634   1.751458   0.000000
+     6  H    2.174226   1.085324   3.057043   2.419263   2.655335
+     7  H    2.168322   1.085822   2.419263   2.627177   3.062047
+     8  H    2.179701   1.085023   2.655335   3.062047   2.448812
+                    6          7          8
+     6  H    0.000000
+     7  H    1.741917   0.000000
+     8  H    1.760634   1.751458   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765108    0.003449
+      2          6           0       -0.000000   -0.765108    0.003449
+      3          1           0        0.995673    1.159747   -0.172118
+      4          1           0       -0.632988    1.151018   -0.789905
+      5          1           0       -0.368144    1.167750    0.941332
+      6          1           0       -0.995673   -1.159747   -0.172118
+      7          1           0        0.632988   -1.151018   -0.789905
+      8          1           0        0.368144   -1.167750    0.941332
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7404547          20.0082521          19.9887479
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3489213683 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.500142    0.500142   -0.499858    0.499858 Ang= 119.98 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276350548     A.U. after    8 cycles
+            NFock=  8  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000034748    0.000803042   -0.002944962
+      2        6          -0.000034748   -0.000803042   -0.002944962
+      3        1           0.000009508   -0.000557477    0.003062232
+      4        1           0.000030190    0.000052696   -0.000037323
+      5        1          -0.000007936   -0.000018479   -0.000079948
+      6        1          -0.000009508    0.000557477    0.003062232
+      7        1          -0.000030190   -0.000052696   -0.000037323
+      8        1           0.000007936    0.000018479   -0.000079948
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003062232 RMS     0.001258931
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002437308 RMS     0.000719535
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.60D-05 DEPred=-2.56D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 5.66D-02 DXNew= 1.7155D+00 1.6973D-01
+ Trust test= 1.01D+00 RLast= 5.66D-02 DXMaxT set to 1.02D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01555   0.05651   0.05744   0.05819   0.14679
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16006   0.16085
+     Eigenvalues ---    0.34611   0.41070   0.47581   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477191000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.60347067D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99928    0.00072
+ Iteration  1 RMS(Cart)=  0.00012588 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000059
+ ClnCor:  largest displacement from symmetrization is 4.68D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89169   0.00007  -0.00000   0.00017   0.00017   2.89186
+    R2        2.05097   0.00002   0.00000   0.00004   0.00004   2.05101
+    R3        2.05191   0.00007  -0.00000   0.00014   0.00014   2.05205
+    R4        2.05040  -0.00008   0.00000  -0.00017  -0.00017   2.05023
+    R5        2.05097   0.00002   0.00000   0.00004   0.00004   2.05101
+    R6        2.05191   0.00007  -0.00000   0.00014   0.00014   2.05205
+    R7        2.05040  -0.00008   0.00000  -0.00017  -0.00017   2.05023
+    A1        1.94294  -0.00001  -0.00000   0.00002   0.00002   1.94296
+    A2        1.93415   0.00044  -0.00000  -0.00002  -0.00003   1.93412
+    A3        1.95098  -0.00041   0.00000   0.00014   0.00014   1.95112
+    A4        1.86229   0.00084  -0.00001   0.00007   0.00006   1.86235
+    A5        1.89248  -0.00081   0.00001  -0.00002  -0.00002   1.89246
+    A6        1.87746  -0.00002  -0.00000  -0.00019  -0.00019   1.87727
+    A7        1.94294  -0.00001  -0.00000   0.00002   0.00002   1.94296
+    A8        1.93415   0.00044  -0.00000  -0.00002  -0.00003   1.93412
+    A9        1.95098  -0.00041   0.00000   0.00014   0.00014   1.95112
+   A10        1.86229   0.00084  -0.00001   0.00007   0.00006   1.86235
+   A11        1.89248  -0.00081   0.00001  -0.00002  -0.00002   1.89246
+   A12        1.87746  -0.00002  -0.00000  -0.00019  -0.00019   1.87727
+    D1       -2.79252  -0.00244  -0.00000   0.00000  -0.00000  -2.79252
+    D2       -0.72282  -0.00111  -0.00001   0.00008   0.00007  -0.72275
+    D3        1.37128  -0.00110  -0.00001  -0.00008  -0.00009   1.37119
+    D4       -0.72282  -0.00111  -0.00001   0.00008   0.00007  -0.72275
+    D5        1.34687   0.00023  -0.00002   0.00016   0.00014   1.34702
+    D6       -2.84220   0.00023  -0.00002  -0.00000  -0.00002  -2.84222
+    D7        1.37128  -0.00110  -0.00001  -0.00008  -0.00009   1.37119
+    D8       -2.84220   0.00023  -0.00002  -0.00000  -0.00002  -2.84222
+    D9       -0.74809   0.00023  -0.00002  -0.00016  -0.00018  -0.74827
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000078     0.000450     YES
+ RMS     Force            0.000033     0.000300     YES
+ Maximum Displacement     0.000311     0.001800     YES
+ RMS     Displacement     0.000126     0.001200     YES
+ Predicted change in Energy=-5.871322D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5302         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0858         -DE/DX =    0.0001              !
+ ! R4    R(1,5)                  1.085          -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0858         -DE/DX =    0.0001              !
+ ! R7    R(2,8)                  1.085          -DE/DX =   -0.0001              !
+ ! A1    A(2,1,3)              111.3223         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.8184         -DE/DX =    0.0004              !
+ ! A3    A(2,1,5)              111.7829         -DE/DX =   -0.0004              !
+ ! A4    A(3,1,4)              106.7011         -DE/DX =    0.0008              !
+ ! A5    A(3,1,5)              108.4311         -DE/DX =   -0.0008              !
+ ! A6    A(4,1,5)              107.5706         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.3223         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.8184         -DE/DX =    0.0004              !
+ ! A9    A(1,2,8)              111.7829         -DE/DX =   -0.0004              !
+ ! A10   A(6,2,7)              106.7011         -DE/DX =    0.0008              !
+ ! A11   A(6,2,8)              108.4311         -DE/DX =   -0.0008              !
+ ! A12   A(7,2,8)              107.5706         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -159.9997         -DE/DX =   -0.0024              !
+ ! D2    D(3,1,2,7)            -41.4148         -DE/DX =   -0.0011              !
+ ! D3    D(3,1,2,8)             78.5688         -DE/DX =   -0.0011              !
+ ! D4    D(4,1,2,6)            -41.4148         -DE/DX =   -0.0011              !
+ ! D5    D(4,1,2,7)             77.1702         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)           -162.8463         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)             78.5688         -DE/DX =   -0.0011              !
+ ! D8    D(5,1,2,7)           -162.8463         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)            -42.8627         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01694420 RMS(Int)=  0.02531957
+ Iteration  2 RMS(Cart)=  0.00041891 RMS(Int)=  0.02531583
+ Iteration  3 RMS(Cart)=  0.00001291 RMS(Int)=  0.02531583
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02531583
+ Iteration  1 RMS(Cart)=  0.00996522 RMS(Int)=  0.01490576
+ Iteration  2 RMS(Cart)=  0.00586324 RMS(Int)=  0.01660946
+ Iteration  3 RMS(Cart)=  0.00344847 RMS(Int)=  0.01891547
+ Iteration  4 RMS(Cart)=  0.00202767 RMS(Int)=  0.02057691
+ Iteration  5 RMS(Cart)=  0.00119204 RMS(Int)=  0.02163379
+ Iteration  6 RMS(Cart)=  0.00070071 RMS(Int)=  0.02227853
+ Iteration  7 RMS(Cart)=  0.00041187 RMS(Int)=  0.02266486
+ Iteration  8 RMS(Cart)=  0.00024208 RMS(Int)=  0.02289434
+ Iteration  9 RMS(Cart)=  0.00014228 RMS(Int)=  0.02303002
+ Iteration 10 RMS(Cart)=  0.00008362 RMS(Int)=  0.02311003
+ Iteration 11 RMS(Cart)=  0.00004915 RMS(Int)=  0.02315716
+ Iteration 12 RMS(Cart)=  0.00002889 RMS(Int)=  0.02318488
+ Iteration 13 RMS(Cart)=  0.00001698 RMS(Int)=  0.02320119
+ Iteration 14 RMS(Cart)=  0.00000998 RMS(Int)=  0.02321078
+ Iteration 15 RMS(Cart)=  0.00000586 RMS(Int)=  0.02321641
+ Iteration 16 RMS(Cart)=  0.00000345 RMS(Int)=  0.02321973
+ Iteration 17 RMS(Cart)=  0.00000203 RMS(Int)=  0.02322167
+ Iteration 18 RMS(Cart)=  0.00000119 RMS(Int)=  0.02322282
+ Iteration 19 RMS(Cart)=  0.00000070 RMS(Int)=  0.02322349
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015140   -0.004793    0.036555
+      2          6           0       -1.515140    0.004793    0.036555
+      3          1           0        0.405850   -0.983367   -0.224989
+      4          1           0        0.373026    0.627718   -0.770358
+      5          1           0        0.451093    0.364843    0.958792
+      6          1           0       -1.905850    0.983367   -0.224989
+      7          1           0       -1.873026   -0.627718   -0.770358
+      8          1           0       -1.951093   -0.364843    0.958792
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530311   0.000000
+     3  H    1.085664   2.176022   0.000000
+     4  H    1.085938   2.145767   1.701205   0.000000
+     5  H    1.084991   2.201416   1.794730   1.750758   0.000000
+     6  H    2.176022   1.085664   3.035128   2.370061   2.709076
+     7  H    2.145767   1.085938   2.370061   2.573105   3.062134
+     8  H    2.201416   1.084991   2.709076   3.062134   2.510566
+                    6          7          8
+     6  H    0.000000
+     7  H    1.701205   0.000000
+     8  H    1.794730   1.750758   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765155    0.016247
+      2          6           0       -0.000000   -0.765155    0.016247
+      3          1           0        0.976107    1.161988   -0.245298
+      4          1           0       -0.634741    1.119072   -0.790666
+      5          1           0       -0.372361    1.198784    0.938483
+      6          1           0       -0.976107   -1.161988   -0.245298
+      7          1           0        0.634741   -1.119072   -0.790666
+      8          1           0        0.372361   -1.198784    0.938483
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8600859          20.0502487          19.9317890
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3502009638 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.20D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999997    0.000000    0.000000   -0.002244 Ang=  -0.26 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251573.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2251238980     A.U. after    9 cycles
+            NFock=  9  Conv=0.25D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000432984    0.004023912   -0.012684686
+      2        6          -0.000432984   -0.004023912   -0.012684686
+      3        1           0.000029711   -0.002664871    0.011010129
+      4        1           0.000533773    0.004237584    0.001542562
+      5        1          -0.000297854   -0.003798612    0.000131995
+      6        1          -0.000029711    0.002664871    0.011010129
+      7        1          -0.000533773   -0.004237584    0.001542562
+      8        1           0.000297854    0.003798612    0.000131995
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012684686 RMS     0.005328876
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009416162 RMS     0.003074495
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01550   0.05296   0.05741   0.06103   0.14674
+     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16097
+     Eigenvalues ---    0.34593   0.41070   0.47582   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477191000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.26393773D-03 EMin= 1.55007807D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05288352 RMS(Int)=  0.00223856
+ Iteration  2 RMS(Cart)=  0.00203115 RMS(Int)=  0.00043812
+ Iteration  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00043812
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043812
+ Iteration  1 RMS(Cart)=  0.00000183 RMS(Int)=  0.00000276
+ Iteration  2 RMS(Cart)=  0.00000108 RMS(Int)=  0.00000307
+ Iteration  3 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000350
+ ClnCor:  largest displacement from symmetrization is 8.46D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89187   0.00069   0.00000   0.00513   0.00513   2.89700
+    R2        2.05161  -0.00024   0.00000  -0.00076  -0.00076   2.05085
+    R3        2.05213   0.00150   0.00000   0.00114   0.00114   2.05326
+    R4        2.05034  -0.00130   0.00000  -0.00173  -0.00173   2.04860
+    R5        2.05161  -0.00024   0.00000  -0.00076  -0.00076   2.05085
+    R6        2.05213   0.00150   0.00000   0.00114   0.00114   2.05326
+    R7        2.05034  -0.00130   0.00000  -0.00173  -0.00173   2.04860
+    A1        1.94499   0.00003   0.00000   0.00166   0.00080   1.94579
+    A2        1.90277   0.00203   0.00000   0.02697   0.02670   1.92947
+    A3        1.98194  -0.00180   0.00000  -0.02208  -0.02244   1.95950
+    A4        1.80019   0.00445   0.00000   0.04849   0.04773   1.84793
+    A5        1.94684  -0.00369   0.00000  -0.04391  -0.04475   1.90209
+    A6        1.87627  -0.00026   0.00000  -0.00215  -0.00193   1.87434
+    A7        1.94499   0.00003   0.00000   0.00166   0.00080   1.94579
+    A8        1.90277   0.00203   0.00000   0.02697   0.02670   1.92947
+    A9        1.98194  -0.00180   0.00000  -0.02208  -0.02244   1.95950
+   A10        1.80019   0.00445   0.00000   0.04849   0.04773   1.84793
+   A11        1.94684  -0.00369   0.00000  -0.04391  -0.04475   1.90209
+   A12        1.87627  -0.00026   0.00000  -0.00215  -0.00193   1.87434
+    D1       -2.61800  -0.00942   0.00000   0.00000   0.00001  -2.61799
+    D2       -0.64246  -0.00287   0.00000   0.07478   0.07504  -0.56742
+    D3        1.44885  -0.00294   0.00000   0.07664   0.07637   1.52522
+    D4       -0.64246  -0.00287   0.00000   0.07478   0.07504  -0.56742
+    D5        1.33307   0.00368   0.00000   0.14956   0.15008   1.48315
+    D6       -2.85880   0.00361   0.00000   0.15141   0.15140  -2.70740
+    D7        1.44885  -0.00294   0.00000   0.07664   0.07637   1.52522
+    D8       -2.85880   0.00361   0.00000   0.15141   0.15140  -2.70740
+    D9       -0.76748   0.00354   0.00000   0.15327   0.15273  -0.61476
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003007     0.000450     NO
+ RMS     Force            0.001355     0.000300     NO
+ Maximum Displacement     0.118433     0.001800     NO
+ RMS     Displacement     0.052802     0.001200     NO
+ Predicted change in Energy=-1.275815D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016512   -0.000884    0.013855
+      2          6           0       -1.516512    0.000884    0.013855
+      3          1           0        0.412884   -0.976780   -0.247515
+      4          1           0        0.398716    0.685875   -0.736379
+      5          1           0        0.427716    0.302172    0.970038
+      6          1           0       -1.912884    0.976780   -0.247515
+      7          1           0       -1.898716   -0.685875   -0.736379
+      8          1           0       -1.927716   -0.302172    0.970038
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533024   0.000000
+     3  H    1.085264   2.178694   0.000000
+     4  H    1.086540   2.167985   1.733092   0.000000
+     5  H    1.084075   2.187483   1.765891   1.749265   0.000000
+     6  H    2.178694   1.085264   3.037367   2.380569   2.723223
+     7  H    2.167985   1.086540   2.380569   2.675797   3.049653
+     8  H    2.187483   1.084075   2.723223   3.049653   2.431726
+                    6          7          8
+     6  H    0.000000
+     7  H    1.733092   0.000000
+     8  H    1.765891   1.749265   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766512    0.006158
+      2          6           0       -0.000000   -0.766512    0.006158
+      3          1           0        0.975438    1.164010   -0.255212
+      4          1           0       -0.687199    1.147924   -0.744076
+      5          1           0       -0.303529    1.177367    0.962341
+      6          1           0       -0.975438   -1.164010   -0.255212
+      7          1           0        0.687199   -1.147924   -0.744076
+      8          1           0        0.303529   -1.177367    0.962341
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9080517          19.9458046          19.8992553
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3114226597 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.000000   -0.000000    0.001731 Ang=   0.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264336147     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000218228    0.002274199   -0.005791116
+      2        6          -0.000218228   -0.002274199   -0.005791116
+      3        1          -0.000142102   -0.001214977    0.004810303
+      4        1          -0.000122747    0.000313933    0.000565825
+      5        1           0.000006218   -0.000538874    0.000414989
+      6        1           0.000142102    0.001214977    0.004810303
+      7        1           0.000122747   -0.000313933    0.000565825
+      8        1          -0.000006218    0.000538874    0.000414989
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005791116 RMS     0.002314599
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004002434 RMS     0.001199843
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.31D-03 DEPred=-1.28D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.54D-01 DXNew= 1.7155D+00 1.0635D+00
+ Trust test= 1.03D+00 RLast= 3.54D-01 DXMaxT set to 1.06D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01487   0.05557   0.05733   0.05861   0.14681
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16006   0.16090
+     Eigenvalues ---    0.34615   0.41073   0.47669   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477921000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.87811422D-06 EMin= 1.48674385D-02
+ Quartic linear search produced a step of  0.19408.
+ Iteration  1 RMS(Cart)=  0.01046501 RMS(Int)=  0.00013739
+ Iteration  2 RMS(Cart)=  0.00008158 RMS(Int)=  0.00010391
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010391
+ Iteration  1 RMS(Cart)=  0.00000193 RMS(Int)=  0.00000290
+ Iteration  2 RMS(Cart)=  0.00000114 RMS(Int)=  0.00000323
+ Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000368
+ ClnCor:  largest displacement from symmetrization is 4.06D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89700  -0.00004   0.00100  -0.00019   0.00081   2.89780
+    R2        2.05085  -0.00012  -0.00015  -0.00023  -0.00038   2.05047
+    R3        2.05326  -0.00024   0.00022  -0.00124  -0.00102   2.05224
+    R4        2.04860   0.00022  -0.00034   0.00105   0.00071   2.04932
+    R5        2.05085  -0.00012  -0.00015  -0.00023  -0.00038   2.05047
+    R6        2.05326  -0.00024   0.00022  -0.00124  -0.00102   2.05224
+    R7        2.04860   0.00022  -0.00034   0.00105   0.00071   2.04932
+    A1        1.94579  -0.00015   0.00016  -0.00113  -0.00118   1.94461
+    A2        1.92947   0.00077   0.00518   0.00036   0.00548   1.93495
+    A3        1.95950  -0.00086  -0.00436  -0.00083  -0.00527   1.95423
+    A4        1.84793   0.00159   0.00926   0.00018   0.00928   1.85721
+    A5        1.90209  -0.00131  -0.00869   0.00028  -0.00861   1.89347
+    A6        1.87434   0.00008  -0.00037   0.00129   0.00097   1.87530
+    A7        1.94579  -0.00015   0.00016  -0.00113  -0.00118   1.94461
+    A8        1.92947   0.00077   0.00518   0.00036   0.00548   1.93495
+    A9        1.95950  -0.00086  -0.00436  -0.00083  -0.00527   1.95423
+   A10        1.84793   0.00159   0.00926   0.00018   0.00928   1.85721
+   A11        1.90209  -0.00131  -0.00869   0.00028  -0.00861   1.89347
+   A12        1.87434   0.00008  -0.00037   0.00129   0.00097   1.87530
+    D1       -2.61799  -0.00400   0.00000   0.00000   0.00000  -2.61799
+    D2       -0.56742  -0.00162   0.01456  -0.00025   0.01437  -0.55305
+    D3        1.52522  -0.00156   0.01482   0.00107   0.01583   1.54105
+    D4       -0.56742  -0.00162   0.01456  -0.00025   0.01437  -0.55305
+    D5        1.48315   0.00076   0.02913  -0.00051   0.02874   1.51189
+    D6       -2.70740   0.00082   0.02938   0.00082   0.03020  -2.67720
+    D7        1.52522  -0.00156   0.01482   0.00107   0.01583   1.54105
+    D8       -2.70740   0.00082   0.02938   0.00082   0.03020  -2.67720
+    D9       -0.61476   0.00088   0.02964   0.00215   0.03166  -0.58310
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000465     0.000450     NO
+ RMS     Force            0.000227     0.000300     YES
+ Maximum Displacement     0.023540     0.001800     NO
+ RMS     Displacement     0.010464     0.001200     NO
+ Predicted change in Energy=-3.672434D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016725    0.000418    0.009140
+      2          6           0       -1.516725   -0.000418    0.009140
+      3          1           0        0.413489   -0.975076   -0.252302
+      4          1           0        0.403137    0.696746   -0.729242
+      5          1           0        0.422270    0.289715    0.972404
+      6          1           0       -1.913489    0.975076   -0.252302
+      7          1           0       -1.903137   -0.696746   -0.729242
+      8          1           0       -1.922270   -0.289715    0.972404
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533451   0.000000
+     3  H    1.085063   2.178081   0.000000
+     4  H    1.086000   2.171893   1.738553   0.000000
+     5  H    1.084452   2.184435   1.760590   1.749754   0.000000
+     6  H    2.178081   1.085063   3.036102   2.381532   2.724958
+     7  H    2.171893   1.086000   2.381532   2.694573   3.045689
+     8  H    2.184435   1.084452   2.724958   3.045689   2.415079
+                    6          7          8
+     6  H    0.000000
+     7  H    1.738553   0.000000
+     8  H    1.760590   1.749754   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766725    0.004062
+      2          6           0       -0.000000   -0.766725    0.004062
+      3          1           0        0.975710    1.162957   -0.257380
+      4          1           0       -0.696117    1.153517   -0.734320
+      5          1           0       -0.289076    1.172428    0.967326
+      6          1           0       -0.975710   -1.162957   -0.257380
+      7          1           0        0.696117   -1.153517   -0.734320
+      8          1           0        0.289076   -1.172428    0.967326
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8970763          19.9346842          19.9011410
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3094585026 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000575 Ang=   0.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264707680     A.U. after    8 cycles
+            NFock=  8  Conv=0.52D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000031611    0.001432987   -0.003795783
+      2        6          -0.000031611   -0.001432987   -0.003795783
+      3        1           0.000043384   -0.000982333    0.003607240
+      4        1          -0.000063904   -0.000068998    0.000104759
+      5        1           0.000048021    0.000043411    0.000083785
+      6        1          -0.000043384    0.000982333    0.003607240
+      7        1           0.000063904    0.000068998    0.000104759
+      8        1          -0.000048021   -0.000043411    0.000083785
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003795783 RMS     0.001593542
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002926699 RMS     0.000864131
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.72D-05 DEPred=-3.67D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 7.08D-02 DXNew= 1.7885D+00 2.1237D-01
+ Trust test= 1.01D+00 RLast= 7.08D-02 DXMaxT set to 1.06D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01467   0.05616   0.05736   0.05814   0.14699
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16036   0.16101
+     Eigenvalues ---    0.34636   0.41078   0.47607   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.75017509D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00057   -0.00057
+ Iteration  1 RMS(Cart)=  0.00021904 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000042
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000035
+ ClnCor:  largest displacement from symmetrization is 2.31D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89780   0.00006   0.00000   0.00015   0.00015   2.89796
+    R2        2.05047   0.00003  -0.00000   0.00006   0.00006   2.05053
+    R3        2.05224  -0.00014  -0.00000  -0.00029  -0.00029   2.05195
+    R4        2.04932   0.00010   0.00000   0.00022   0.00022   2.04953
+    R5        2.05047   0.00003  -0.00000   0.00006   0.00006   2.05053
+    R6        2.05224  -0.00014  -0.00000  -0.00029  -0.00029   2.05195
+    R7        2.04932   0.00010   0.00000   0.00022   0.00022   2.04953
+    A1        1.94461   0.00005  -0.00000   0.00044   0.00044   1.94505
+    A2        1.93495   0.00049   0.00000  -0.00029  -0.00028   1.93467
+    A3        1.95423  -0.00052  -0.00000  -0.00004  -0.00005   1.95419
+    A4        1.85721   0.00100   0.00001   0.00013   0.00013   1.85734
+    A5        1.89347  -0.00098  -0.00000  -0.00004  -0.00004   1.89343
+    A6        1.87530   0.00000   0.00000  -0.00021  -0.00021   1.87509
+    A7        1.94461   0.00005  -0.00000   0.00044   0.00044   1.94505
+    A8        1.93495   0.00049   0.00000  -0.00029  -0.00028   1.93467
+    A9        1.95423  -0.00052  -0.00000  -0.00004  -0.00005   1.95419
+   A10        1.85721   0.00100   0.00001   0.00013   0.00013   1.85734
+   A11        1.89347  -0.00098  -0.00000  -0.00004  -0.00004   1.89343
+   A12        1.87530   0.00000   0.00000  -0.00021  -0.00021   1.87509
+    D1       -2.61799  -0.00293   0.00000   0.00000  -0.00000  -2.61799
+    D2       -0.55305  -0.00132   0.00001   0.00025   0.00026  -0.55279
+    D3        1.54105  -0.00133   0.00001  -0.00024  -0.00023   1.54082
+    D4       -0.55305  -0.00132   0.00001   0.00025   0.00026  -0.55279
+    D5        1.51189   0.00029   0.00002   0.00051   0.00052   1.51241
+    D6       -2.67720   0.00028   0.00002   0.00002   0.00003  -2.67717
+    D7        1.54105  -0.00133   0.00001  -0.00024  -0.00023   1.54082
+    D8       -2.67720   0.00028   0.00002   0.00002   0.00003  -2.67717
+    D9       -0.58310   0.00027   0.00002  -0.00048  -0.00046  -0.58356
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000138     0.000450     YES
+ RMS     Force            0.000054     0.000300     YES
+ Maximum Displacement     0.000538     0.001800     YES
+ RMS     Displacement     0.000219     0.001200     YES
+ Predicted change in Energy=-1.463395D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0845         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0845         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.418          -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.8647         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.9692         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.4101         -DE/DX =    0.001               !
+ ! A5    A(3,1,5)              108.4881         -DE/DX =   -0.001               !
+ ! A6    A(4,1,5)              107.4469         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.418          -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.8647         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.9692         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.4101         -DE/DX =    0.001               !
+ ! A11   A(6,2,8)              108.4881         -DE/DX =   -0.001               !
+ ! A12   A(7,2,8)              107.4469         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -149.9998         -DE/DX =   -0.0029              !
+ ! D2    D(3,1,2,7)            -31.6875         -DE/DX =   -0.0013              !
+ ! D3    D(3,1,2,8)             88.2956         -DE/DX =   -0.0013              !
+ ! D4    D(4,1,2,6)            -31.6875         -DE/DX =   -0.0013              !
+ ! D5    D(4,1,2,7)             86.6247         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)           -153.3922         -DE/DX =    0.0003              !
+ ! D7    D(5,1,2,6)             88.2956         -DE/DX =   -0.0013              !
+ ! D8    D(5,1,2,7)           -153.3922         -DE/DX =    0.0003              !
+ ! D9    D(5,1,2,8)            -33.4091         -DE/DX =    0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01683282 RMS(Int)=  0.02530599
+ Iteration  2 RMS(Cart)=  0.00042503 RMS(Int)=  0.02530224
+ Iteration  3 RMS(Cart)=  0.00001281 RMS(Int)=  0.02530224
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02530224
+ Iteration  1 RMS(Cart)=  0.00987988 RMS(Int)=  0.01488091
+ Iteration  2 RMS(Cart)=  0.00580354 RMS(Int)=  0.01658238
+ Iteration  3 RMS(Cart)=  0.00340841 RMS(Int)=  0.01888246
+ Iteration  4 RMS(Cart)=  0.00200143 RMS(Int)=  0.02053740
+ Iteration  5 RMS(Cart)=  0.00117511 RMS(Int)=  0.02158880
+ Iteration  6 RMS(Cart)=  0.00068990 RMS(Int)=  0.02222939
+ Iteration  7 RMS(Cart)=  0.00040502 RMS(Int)=  0.02261276
+ Iteration  8 RMS(Cart)=  0.00023777 RMS(Int)=  0.02284021
+ Iteration  9 RMS(Cart)=  0.00013958 RMS(Int)=  0.02297452
+ Iteration 10 RMS(Cart)=  0.00008194 RMS(Int)=  0.02305364
+ Iteration 11 RMS(Cart)=  0.00004810 RMS(Int)=  0.02310017
+ Iteration 12 RMS(Cart)=  0.00002824 RMS(Int)=  0.02312752
+ Iteration 13 RMS(Cart)=  0.00001658 RMS(Int)=  0.02314359
+ Iteration 14 RMS(Cart)=  0.00000973 RMS(Int)=  0.02315302
+ Iteration 15 RMS(Cart)=  0.00000571 RMS(Int)=  0.02315856
+ Iteration 16 RMS(Cart)=  0.00000335 RMS(Int)=  0.02316181
+ Iteration 17 RMS(Cart)=  0.00000197 RMS(Int)=  0.02316372
+ Iteration 18 RMS(Cart)=  0.00000116 RMS(Int)=  0.02316484
+ Iteration 19 RMS(Cart)=  0.00000068 RMS(Int)=  0.02316550
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016739   -0.006820    0.037165
+      2          6           0       -1.516739    0.006820    0.037165
+      3          1           0        0.407204   -0.958899   -0.308083
+      4          1           0        0.377382    0.689073   -0.714368
+      5          1           0        0.455833    0.284161    0.985285
+      6          1           0       -1.907204    0.958899   -0.308083
+      7          1           0       -1.877382   -0.689073   -0.714368
+      8          1           0       -1.955833   -0.284161    0.985285
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533538   0.000000
+     3  H    1.085410   2.180222   0.000000
+     4  H    1.085879   2.148945   1.697578   0.000000
+     5  H    1.084622   2.206103   1.794538   1.748979   0.000000
+     6  H    2.180222   1.085410   3.005734   2.336067   2.777052
+     7  H    2.148945   1.085879   2.336067   2.642584   3.046293
+     8  H    2.206103   1.084622   2.777052   3.046293   2.477726
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697578   0.000000
+     8  H    1.794538   1.748979   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766769    0.016518
+      2          6           0       -0.000000   -0.766769    0.016518
+      3          1           0        0.948568    1.165688   -0.328730
+      4          1           0       -0.699074    1.121209   -0.735015
+      5          1           0       -0.294876    1.203258    0.964638
+      6          1           0       -0.948568   -1.165688   -0.328730
+      7          1           0        0.699074   -1.121209   -0.735015
+      8          1           0        0.294876   -1.203258    0.964638
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0236432          19.9947899          19.8269947
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3113847313 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.19D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999995   -0.000000    0.000000   -0.003193 Ang=  -0.37 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251573.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2237486972     A.U. after    9 cycles
+            NFock=  9  Conv=0.28D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000490394    0.006084524   -0.013191124
+      2        6          -0.000490394   -0.006084524   -0.013191124
+      3        1          -0.000011360   -0.003781280    0.011266093
+      4        1           0.000685691    0.004146329    0.002024803
+      5        1          -0.000349294   -0.003800892   -0.000099771
+      6        1           0.000011360    0.003781280    0.011266093
+      7        1          -0.000685691   -0.004146329    0.002024803
+      8        1           0.000349294    0.003800892   -0.000099771
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013191124 RMS     0.005692330
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009939391 RMS     0.003224505
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01468   0.05259   0.05732   0.06097   0.14693
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16023   0.16106
+     Eigenvalues ---    0.34615   0.41078   0.47607   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.47226046D-03 EMin= 1.46840840D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05602430 RMS(Int)=  0.00254335
+ Iteration  2 RMS(Cart)=  0.00230196 RMS(Int)=  0.00050290
+ Iteration  3 RMS(Cart)=  0.00000180 RMS(Int)=  0.00050290
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050290
+ Iteration  1 RMS(Cart)=  0.00000249 RMS(Int)=  0.00000377
+ Iteration  2 RMS(Cart)=  0.00000146 RMS(Int)=  0.00000420
+ Iteration  3 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000479
+ ClnCor:  largest displacement from symmetrization is 2.31D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89797   0.00079   0.00000   0.00623   0.00623   2.90420
+    R2        2.05113  -0.00027   0.00000  -0.00079  -0.00079   2.05033
+    R3        2.05201   0.00148   0.00000  -0.00108  -0.00108   2.05093
+    R4        2.04964  -0.00125   0.00000   0.00005   0.00005   2.04969
+    R5        2.05113  -0.00027   0.00000  -0.00079  -0.00079   2.05033
+    R6        2.05201   0.00148   0.00000  -0.00108  -0.00108   2.05093
+    R7        2.04964  -0.00125   0.00000   0.00005   0.00005   2.04969
+    A1        1.94715   0.00001   0.00000   0.00359   0.00261   1.94975
+    A2        1.90330   0.00236   0.00000   0.02877   0.02844   1.93173
+    A3        1.98497  -0.00202   0.00000  -0.02446  -0.02483   1.96014
+    A4        1.79519   0.00458   0.00000   0.05109   0.05017   1.84536
+    A5        1.94737  -0.00374   0.00000  -0.04650  -0.04741   1.89996
+    A6        1.87403  -0.00033   0.00000  -0.00259  -0.00233   1.87171
+    A7        1.94715   0.00001   0.00000   0.00359   0.00261   1.94975
+    A8        1.90330   0.00236   0.00000   0.02877   0.02844   1.93173
+    A9        1.98497  -0.00202   0.00000  -0.02446  -0.02483   1.96014
+   A10        1.79519   0.00458   0.00000   0.05109   0.05017   1.84536
+   A11        1.94737  -0.00374   0.00000  -0.04650  -0.04741   1.89996
+   A12        1.87403  -0.00033   0.00000  -0.00259  -0.00233   1.87171
+    D1       -2.44347  -0.00994   0.00000   0.00000  -0.00000  -2.44347
+    D2       -0.47248  -0.00306   0.00000   0.08002   0.08033  -0.39215
+    D3        1.61833  -0.00313   0.00000   0.08110   0.08080   1.69913
+    D4       -0.47248  -0.00306   0.00000   0.08002   0.08033  -0.39215
+    D5        1.49850   0.00382   0.00000   0.16003   0.16066   1.65916
+    D6       -2.69387   0.00375   0.00000   0.16112   0.16113  -2.53274
+    D7        1.61833  -0.00313   0.00000   0.08110   0.08080   1.69913
+    D8       -2.69387   0.00375   0.00000   0.16112   0.16113  -2.53274
+    D9       -0.60306   0.00368   0.00000   0.16220   0.16159  -0.44146
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003114     0.000450     NO
+ RMS     Force            0.001387     0.000300     NO
+ Maximum Displacement     0.125895     0.001800     NO
+ RMS     Displacement     0.055920     0.001200     NO
+ Predicted change in Energy=-1.414742D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018417   -0.001408    0.012800
+      2          6           0       -1.518417    0.001408    0.012800
+      3          1           0        0.418075   -0.949364   -0.331958
+      4          1           0        0.403065    0.746878   -0.672768
+      5          1           0        0.430527    0.217541    0.991926
+      6          1           0       -1.918075    0.949364   -0.331958
+      7          1           0       -1.903065   -0.746878   -0.672768
+      8          1           0       -1.930527   -0.217541    0.991926
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.536836   0.000000
+     3  H    1.084990   2.184680   0.000000
+     4  H    1.085306   2.172054   1.730206   0.000000
+     5  H    1.084648   2.191753   1.764791   1.747042   0.000000
+     6  H    2.184680   1.084990   3.010443   2.354749   2.793594
+     7  H    2.172054   1.085306   2.354749   2.747643   3.024394
+     8  H    2.191753   1.084648   2.793594   3.024394   2.400807
+                    6          7          8
+     6  H    0.000000
+     7  H    1.730206   0.000000
+     8  H    1.764791   1.747042   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768418    0.005689
+      2          6           0       -0.000000   -0.768418    0.005689
+      3          1           0        0.947221    1.169814   -0.339069
+      4          1           0       -0.748990    1.151694   -0.679878
+      5          1           0       -0.219704    1.180126    0.984815
+      6          1           0       -0.947221   -1.169814   -0.339069
+      7          1           0        0.748990   -1.151694   -0.679878
+      8          1           0        0.219704   -1.180126    0.984815
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1025014          19.8601972          19.7960520
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2658323179 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999997    0.000000   -0.000000    0.002390 Ang=   0.27 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252054159     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000109562    0.003135891   -0.004736128
+      2        6          -0.000109562   -0.003135891   -0.004736128
+      3        1          -0.000377313   -0.001697422    0.004646873
+      4        1           0.000156416    0.000827024    0.000219043
+      5        1          -0.000170656   -0.000798639   -0.000129789
+      6        1           0.000377313    0.001697422    0.004646873
+      7        1          -0.000156416   -0.000827024    0.000219043
+      8        1           0.000170656    0.000798639   -0.000129789
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004736128 RMS     0.002204805
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004009194 RMS     0.001224329
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.46D-03 DEPred=-1.41D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.77D-01 DXNew= 1.7885D+00 1.1315D+00
+ Trust test= 1.03D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01403   0.05537   0.05746   0.05836   0.14703
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16035   0.16097
+     Eigenvalues ---    0.34669   0.41080   0.47478   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477101000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.09263307D-06 EMin= 1.40333209D-02
+ Quartic linear search produced a step of  0.22541.
+ Iteration  1 RMS(Cart)=  0.01271852 RMS(Int)=  0.00019084
+ Iteration  2 RMS(Cart)=  0.00012268 RMS(Int)=  0.00014102
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00014102
+ Iteration  1 RMS(Cart)=  0.00000195 RMS(Int)=  0.00000296
+ Iteration  2 RMS(Cart)=  0.00000115 RMS(Int)=  0.00000330
+ Iteration  3 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000376
+ ClnCor:  largest displacement from symmetrization is 5.28D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90420  -0.00028   0.00140  -0.00099   0.00041   2.90461
+    R2        2.05033  -0.00013  -0.00018  -0.00022  -0.00040   2.04994
+    R3        2.05093   0.00049  -0.00024   0.00053   0.00029   2.05122
+    R4        2.04969  -0.00034   0.00001  -0.00029  -0.00028   2.04940
+    R5        2.05033  -0.00013  -0.00018  -0.00022  -0.00040   2.04994
+    R6        2.05093   0.00049  -0.00024   0.00053   0.00029   2.05122
+    R7        2.04969  -0.00034   0.00001  -0.00029  -0.00028   2.04940
+    A1        1.94975  -0.00053   0.00059  -0.00428  -0.00397   1.94579
+    A2        1.93173   0.00087   0.00641   0.00103   0.00736   1.93909
+    A3        1.96014  -0.00075  -0.00560   0.00055  -0.00516   1.95497
+    A4        1.84536   0.00172   0.01131   0.00053   0.01162   1.85697
+    A5        1.89996  -0.00121  -0.01069   0.00058  -0.01040   1.88956
+    A6        1.87171   0.00004  -0.00052   0.00182   0.00136   1.87307
+    A7        1.94975  -0.00053   0.00059  -0.00428  -0.00397   1.94579
+    A8        1.93173   0.00087   0.00641   0.00103   0.00736   1.93909
+    A9        1.96014  -0.00075  -0.00560   0.00055  -0.00516   1.95497
+   A10        1.84536   0.00172   0.01131   0.00053   0.01162   1.85697
+   A11        1.89996  -0.00121  -0.01069   0.00058  -0.01040   1.88956
+   A12        1.87171   0.00004  -0.00052   0.00182   0.00136   1.87307
+    D1       -2.44347  -0.00401  -0.00000   0.00000   0.00001  -2.44346
+    D2       -0.39215  -0.00163   0.01811  -0.00138   0.01681  -0.37534
+    D3        1.69913  -0.00148   0.01821   0.00201   0.02014   1.71926
+    D4       -0.39215  -0.00163   0.01811  -0.00138   0.01681  -0.37534
+    D5        1.65916   0.00075   0.03621  -0.00276   0.03361   1.69277
+    D6       -2.53274   0.00090   0.03632   0.00063   0.03694  -2.49581
+    D7        1.69913  -0.00148   0.01821   0.00201   0.02014   1.71926
+    D8       -2.53274   0.00090   0.03632   0.00063   0.03694  -2.49581
+    D9       -0.44146   0.00105   0.03642   0.00402   0.04026  -0.40120
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000627     0.000450     NO
+ RMS     Force            0.000334     0.000300     NO
+ Maximum Displacement     0.028707     0.001800     NO
+ RMS     Displacement     0.012713     0.001200     NO
+ Predicted change in Energy=-5.442990D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018526    0.001312    0.007760
+      2          6           0       -1.518526   -0.001312    0.007760
+      3          1           0        0.417462   -0.946533   -0.337477
+      4          1           0        0.408024    0.760356   -0.663328
+      5          1           0        0.424648    0.202350    0.993044
+      6          1           0       -1.917462    0.946533   -0.337477
+      7          1           0       -1.908024   -0.760356   -0.663328
+      8          1           0       -1.924648   -0.202350    0.993044
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537053   0.000000
+     3  H    1.084781   2.181898   0.000000
+     4  H    1.085457   2.177634   1.737740   0.000000
+     5  H    1.084498   2.188192   1.757916   1.747918   0.000000
+     6  H    2.181898   1.084781   3.005922   2.355573   2.794561
+     7  H    2.177634   1.085457   2.355573   2.770675   3.018564
+     8  H    2.188192   1.084498   2.794561   3.018564   2.383898
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737740   0.000000
+     8  H    1.757916   1.747918   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768527    0.003449
+      2          6           0       -0.000000   -0.768527    0.003449
+      3          1           0        0.948525    1.165844   -0.341788
+      4          1           0       -0.758378    1.159320   -0.667640
+      5          1           0       -0.200344    1.174991    0.988733
+      6          1           0       -0.948525   -1.165844   -0.341788
+      7          1           0        0.758378   -1.159320   -0.667640
+      8          1           0        0.200344   -1.174991    0.988733
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0648886          19.8496033          19.8099219
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2661396327 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001198 Ang=   0.14 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252587144     A.U. after    8 cycles
+            NFock=  8  Conv=0.91D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000010735    0.001475735   -0.003099878
+      2        6          -0.000010735   -0.001475735   -0.003099878
+      3        1           0.000128278   -0.001170022    0.003167168
+      4        1          -0.000067135    0.000042754   -0.000005134
+      5        1          -0.000025393    0.000004015   -0.000062156
+      6        1          -0.000128278    0.001170022    0.003167168
+      7        1           0.000067135   -0.000042754   -0.000005134
+      8        1           0.000025393   -0.000004015   -0.000062156
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003167168 RMS     0.001390875
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002628604 RMS     0.000777738
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.33D-05 DEPred=-5.44D-05 R= 9.79D-01
+ TightC=F SS=  1.41D+00  RLast= 8.68D-02 DXNew= 1.9029D+00 2.6049D-01
+ Trust test= 9.79D-01 RLast= 8.68D-02 DXMaxT set to 1.13D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01377   0.05610   0.05773   0.05780   0.14710
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16048   0.16536
+     Eigenvalues ---    0.34707   0.41082   0.47356   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.04924314D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98892    0.01108
+ Iteration  1 RMS(Cart)=  0.00057074 RMS(Int)=  0.00000062
+ Iteration  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000056
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000035
+ ClnCor:  largest displacement from symmetrization is 2.57D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90461   0.00005  -0.00000   0.00010   0.00010   2.90471
+    R2        2.04994   0.00006   0.00000   0.00012   0.00012   2.05006
+    R3        2.05122   0.00001  -0.00000   0.00003   0.00003   2.05125
+    R4        2.04940  -0.00007   0.00000  -0.00014  -0.00014   2.04926
+    R5        2.04994   0.00006   0.00000   0.00012   0.00012   2.05006
+    R6        2.05122   0.00001  -0.00000   0.00003   0.00003   2.05125
+    R7        2.04940  -0.00007   0.00000  -0.00014  -0.00014   2.04926
+    A1        1.94579   0.00018   0.00004   0.00128   0.00133   1.94712
+    A2        1.93909   0.00033  -0.00008  -0.00092  -0.00100   1.93810
+    A3        1.95497  -0.00049   0.00006  -0.00026  -0.00020   1.95477
+    A4        1.85697   0.00089  -0.00013   0.00027   0.00014   1.85711
+    A5        1.88956  -0.00092   0.00012  -0.00022  -0.00010   1.88946
+    A6        1.87307   0.00004  -0.00002  -0.00017  -0.00019   1.87288
+    A7        1.94579   0.00018   0.00004   0.00128   0.00133   1.94712
+    A8        1.93909   0.00033  -0.00008  -0.00092  -0.00100   1.93810
+    A9        1.95497  -0.00049   0.00006  -0.00026  -0.00020   1.95477
+   A10        1.85697   0.00089  -0.00013   0.00027   0.00014   1.85711
+   A11        1.88956  -0.00092   0.00012  -0.00022  -0.00010   1.88946
+   A12        1.87307   0.00004  -0.00002  -0.00017  -0.00019   1.87288
+    D1       -2.44346  -0.00263  -0.00000   0.00000  -0.00000  -2.44346
+    D2       -0.37534  -0.00117  -0.00019   0.00057   0.00038  -0.37496
+    D3        1.71926  -0.00122  -0.00022  -0.00046  -0.00068   1.71858
+    D4       -0.37534  -0.00117  -0.00019   0.00057   0.00038  -0.37496
+    D5        1.69277   0.00029  -0.00037   0.00114   0.00076   1.69354
+    D6       -2.49581   0.00024  -0.00041   0.00011  -0.00030  -2.49610
+    D7        1.71926  -0.00122  -0.00022  -0.00046  -0.00068   1.71858
+    D8       -2.49581   0.00024  -0.00041   0.00011  -0.00030  -2.49610
+    D9       -0.40120   0.00019  -0.00045  -0.00091  -0.00136  -0.40256
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000189     0.000450     YES
+ RMS     Force            0.000075     0.000300     YES
+ Maximum Displacement     0.001453     0.001800     YES
+ RMS     Displacement     0.000571     0.001200     YES
+ Predicted change in Energy=-5.354422D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0848         -DE/DX =    0.0001              !
+ ! R3    R(1,4)                  1.0855         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0845         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0848         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0855         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0845         -DE/DX =   -0.0001              !
+ ! A1    A(2,1,3)              111.4855         -DE/DX =    0.0002              !
+ ! A2    A(2,1,4)              111.1018         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              112.0117         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3967         -DE/DX =    0.0009              !
+ ! A5    A(3,1,5)              108.264          -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.3189         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4855         -DE/DX =    0.0002              !
+ ! A8    A(1,2,7)              111.1018         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              112.0117         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3967         -DE/DX =    0.0009              !
+ ! A11   A(6,2,8)              108.264          -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.3189         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -139.9998         -DE/DX =   -0.0026              !
+ ! D2    D(3,1,2,7)            -21.5055         -DE/DX =   -0.0012              !
+ ! D3    D(3,1,2,8)             98.5065         -DE/DX =   -0.0012              !
+ ! D4    D(4,1,2,6)            -21.5055         -DE/DX =   -0.0012              !
+ ! D5    D(4,1,2,7)             96.9888         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)           -142.9992         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)             98.5065         -DE/DX =   -0.0012              !
+ ! D8    D(5,1,2,7)           -142.9992         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)            -22.9872         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01667356 RMS(Int)=  0.02529365
+ Iteration  2 RMS(Cart)=  0.00043432 RMS(Int)=  0.02528987
+ Iteration  3 RMS(Cart)=  0.00001272 RMS(Int)=  0.02528987
+ Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.02528987
+ Iteration  1 RMS(Cart)=  0.00976752 RMS(Int)=  0.01485973
+ Iteration  2 RMS(Cart)=  0.00572910 RMS(Int)=  0.01655941
+ Iteration  3 RMS(Cart)=  0.00336061 RMS(Int)=  0.01885458
+ Iteration  4 RMS(Cart)=  0.00197127 RMS(Int)=  0.02050427
+ Iteration  5 RMS(Cart)=  0.00115628 RMS(Int)=  0.02155134
+ Iteration  6 RMS(Cart)=  0.00067822 RMS(Int)=  0.02218870
+ Iteration  7 RMS(Cart)=  0.00039781 RMS(Int)=  0.02256980
+ Iteration  8 RMS(Cart)=  0.00023333 RMS(Int)=  0.02279570
+ Iteration  9 RMS(Cart)=  0.00013686 RMS(Int)=  0.02292898
+ Iteration 10 RMS(Cart)=  0.00008027 RMS(Int)=  0.02300742
+ Iteration 11 RMS(Cart)=  0.00004708 RMS(Int)=  0.02305352
+ Iteration 12 RMS(Cart)=  0.00002762 RMS(Int)=  0.02308059
+ Iteration 13 RMS(Cart)=  0.00001620 RMS(Int)=  0.02309648
+ Iteration 14 RMS(Cart)=  0.00000950 RMS(Int)=  0.02310580
+ Iteration 15 RMS(Cart)=  0.00000557 RMS(Int)=  0.02311127
+ Iteration 16 RMS(Cart)=  0.00000327 RMS(Int)=  0.02311448
+ Iteration 17 RMS(Cart)=  0.00000192 RMS(Int)=  0.02311636
+ Iteration 18 RMS(Cart)=  0.00000112 RMS(Int)=  0.02311747
+ Iteration 19 RMS(Cart)=  0.00000066 RMS(Int)=  0.02311812
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018513   -0.008239    0.034988
+      2          6           0       -1.518513    0.008239    0.034988
+      3          1           0        0.409464   -0.926440   -0.391195
+      4          1           0        0.384487    0.750811   -0.649279
+      5          1           0        0.457761    0.194952    1.005486
+      6          1           0       -1.909464    0.926440   -0.391195
+      7          1           0       -1.884487   -0.750811   -0.649279
+      8          1           0       -1.957761   -0.194952    1.005486
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537114   0.000000
+     3  H    1.085157   2.184571   0.000000
+     4  H    1.085503   2.154308   1.697174   0.000000
+     5  H    1.084478   2.209612   1.791806   1.747168   0.000000
+     6  H    2.184571   1.085157   2.968264   2.315095   2.844213
+     7  H    2.154308   1.085503   2.315095   2.720866   3.019742
+     8  H    2.209612   1.084478   2.844213   3.019742   2.446789
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697174   0.000000
+     8  H    1.791806   1.747168   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768557    0.015550
+      2          6           0       -0.000000   -0.768557    0.015550
+      3          1           0        0.913956    1.169329   -0.410632
+      4          1           0       -0.762930    1.126373   -0.668717
+      5          1           0       -0.207889    1.205602    0.986048
+      6          1           0       -0.913956   -1.169329   -0.410632
+      7          1           0        0.762930   -1.126373   -0.668717
+      8          1           0        0.207889   -1.205602    0.986048
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1835209          19.9255164          19.7217899
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2679279329 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.18D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999991   -0.000000    0.000000   -0.004201 Ang=  -0.48 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2226553467     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000453963    0.007849958   -0.012536292
+      2        6          -0.000453963   -0.007849958   -0.012536292
+      3        1          -0.000128067   -0.004568729    0.010474717
+      4        1           0.000876146    0.004029259    0.002475193
+      5        1          -0.000470105   -0.003829881   -0.000413618
+      6        1           0.000128067    0.004568729    0.010474717
+      7        1          -0.000876146   -0.004029259    0.002475193
+      8        1           0.000470105    0.003829881   -0.000413618
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012536292 RMS     0.005684666
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009684904 RMS     0.003175849
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01386   0.05253   0.05773   0.06068   0.14709
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16048   0.16510
+     Eigenvalues ---    0.34687   0.41082   0.47357   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73980485D-03 EMin= 1.38603627D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05981793 RMS(Int)=  0.00288991
+ Iteration  2 RMS(Cart)=  0.00264363 RMS(Int)=  0.00057365
+ Iteration  3 RMS(Cart)=  0.00000281 RMS(Int)=  0.00057365
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057365
+ Iteration  1 RMS(Cart)=  0.00000528 RMS(Int)=  0.00000809
+ Iteration  2 RMS(Cart)=  0.00000310 RMS(Int)=  0.00000902
+ Iteration  3 RMS(Cart)=  0.00000182 RMS(Int)=  0.00001027
+ Iteration  4 RMS(Cart)=  0.00000107 RMS(Int)=  0.00001116
+ Iteration  5 RMS(Cart)=  0.00000063 RMS(Int)=  0.00001173
+ ClnCor:  largest displacement from symmetrization is 2.31D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90472   0.00069   0.00000   0.00594   0.00594   2.91067
+    R2        2.05065  -0.00029   0.00000  -0.00060  -0.00060   2.05005
+    R3        2.05130   0.00155   0.00000   0.00004   0.00004   2.05134
+    R4        2.04937  -0.00128   0.00000  -0.00123  -0.00123   2.04814
+    R5        2.05065  -0.00029   0.00000  -0.00060  -0.00060   2.05005
+    R6        2.05130   0.00155   0.00000   0.00004   0.00004   2.05134
+    R7        2.04937  -0.00128   0.00000  -0.00123  -0.00123   2.04814
+    A1        1.94908  -0.00011   0.00000   0.00529   0.00417   1.95325
+    A2        1.90671   0.00260   0.00000   0.02930   0.02889   1.93560
+    A3        1.98559  -0.00215   0.00000  -0.02698  -0.02738   1.95821
+    A4        1.79532   0.00442   0.00000   0.05468   0.05359   1.84891
+    A5        1.94344  -0.00353   0.00000  -0.04998  -0.05098   1.89246
+    A6        1.87187  -0.00040   0.00000  -0.00199  -0.00169   1.87018
+    A7        1.94908  -0.00011   0.00000   0.00529   0.00417   1.95325
+    A8        1.90671   0.00260   0.00000   0.02930   0.02889   1.93560
+    A9        1.98559  -0.00215   0.00000  -0.02698  -0.02738   1.95821
+   A10        1.79532   0.00442   0.00000   0.05468   0.05359   1.84891
+   A11        1.94344  -0.00353   0.00000  -0.04998  -0.05098   1.89246
+   A12        1.87187  -0.00040   0.00000  -0.00199  -0.00169   1.87018
+    D1       -2.26893  -0.00968   0.00000   0.00000   0.00000  -2.26893
+    D2       -0.29477  -0.00290   0.00000   0.08600   0.08636  -0.20841
+    D3        1.79611  -0.00296   0.00000   0.08653   0.08619   1.88229
+    D4       -0.29477  -0.00290   0.00000   0.08600   0.08636  -0.20841
+    D5        1.67940   0.00389   0.00000   0.17200   0.17272   1.85212
+    D6       -2.51291   0.00382   0.00000   0.17253   0.17255  -2.34037
+    D7        1.79611  -0.00296   0.00000   0.08653   0.08619   1.88229
+    D8       -2.51291   0.00382   0.00000   0.17253   0.17255  -2.34037
+    D9       -0.42204   0.00376   0.00000   0.17305   0.17237  -0.24966
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003195     0.000450     NO
+ RMS     Force            0.001434     0.000300     NO
+ Maximum Displacement     0.135483     0.001800     NO
+ RMS     Displacement     0.059711     0.001200     NO
+ Predicted change in Energy=-1.598584D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020129   -0.001102    0.009777
+      2          6           0       -1.520129    0.001102    0.009777
+      3          1           0        0.423679   -0.913847   -0.415571
+      4          1           0        0.408567    0.808863   -0.599679
+      5          1           0        0.429768    0.123257    1.005474
+      6          1           0       -1.923679    0.913847   -0.415571
+      7          1           0       -1.908567   -0.808863   -0.599679
+      8          1           0       -1.929768   -0.123257    1.005474
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540259   0.000000
+     3  H    1.084840   2.190078   0.000000
+     4  H    1.085525   2.178023   1.732586   0.000000
+     5  H    1.083827   2.192813   1.759259   1.745572   0.000000
+     6  H    2.190078   1.084840   2.974988   2.341855   2.860614
+     7  H    2.178023   1.085525   2.341855   2.825977   2.985494
+     8  H    2.192813   1.083827   2.860614   2.985494   2.372378
+                    6          7          8
+     6  H    0.000000
+     7  H    1.732586   0.000000
+     8  H    1.759259   1.745572   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770130    0.004345
+      2          6           0       -0.000000   -0.770130    0.004345
+      3          1           0        0.912167    1.174985   -0.421003
+      4          1           0       -0.810520    1.157408   -0.605111
+      5          1           0       -0.124945    1.179590    1.000042
+      6          1           0       -0.912167   -1.174985   -0.421003
+      7          1           0        0.810520   -1.157408   -0.605111
+      8          1           0        0.124945   -1.179590    1.000042
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2529448          19.7763426          19.7155636
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2248845813 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999995   -0.000000   -0.000000    0.003144 Ang=   0.36 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242732843     A.U. after    9 cycles
+            NFock=  9  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000099966    0.003747404   -0.004265372
+      2        6           0.000099966   -0.003747404   -0.004265372
+      3        1          -0.000638592   -0.001632429    0.003380273
+      4        1           0.000129219    0.000486392    0.000589490
+      5        1           0.000033106   -0.000713079    0.000295610
+      6        1           0.000638592    0.001632429    0.003380273
+      7        1          -0.000129219   -0.000486392    0.000589490
+      8        1          -0.000033106    0.000713079    0.000295610
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004265372 RMS     0.001998813
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003116144 RMS     0.001000261
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.62D-03 DEPred=-1.60D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.04D-01 DXNew= 1.9029D+00 1.2114D+00
+ Trust test= 1.01D+00 RLast= 4.04D-01 DXMaxT set to 1.21D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01344   0.05548   0.05790   0.05806   0.14714
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16045   0.16528
+     Eigenvalues ---    0.34772   0.41085   0.47410   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.56860050D-05 EMin= 1.34391363D-02
+ Quartic linear search produced a step of  0.22683.
+ Iteration  1 RMS(Cart)=  0.01394229 RMS(Int)=  0.00022772
+ Iteration  2 RMS(Cart)=  0.00015204 RMS(Int)=  0.00016486
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00016486
+ Iteration  1 RMS(Cart)=  0.00000343 RMS(Int)=  0.00000527
+ Iteration  2 RMS(Cart)=  0.00000202 RMS(Int)=  0.00000587
+ Iteration  3 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000668
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000727
+ ClnCor:  largest displacement from symmetrization is 6.82D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91067  -0.00058   0.00135  -0.00184  -0.00050   2.91017
+    R2        2.05005  -0.00019  -0.00014  -0.00031  -0.00044   2.04961
+    R3        2.05134   0.00008   0.00001  -0.00057  -0.00056   2.05079
+    R4        2.04814   0.00020  -0.00028   0.00115   0.00088   2.04901
+    R5        2.05005  -0.00019  -0.00014  -0.00031  -0.00044   2.04961
+    R6        2.05134   0.00008   0.00001  -0.00057  -0.00056   2.05079
+    R7        2.04814   0.00020  -0.00028   0.00115   0.00088   2.04901
+    A1        1.95325  -0.00093   0.00095  -0.00706  -0.00644   1.94681
+    A2        1.93560   0.00096   0.00655   0.00281   0.00928   1.94488
+    A3        1.95821  -0.00056  -0.00621   0.00110  -0.00526   1.95294
+    A4        1.84891   0.00147   0.01216   0.00103   0.01293   1.86184
+    A5        1.89246  -0.00077  -0.01156   0.00082  -0.01109   1.88137
+    A6        1.87018  -0.00006  -0.00038   0.00162   0.00132   1.87149
+    A7        1.95325  -0.00093   0.00095  -0.00706  -0.00644   1.94681
+    A8        1.93560   0.00096   0.00655   0.00281   0.00928   1.94488
+    A9        1.95821  -0.00056  -0.00621   0.00110  -0.00526   1.95294
+   A10        1.84891   0.00147   0.01216   0.00103   0.01293   1.86184
+   A11        1.89246  -0.00077  -0.01156   0.00082  -0.01109   1.88137
+   A12        1.87018  -0.00006  -0.00038   0.00162   0.00132   1.87149
+    D1       -2.26893  -0.00312   0.00000   0.00000   0.00001  -2.26892
+    D2       -0.20841  -0.00124   0.01959  -0.00142   0.01826  -0.19015
+    D3        1.88229  -0.00103   0.01955   0.00331   0.02276   1.90505
+    D4       -0.20841  -0.00124   0.01959  -0.00142   0.01826  -0.19015
+    D5        1.85212   0.00064   0.03918  -0.00285   0.03651   1.88863
+    D6       -2.34037   0.00085   0.03914   0.00189   0.04101  -2.29936
+    D7        1.88229  -0.00103   0.01955   0.00331   0.02276   1.90505
+    D8       -2.34037   0.00085   0.03914   0.00189   0.04101  -2.29936
+    D9       -0.24966   0.00106   0.03910   0.00663   0.04551  -0.20415
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000911     0.000450     NO
+ RMS     Force            0.000409     0.000300     NO
+ Maximum Displacement     0.030648     0.001800     NO
+ RMS     Displacement     0.013932     0.001200     NO
+ Predicted change in Energy=-6.919842D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019993    0.002965    0.004445
+      2          6           0       -1.519993   -0.002965    0.004445
+      3          1           0        0.421790   -0.909807   -0.421908
+      4          1           0        0.413401    0.822826   -0.587822
+      5          1           0        0.423941    0.107039    1.005284
+      6          1           0       -1.921790    0.909807   -0.421908
+      7          1           0       -1.913401   -0.822826   -0.587822
+      8          1           0       -1.923941   -0.107039    1.005284
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539997   0.000000
+     3  H    1.084606   2.185100   0.000000
+     4  H    1.085230   2.184198   1.740579   0.000000
+     5  H    1.084290   2.189214   1.752386   1.746554   0.000000
+     6  H    2.185100   1.084606   2.967046   2.342693   2.860729
+     7  H    2.184198   1.085230   2.342693   2.849943   2.977550
+     8  H    2.189214   1.084290   2.860729   2.977550   2.357622
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740579   0.000000
+     8  H    1.752386   1.746554   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769998    0.001976
+      2          6           0       -0.000000   -0.769998    0.001976
+      3          1           0        0.914312    1.168279   -0.424377
+      4          1           0       -0.818341    1.166560   -0.590292
+      5          1           0       -0.102518    1.174344    1.002815
+      6          1           0       -0.914312   -1.168279   -0.424377
+      7          1           0        0.818341   -1.166560   -0.590292
+      8          1           0        0.102518   -1.174344    1.002815
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1958371          19.7726725          19.7445479
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2307484987 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998    0.000000   -0.000000    0.001787 Ang=   0.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243392257     A.U. after    9 cycles
+            NFock=  9  Conv=0.11D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000028047    0.000986360   -0.001961183
+      2        6           0.000028047   -0.000986360   -0.001961183
+      3        1           0.000161991   -0.000857787    0.001819355
+      4        1          -0.000171097   -0.000056177    0.000072359
+      5        1           0.000033338    0.000022433    0.000069469
+      6        1          -0.000161991    0.000857787    0.001819355
+      7        1           0.000171097    0.000056177    0.000072359
+      8        1          -0.000033338   -0.000022433    0.000069469
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001961183 RMS     0.000862947
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001540419 RMS     0.000466422
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.59D-05 DEPred=-6.92D-05 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 9.68D-02 DXNew= 2.0373D+00 2.9036D-01
+ Trust test= 9.53D-01 RLast= 9.68D-02 DXMaxT set to 1.21D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01312   0.05632   0.05727   0.05835   0.14702
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16048   0.17420
+     Eigenvalues ---    0.34772   0.41085   0.47429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478381000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.94245624D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98367    0.01633
+ Iteration  1 RMS(Cart)=  0.00077140 RMS(Int)=  0.00000088
+ Iteration  2 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000076
+ Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000044
+ ClnCor:  largest displacement from symmetrization is 4.90D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91017  -0.00000   0.00001  -0.00007  -0.00006   2.91011
+    R2        2.04961   0.00007   0.00001   0.00012   0.00013   2.04973
+    R3        2.05079  -0.00014   0.00001  -0.00028  -0.00027   2.05051
+    R4        2.04901   0.00008  -0.00001   0.00018   0.00016   2.04917
+    R5        2.04961   0.00007   0.00001   0.00012   0.00013   2.04973
+    R6        2.05079  -0.00014   0.00001  -0.00028  -0.00027   2.05051
+    R7        2.04901   0.00008  -0.00001   0.00018   0.00016   2.04917
+    A1        1.94681   0.00025   0.00011   0.00152   0.00163   1.94843
+    A2        1.94488   0.00005  -0.00015  -0.00131  -0.00147   1.94341
+    A3        1.95294  -0.00028   0.00009  -0.00020  -0.00012   1.95283
+    A4        1.86184   0.00053  -0.00021   0.00044   0.00023   1.86208
+    A5        1.88137  -0.00060   0.00018  -0.00033  -0.00015   1.88122
+    A6        1.87149   0.00006  -0.00002  -0.00012  -0.00014   1.87135
+    A7        1.94681   0.00025   0.00011   0.00152   0.00163   1.94843
+    A8        1.94488   0.00005  -0.00015  -0.00131  -0.00147   1.94341
+    A9        1.95294  -0.00028   0.00009  -0.00020  -0.00012   1.95283
+   A10        1.86184   0.00053  -0.00021   0.00044   0.00023   1.86208
+   A11        1.88137  -0.00060   0.00018  -0.00033  -0.00015   1.88122
+   A12        1.87149   0.00006  -0.00002  -0.00012  -0.00014   1.87135
+    D1       -2.26892  -0.00154  -0.00000   0.00000  -0.00000  -2.26893
+    D2       -0.19015  -0.00067  -0.00030   0.00069   0.00039  -0.18975
+    D3        1.90505  -0.00074  -0.00037  -0.00051  -0.00088   1.90418
+    D4       -0.19015  -0.00067  -0.00030   0.00069   0.00039  -0.18975
+    D5        1.88863   0.00021  -0.00060   0.00139   0.00079   1.88942
+    D6       -2.29936   0.00013  -0.00067   0.00019  -0.00048  -2.29984
+    D7        1.90505  -0.00074  -0.00037  -0.00051  -0.00088   1.90418
+    D8       -2.29936   0.00013  -0.00067   0.00019  -0.00048  -2.29984
+    D9       -0.20415   0.00006  -0.00074  -0.00101  -0.00175  -0.20590
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000250     0.000450     YES
+ RMS     Force            0.000111     0.000300     YES
+ Maximum Displacement     0.001686     0.001800     YES
+ RMS     Displacement     0.000771     0.001200     YES
+ Predicted change in Energy=-9.801558D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0846         -DE/DX =    0.0001              !
+ ! R3    R(1,4)                  1.0852         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0846         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0852         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.5438         -DE/DX =    0.0002              !
+ ! A2    A(2,1,4)              111.4333         -DE/DX =    0.0001              !
+ ! A3    A(2,1,5)              111.8954         -DE/DX =   -0.0003              !
+ ! A4    A(3,1,4)              106.6758         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              107.7946         -DE/DX =   -0.0006              !
+ ! A6    A(4,1,5)              107.2286         -DE/DX =    0.0001              !
+ ! A7    A(1,2,6)              111.5438         -DE/DX =    0.0002              !
+ ! A8    A(1,2,7)              111.4333         -DE/DX =    0.0001              !
+ ! A9    A(1,2,8)              111.8954         -DE/DX =   -0.0003              !
+ ! A10   A(6,2,7)              106.6758         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              107.7946         -DE/DX =   -0.0006              !
+ ! A12   A(7,2,8)              107.2286         -DE/DX =    0.0001              !
+ ! D1    D(3,1,2,6)           -129.9998         -DE/DX =   -0.0015              !
+ ! D2    D(3,1,2,7)            -10.8947         -DE/DX =   -0.0007              !
+ ! D3    D(3,1,2,8)            109.1516         -DE/DX =   -0.0007              !
+ ! D4    D(4,1,2,6)            -10.8947         -DE/DX =   -0.0007              !
+ ! D5    D(4,1,2,7)            108.2104         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)           -131.7434         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)            109.1516         -DE/DX =   -0.0007              !
+ ! D8    D(5,1,2,7)           -131.7434         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)            -11.6971         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01646738 RMS(Int)=  0.02528653
+ Iteration  2 RMS(Cart)=  0.00044675 RMS(Int)=  0.02528271
+ Iteration  3 RMS(Cart)=  0.00001266 RMS(Int)=  0.02528271
+ Iteration  4 RMS(Cart)=  0.00000028 RMS(Int)=  0.02528271
+ Iteration  1 RMS(Cart)=  0.00963177 RMS(Int)=  0.01484872
+ Iteration  2 RMS(Cart)=  0.00564379 RMS(Int)=  0.01654757
+ Iteration  3 RMS(Cart)=  0.00330830 RMS(Int)=  0.01884037
+ Iteration  4 RMS(Cart)=  0.00193961 RMS(Int)=  0.02048770
+ Iteration  5 RMS(Cart)=  0.00113726 RMS(Int)=  0.02153292
+ Iteration  6 RMS(Cart)=  0.00066685 RMS(Int)=  0.02216897
+ Iteration  7 RMS(Cart)=  0.00039102 RMS(Int)=  0.02254919
+ Iteration  8 RMS(Cart)=  0.00022929 RMS(Int)=  0.02277450
+ Iteration  9 RMS(Cart)=  0.00013445 RMS(Int)=  0.02290740
+ Iteration 10 RMS(Cart)=  0.00007884 RMS(Int)=  0.02298560
+ Iteration 11 RMS(Cart)=  0.00004623 RMS(Int)=  0.02303155
+ Iteration 12 RMS(Cart)=  0.00002711 RMS(Int)=  0.02305852
+ Iteration 13 RMS(Cart)=  0.00001590 RMS(Int)=  0.02307435
+ Iteration 14 RMS(Cart)=  0.00000932 RMS(Int)=  0.02308363
+ Iteration 15 RMS(Cart)=  0.00000547 RMS(Int)=  0.02308908
+ Iteration 16 RMS(Cart)=  0.00000321 RMS(Int)=  0.02309227
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.02309414
+ Iteration 18 RMS(Cart)=  0.00000110 RMS(Int)=  0.02309524
+ Iteration 19 RMS(Cart)=  0.00000065 RMS(Int)=  0.02309589
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019940   -0.008646    0.030537
+      2          6           0       -1.519940    0.008646    0.030537
+      3          1           0        0.411851   -0.885938   -0.473393
+      4          1           0        0.392307    0.811430   -0.574673
+      5          1           0        0.456353    0.097993    1.017530
+      6          1           0       -1.911851    0.885938   -0.473393
+      7          1           0       -1.892307   -0.811430   -0.574673
+      8          1           0       -1.956353   -0.097993    1.017530
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539978   0.000000
+     3  H    1.084979   2.187703   0.000000
+     4  H    1.085109   2.160423   1.700499   0.000000
+     5  H    1.084428   2.210854   1.786883   1.745911   0.000000
+     6  H    2.187703   1.084979   2.922180   2.307586   2.907249
+     7  H    2.160423   1.085109   2.307586   2.802344   2.979658
+     8  H    2.210854   1.084428   2.907249   2.979658   2.420654
+                    6          7          8
+     6  H    0.000000
+     7  H    1.700499   0.000000
+     8  H    1.786883   1.745911   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.769989    0.013572
+      2          6           0       -0.000000   -0.769989    0.013572
+      3          1           0        0.872836    1.171726   -0.490358
+      4          1           0       -0.824206    1.133123   -0.591638
+      5          1           0       -0.111533    1.205177    1.000565
+      6          1           0       -0.872836   -1.171726   -0.490358
+      7          1           0        0.824206   -1.133123   -0.591638
+      8          1           0        0.111533   -1.205177    1.000565
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2931412          19.8638383          19.6459437
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2325859417 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.19D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999987   -0.000000   -0.000000   -0.005096 Ang=  -0.58 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2221827924     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000314442    0.008957749   -0.011006982
+      2        6          -0.000314442   -0.008957749   -0.011006982
+      3        1          -0.000285641   -0.004786458    0.008763501
+      4        1           0.001016284    0.003770947    0.002946891
+      5        1          -0.000594348   -0.003835210   -0.000703410
+      6        1           0.000285641    0.004786458    0.008763501
+      7        1          -0.001016284   -0.003770947    0.002946891
+      8        1           0.000594348    0.003835210   -0.000703410
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011006982 RMS     0.005328996
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008652121 RMS     0.002925557
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01321   0.05279   0.05842   0.06022   0.14713
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16049   0.17390
+     Eigenvalues ---    0.34760   0.41085   0.47429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478381000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.94925194D-03 EMin= 1.32112892D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06222553 RMS(Int)=  0.00315680
+ Iteration  2 RMS(Cart)=  0.00290782 RMS(Int)=  0.00062677
+ Iteration  3 RMS(Cart)=  0.00000406 RMS(Int)=  0.00062676
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062676
+ Iteration  1 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000009
+ ClnCor:  largest displacement from symmetrization is 2.13D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91014   0.00040   0.00000   0.00368   0.00368   2.91381
+    R2        2.05031  -0.00030   0.00000  -0.00049  -0.00049   2.04983
+    R3        2.05056   0.00156   0.00000  -0.00102  -0.00102   2.04954
+    R4        2.04927  -0.00126   0.00000   0.00004   0.00004   2.04931
+    R5        2.05031  -0.00030   0.00000  -0.00049  -0.00049   2.04983
+    R6        2.05056   0.00156   0.00000  -0.00102  -0.00102   2.04954
+    R7        2.04927  -0.00126   0.00000   0.00004   0.00004   2.04931
+    A1        1.95010  -0.00030   0.00000   0.00415   0.00292   1.95301
+    A2        1.91203   0.00269   0.00000   0.02960   0.02917   1.94121
+    A3        1.98374  -0.00216   0.00000  -0.02844  -0.02891   1.95483
+    A4        1.80091   0.00399   0.00000   0.05787   0.05675   1.85765
+    A5        1.93572  -0.00306   0.00000  -0.05238  -0.05353   1.88219
+    A6        1.87047  -0.00043   0.00000  -0.00081  -0.00048   1.86999
+    A7        1.95010  -0.00030   0.00000   0.00415   0.00292   1.95301
+    A8        1.91203   0.00269   0.00000   0.02960   0.02917   1.94121
+    A9        1.98374  -0.00216   0.00000  -0.02844  -0.02891   1.95483
+   A10        1.80091   0.00399   0.00000   0.05787   0.05675   1.85765
+   A11        1.93572  -0.00306   0.00000  -0.05238  -0.05353   1.88219
+   A12        1.87047  -0.00043   0.00000  -0.00081  -0.00048   1.86999
+    D1       -2.09440  -0.00865   0.00000   0.00000   0.00000  -2.09440
+    D2       -0.10978  -0.00239   0.00000   0.09014   0.09052  -0.01926
+    D3        1.98187  -0.00245   0.00000   0.09130   0.09092   2.07279
+    D4       -0.10978  -0.00239   0.00000   0.09014   0.09052  -0.01926
+    D5        1.87485   0.00388   0.00000   0.18028   0.18104   2.05589
+    D6       -2.31670   0.00381   0.00000   0.18144   0.18144  -2.13526
+    D7        1.98187  -0.00245   0.00000   0.09130   0.09092   2.07279
+    D8       -2.31670   0.00381   0.00000   0.18144   0.18144  -2.13526
+    D9       -0.22505   0.00375   0.00000   0.18260   0.18183  -0.04322
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003233     0.000450     NO
+ RMS     Force            0.001474     0.000300     NO
+ Maximum Displacement     0.140926     0.001800     NO
+ RMS     Displacement     0.062122     0.001200     NO
+ Predicted change in Energy=-1.746953D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020961    0.001109    0.005068
+      2          6           0       -1.520961   -0.001109    0.005068
+      3          1           0        0.426792   -0.869917   -0.498156
+      4          1           0        0.412327    0.867341   -0.517203
+      5          1           0        0.427237    0.023418    1.010291
+      6          1           0       -1.926792    0.869917   -0.498156
+      7          1           0       -1.912327   -0.867341   -0.517203
+      8          1           0       -1.927237   -0.023418    1.010291
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541924   0.000000
+     3  H    1.084721   2.191302   0.000000
+     4  H    1.084569   2.182791   1.737422   0.000000
+     5  H    1.084449   2.192385   1.753128   1.745183   0.000000
+     6  H    2.191302   1.084721   2.926839   2.339198   2.921203
+     7  H    2.182791   1.084569   2.339198   2.900540   2.932618
+     8  H    2.192385   1.084449   2.921203   2.932618   2.354940
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737422   0.000000
+     8  H    1.753128   1.745183   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770962    0.002252
+      2          6           0       -0.000000   -0.770962    0.002252
+      3          1           0        0.871609    1.175539   -0.500971
+      4          1           0       -0.865667    1.163574   -0.520018
+      5          1           0       -0.021724    1.177270    1.007475
+      6          1           0       -0.871609   -1.175539   -0.500971
+      7          1           0        0.865667   -1.163574   -0.520018
+      8          1           0        0.021724   -1.177270    1.007475
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3138897          19.7290791          19.6874093
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2060733959 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999991    0.000000   -0.000000    0.004287 Ang=   0.49 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239293420     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000276462    0.002459486   -0.001956079
+      2        6           0.000276462   -0.002459486   -0.001956079
+      3        1          -0.000563349   -0.000978530    0.001522473
+      4        1           0.000267978    0.000710248    0.000491311
+      5        1          -0.000152117   -0.000723350   -0.000057705
+      6        1           0.000563349    0.000978530    0.001522473
+      7        1          -0.000267978   -0.000710248    0.000491311
+      8        1           0.000152117    0.000723350   -0.000057705
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002459486 RMS     0.001114746
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001609326 RMS     0.000624362
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.75D-03 DEPred=-1.75D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 4.24D-01 DXNew= 2.0373D+00 1.2734D+00
+ Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 1.27D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01320   0.05593   0.05736   0.05863   0.14706
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16045   0.17357
+     Eigenvalues ---    0.34831   0.41087   0.47329   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478011000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.68751183D-05 EMin= 1.31961249D-02
+ Quartic linear search produced a step of  0.22482.
+ Iteration  1 RMS(Cart)=  0.01406571 RMS(Int)=  0.00023774
+ Iteration  2 RMS(Cart)=  0.00015450 RMS(Int)=  0.00017701
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00017701
+ Iteration  1 RMS(Cart)=  0.00000410 RMS(Int)=  0.00000639
+ Iteration  2 RMS(Cart)=  0.00000241 RMS(Int)=  0.00000712
+ Iteration  3 RMS(Cart)=  0.00000142 RMS(Int)=  0.00000811
+ Iteration  4 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000882
+ ClnCor:  largest displacement from symmetrization is 5.57D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91381  -0.00072   0.00083  -0.00224  -0.00142   2.91240
+    R2        2.04983  -0.00013  -0.00011  -0.00011  -0.00022   2.04961
+    R3        2.04954   0.00043  -0.00023   0.00036   0.00013   2.04967
+    R4        2.04931  -0.00013   0.00001   0.00031   0.00032   2.04963
+    R5        2.04983  -0.00013  -0.00011  -0.00011  -0.00022   2.04961
+    R6        2.04954   0.00043  -0.00023   0.00036   0.00013   2.04967
+    R7        2.04931  -0.00013   0.00001   0.00031   0.00032   2.04963
+    A1        1.95301  -0.00081   0.00066  -0.00544  -0.00513   1.94788
+    A2        1.94121   0.00071   0.00656   0.00213   0.00859   1.94980
+    A3        1.95483  -0.00041  -0.00650   0.00049  -0.00616   1.94867
+    A4        1.85765   0.00091   0.01276   0.00065   0.01314   1.87079
+    A5        1.88219  -0.00028  -0.01204   0.00113  -0.01128   1.87091
+    A6        1.86999  -0.00005  -0.00011   0.00129   0.00127   1.87125
+    A7        1.95301  -0.00081   0.00066  -0.00544  -0.00513   1.94788
+    A8        1.94121   0.00071   0.00656   0.00213   0.00859   1.94980
+    A9        1.95483  -0.00041  -0.00650   0.00049  -0.00616   1.94867
+   A10        1.85765   0.00091   0.01276   0.00065   0.01314   1.87079
+   A11        1.88219  -0.00028  -0.01204   0.00113  -0.01128   1.87091
+   A12        1.86999  -0.00005  -0.00011   0.00129   0.00127   1.87125
+    D1       -2.09440  -0.00161   0.00000   0.00000   0.00001  -2.09439
+    D2       -0.01926  -0.00052   0.02035  -0.00136   0.01909  -0.00016
+    D3        2.07279  -0.00037   0.02044   0.00208   0.02241   2.09520
+    D4       -0.01926  -0.00052   0.02035  -0.00136   0.01909  -0.00016
+    D5        2.05589   0.00056   0.04070  -0.00272   0.03818   2.09407
+    D6       -2.13526   0.00071   0.04079   0.00073   0.04150  -2.09376
+    D7        2.07279  -0.00037   0.02044   0.00208   0.02241   2.09520
+    D8       -2.13526   0.00071   0.04079   0.00073   0.04150  -2.09376
+    D9       -0.04322   0.00086   0.04088   0.00417   0.04482   0.00160
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000810     0.000450     NO
+ RMS     Force            0.000415     0.000300     NO
+ Maximum Displacement     0.031084     0.001800     NO
+ RMS     Displacement     0.014058     0.001200     NO
+ Predicted change in Energy=-6.948047D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020570    0.005118    0.000021
+      2          6           0       -1.520570   -0.005118    0.000021
+      3          1           0        0.425728   -0.865512   -0.504183
+      4          1           0        0.416076    0.880343   -0.503955
+      5          1           0        0.420733    0.006969    1.008118
+      6          1           0       -1.925728    0.865512   -0.504183
+      7          1           0       -1.916076   -0.880343   -0.503955
+      8          1           0       -1.920733   -0.006969    1.008118
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541174   0.000000
+     3  H    1.084606   2.186910   0.000000
+     4  H    1.084636   2.188294   1.745882   0.000000
+     5  H    1.084617   2.187478   1.745939   1.746187   0.000000
+     6  H    2.186910   1.084606   2.919894   2.341851   2.920621
+     7  H    2.188294   1.084636   2.341851   2.922149   2.921363
+     8  H    2.187478   1.084617   2.920621   2.921363   2.341506
+                    6          7          8
+     6  H    0.000000
+     7  H    1.745882   0.000000
+     8  H    1.745939   1.746187   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770587    0.000009
+      2          6           0       -0.000000   -0.770587    0.000009
+      3          1           0        0.873301    1.169953   -0.504195
+      4          1           0       -0.872579    1.171898   -0.503966
+      5          1           0        0.000806    1.170753    1.008106
+      6          1           0       -0.873301   -1.169953   -0.504195
+      7          1           0        0.872579   -1.171898   -0.503966
+      8          1           0       -0.000806   -1.170753    1.008106
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2455746          19.7311796          19.7305227
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2169485413 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.000000    0.000000    0.001761 Ang=   0.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239963440     A.U. after    9 cycles
+            NFock=  9  Conv=0.11D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000070025   -0.000286662   -0.000021422
+      2        6           0.000070025    0.000286662   -0.000021422
+      3        1           0.000097819   -0.000003410    0.000003058
+      4        1          -0.000093332    0.000025692    0.000022883
+      5        1           0.000023928    0.000023853   -0.000004519
+      6        1          -0.000097819    0.000003410    0.000003058
+      7        1           0.000093332   -0.000025692    0.000022883
+      8        1          -0.000023928   -0.000023853   -0.000004519
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000286662 RMS     0.000094949
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000166536 RMS     0.000069599
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.70D-05 DEPred=-6.95D-05 R= 9.64D-01
+ TightC=F SS=  1.41D+00  RLast= 9.76D-02 DXNew= 2.1416D+00 2.9280D-01
+ Trust test= 9.64D-01 RLast= 9.76D-02 DXMaxT set to 1.27D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01321   0.05668   0.05680   0.05870   0.14698
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16063   0.17883
+     Eigenvalues ---    0.34789   0.41087   0.47335   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.01992845D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98403    0.01597
+ Iteration  1 RMS(Cart)=  0.00052067 RMS(Int)=  0.00000063
+ Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000059
+ Iteration  1 RMS(Cart)=  0.00000045 RMS(Int)=  0.00000070
+ ClnCor:  largest displacement from symmetrization is 2.00D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91240  -0.00004   0.00002  -0.00021  -0.00019   2.91221
+    R2        2.04961   0.00004   0.00000   0.00007   0.00007   2.04968
+    R3        2.04967  -0.00002  -0.00000  -0.00002  -0.00002   2.04964
+    R4        2.04963   0.00000  -0.00001   0.00002   0.00001   2.04964
+    R5        2.04961   0.00004   0.00000   0.00007   0.00007   2.04968
+    R6        2.04967  -0.00002  -0.00000  -0.00002  -0.00002   2.04964
+    R7        2.04963   0.00000  -0.00001   0.00002   0.00001   2.04964
+    A1        1.94788   0.00016   0.00008   0.00095   0.00104   1.94892
+    A2        1.94980  -0.00017  -0.00014  -0.00092  -0.00106   1.94874
+    A3        1.94867   0.00003   0.00010   0.00005   0.00015   1.94882
+    A4        1.87079   0.00001  -0.00021   0.00038   0.00017   1.87096
+    A5        1.87091  -0.00006   0.00018  -0.00022  -0.00004   1.87087
+    A6        1.87125   0.00002  -0.00002  -0.00025  -0.00027   1.87099
+    A7        1.94788   0.00016   0.00008   0.00095   0.00104   1.94892
+    A8        1.94980  -0.00017  -0.00014  -0.00092  -0.00106   1.94874
+    A9        1.94867   0.00003   0.00010   0.00005   0.00015   1.94882
+   A10        1.87079   0.00001  -0.00021   0.00038   0.00017   1.87096
+   A11        1.87091  -0.00006   0.00018  -0.00022  -0.00004   1.87087
+   A12        1.87125   0.00002  -0.00002  -0.00025  -0.00027   1.87099
+    D1       -2.09439   0.00003  -0.00000   0.00000  -0.00000  -2.09439
+    D2       -0.00016   0.00004  -0.00031   0.00051   0.00020   0.00004
+    D3        2.09520  -0.00002  -0.00036  -0.00041  -0.00077   2.09443
+    D4       -0.00016   0.00004  -0.00031   0.00051   0.00020   0.00004
+    D5        2.09407   0.00005  -0.00061   0.00101   0.00040   2.09447
+    D6       -2.09376  -0.00001  -0.00066   0.00010  -0.00056  -2.09432
+    D7        2.09520  -0.00002  -0.00036  -0.00041  -0.00077   2.09443
+    D8       -2.09376  -0.00001  -0.00066   0.00010  -0.00056  -2.09432
+    D9        0.00160  -0.00008  -0.00072  -0.00082  -0.00153   0.00007
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000161     0.000450     YES
+ RMS     Force            0.000070     0.000300     YES
+ Maximum Displacement     0.001141     0.001800     YES
+ RMS     Displacement     0.000521     0.001200     YES
+ Predicted change in Energy=-4.509615D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5412         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0846         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0846         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0846         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0846         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6054         -DE/DX =    0.0002              !
+ ! A2    A(2,1,4)              111.7153         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              111.6507         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.1886         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.1951         -DE/DX =   -0.0001              !
+ ! A6    A(4,1,5)              107.215          -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6054         -DE/DX =    0.0002              !
+ ! A8    A(1,2,7)              111.7153         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              111.6507         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.1886         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.1951         -DE/DX =   -0.0001              !
+ ! A12   A(7,2,8)              107.215          -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -119.9997         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)             -0.0093         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)            120.046          -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)             -0.0093         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)            119.9811         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)           -119.9636         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)            120.046          -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)           -119.9636         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)              0.0917         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01622221 RMS(Int)=  0.02528519
+ Iteration  2 RMS(Cart)=  0.00046194 RMS(Int)=  0.02528133
+ Iteration  3 RMS(Cart)=  0.00001261 RMS(Int)=  0.02528133
+ Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.02528133
+ Iteration  1 RMS(Cart)=  0.00947792 RMS(Int)=  0.01484858
+ Iteration  2 RMS(Cart)=  0.00555084 RMS(Int)=  0.01654752
+ Iteration  3 RMS(Cart)=  0.00325332 RMS(Int)=  0.01884060
+ Iteration  4 RMS(Cart)=  0.00190747 RMS(Int)=  0.02048850
+ Iteration  5 RMS(Cart)=  0.00111860 RMS(Int)=  0.02153438
+ Iteration  6 RMS(Cart)=  0.00065606 RMS(Int)=  0.02217103
+ Iteration  7 RMS(Cart)=  0.00038480 RMS(Int)=  0.02255172
+ Iteration  8 RMS(Cart)=  0.00022571 RMS(Int)=  0.02277739
+ Iteration  9 RMS(Cart)=  0.00013239 RMS(Int)=  0.02291055
+ Iteration 10 RMS(Cart)=  0.00007766 RMS(Int)=  0.02298892
+ Iteration 11 RMS(Cart)=  0.00004555 RMS(Int)=  0.02303499
+ Iteration 12 RMS(Cart)=  0.00002672 RMS(Int)=  0.02306204
+ Iteration 13 RMS(Cart)=  0.00001567 RMS(Int)=  0.02307792
+ Iteration 14 RMS(Cart)=  0.00000919 RMS(Int)=  0.02308724
+ Iteration 15 RMS(Cart)=  0.00000539 RMS(Int)=  0.02309270
+ Iteration 16 RMS(Cart)=  0.00000316 RMS(Int)=  0.02309591
+ Iteration 17 RMS(Cart)=  0.00000186 RMS(Int)=  0.02309779
+ Iteration 18 RMS(Cart)=  0.00000109 RMS(Int)=  0.02309889
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02309954
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020504   -0.008155    0.024899
+      2          6           0       -1.520504    0.008155    0.024899
+      3          1           0        0.413587   -0.837893   -0.553141
+      4          1           0        0.398238    0.867513   -0.491798
+      5          1           0        0.451995   -0.003492    1.020039
+      6          1           0       -1.913587    0.837893   -0.553141
+      7          1           0       -1.898238   -0.867513   -0.491798
+      8          1           0       -1.951995    0.003492    1.020039
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541095   0.000000
+     3  H    1.084947   2.188753   0.000000
+     4  H    1.084644   2.164958   1.706578   0.000000
+     5  H    1.084670   2.209342   1.781179   1.745620   0.000000
+     6  H    2.188753   1.084947   2.867752   2.312829   2.962905
+     7  H    2.164958   1.084644   2.312829   2.878214   2.925027
+     8  H    2.209342   1.084670   2.962905   2.925027   2.404001
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706578   0.000000
+     8  H    1.781179   1.745620   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770547    0.011066
+      2          6           0       -0.000000   -0.770547    0.011066
+      3          1           0        0.825531    1.172390   -0.566974
+      4          1           0       -0.879617    1.138992   -0.505631
+      5          1           0       -0.009229    1.201965    1.006206
+      6          1           0       -0.825531   -1.172390   -0.566974
+      7          1           0        0.879617   -1.138992   -0.505631
+      8          1           0        0.009229   -1.201965    1.006206
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3178006          19.8337926          19.6232374
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2179129064 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.21D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999983   -0.000000   -0.000000   -0.005824 Ang=  -0.67 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2224918846     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000111089    0.009236080   -0.008827818
+      2        6          -0.000111089   -0.009236080   -0.008827818
+      3        1          -0.000475289   -0.004420781    0.006602756
+      4        1           0.001143966    0.003472625    0.003303802
+      5        1          -0.000746325   -0.003799954   -0.001078740
+      6        1           0.000475289    0.004420781    0.006602756
+      7        1          -0.001143966   -0.003472625    0.003303802
+      8        1           0.000746325    0.003799954   -0.001078740
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009236080 RMS     0.004717491
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007132857 RMS     0.002573433
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01325   0.05330   0.05879   0.05973   0.14717
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16065   0.17857
+     Eigenvalues ---    0.34789   0.41087   0.47335   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.02385348D-03 EMin= 1.32459670D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06219402 RMS(Int)=  0.00316235
+ Iteration  2 RMS(Cart)=  0.00295223 RMS(Int)=  0.00063859
+ Iteration  3 RMS(Cart)=  0.00000475 RMS(Int)=  0.00063858
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063858
+ Iteration  1 RMS(Cart)=  0.00000859 RMS(Int)=  0.00001361
+ Iteration  2 RMS(Cart)=  0.00000505 RMS(Int)=  0.00001517
+ Iteration  3 RMS(Cart)=  0.00000296 RMS(Int)=  0.00001727
+ Iteration  4 RMS(Cart)=  0.00000174 RMS(Int)=  0.00001879
+ Iteration  5 RMS(Cart)=  0.00000102 RMS(Int)=  0.00001975
+ Iteration  6 RMS(Cart)=  0.00000060 RMS(Int)=  0.00002033
+ ClnCor:  largest displacement from symmetrization is 1.73D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91225  -0.00001   0.00000   0.00019   0.00019   2.91243
+    R2        2.05025  -0.00031   0.00000  -0.00035  -0.00035   2.04990
+    R3        2.04968   0.00163   0.00000  -0.00008  -0.00008   2.04960
+    R4        2.04973  -0.00130   0.00000  -0.00022  -0.00022   2.04951
+    R5        2.05025  -0.00031   0.00000  -0.00035  -0.00035   2.04990
+    R6        2.04968   0.00163   0.00000  -0.00008  -0.00008   2.04960
+    R7        2.04973  -0.00130   0.00000  -0.00022  -0.00022   2.04951
+    A1        1.95021  -0.00055   0.00000   0.00132   0.00007   1.95029
+    A2        1.91739   0.00266   0.00000   0.02978   0.02940   1.94679
+    A3        1.97985  -0.00208   0.00000  -0.02870  -0.02922   1.95063
+    A4        1.81053   0.00340   0.00000   0.05854   0.05751   1.86804
+    A5        1.92620  -0.00244   0.00000  -0.05233  -0.05361   1.87258
+    A6        1.87030  -0.00042   0.00000   0.00025   0.00058   1.87087
+    A7        1.95021  -0.00055   0.00000   0.00132   0.00007   1.95029
+    A8        1.91739   0.00266   0.00000   0.02978   0.02940   1.94679
+    A9        1.97985  -0.00208   0.00000  -0.02870  -0.02922   1.95063
+   A10        1.81053   0.00340   0.00000   0.05854   0.05751   1.86804
+   A11        1.92620  -0.00244   0.00000  -0.05233  -0.05361   1.87258
+   A12        1.87030  -0.00042   0.00000   0.00025   0.00058   1.87087
+    D1       -1.91987  -0.00713   0.00000   0.00000   0.00001  -1.91986
+    D2        0.07975  -0.00169   0.00000   0.09032   0.09069   0.17044
+    D3        2.17239  -0.00173   0.00000   0.09260   0.09220   2.26458
+    D4        0.07975  -0.00169   0.00000   0.09032   0.09069   0.17044
+    D5        2.07937   0.00376   0.00000   0.18063   0.18137   2.26074
+    D6       -2.11118   0.00372   0.00000   0.18292   0.18288  -1.92831
+    D7        2.17239  -0.00173   0.00000   0.09260   0.09220   2.26458
+    D8       -2.11118   0.00372   0.00000   0.18292   0.18288  -1.92831
+    D9       -0.01855   0.00368   0.00000   0.18520   0.18438   0.16583
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003204     0.000450     NO
+ RMS     Force            0.001520     0.000300     NO
+ Maximum Displacement     0.138909     0.001800     NO
+ RMS     Displacement     0.062096     0.001200     NO
+ Predicted change in Energy=-1.793099D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020585    0.004220    0.001056
+      2          6           0       -1.520585   -0.004220    0.001056
+      3          1           0        0.426944   -0.818929   -0.576871
+      4          1           0        0.413840    0.918950   -0.429038
+      5          1           0        0.423149   -0.077000    1.004853
+      6          1           0       -1.926944    0.818929   -0.576871
+      7          1           0       -1.913840   -0.918950   -0.429038
+      8          1           0       -1.923149    0.077000    1.004853
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541193   0.000000
+     3  H    1.084760   2.188749   0.000000
+     4  H    1.084602   2.186143   1.744205   0.000000
+     5  H    1.084556   2.188836   1.747090   1.745865   0.000000
+     6  H    2.188749   1.084760   2.867642   2.347579   2.971107
+     7  H    2.186143   1.084602   2.347579   2.965800   2.868177
+     8  H    2.188836   1.084556   2.971107   2.868177   2.351346
+                    6          7          8
+     6  H    0.000000
+     7  H    1.744205   0.000000
+     8  H    1.747090   1.745865   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770596    0.000469
+      2          6           0       -0.000000   -0.770596    0.000469
+      3          1           0        0.825363    1.172442   -0.577458
+      4          1           0       -0.912563    1.168855   -0.429625
+      5          1           0        0.083423    1.172710    1.004266
+      6          1           0       -0.825363   -1.172442   -0.577458
+      7          1           0        0.912563   -1.168855   -0.429625
+      8          1           0       -0.083423   -1.172710    1.004266
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2720899          19.7306097          19.7218655
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2145403040 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999985   -0.000000    0.000000    0.005435 Ang=   0.62 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242797050     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000308067    0.000616830   -0.000451637
+      2        6           0.000308067   -0.000616830   -0.000451637
+      3        1          -0.000322917    0.000091094   -0.000254764
+      4        1           0.000028807    0.000472940    0.000642838
+      5        1          -0.000172407   -0.000707553    0.000063564
+      6        1           0.000322917   -0.000091094   -0.000254764
+      7        1          -0.000028807   -0.000472940    0.000642838
+      8        1           0.000172407    0.000707553    0.000063564
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000707553 RMS     0.000411195
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000771981 RMS     0.000324411
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.79D-03 DEPred=-1.79D-03 R= 9.97D-01
+ TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 2.1416D+00 1.2835D+00
+ Trust test= 9.97D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01340   0.05653   0.05687   0.05881   0.14704
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16054   0.17818
+     Eigenvalues ---    0.34817   0.41088   0.47313   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478191000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.68104890D-06 EMin= 1.33969903D-02
+ Quartic linear search produced a step of  0.21350.
+ Iteration  1 RMS(Cart)=  0.01334594 RMS(Int)=  0.00022085
+ Iteration  2 RMS(Cart)=  0.00013674 RMS(Int)=  0.00016753
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016753
+ Iteration  1 RMS(Cart)=  0.00000438 RMS(Int)=  0.00000694
+ Iteration  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00000774
+ Iteration  3 RMS(Cart)=  0.00000151 RMS(Int)=  0.00000881
+ Iteration  4 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000958
+ ClnCor:  largest displacement from symmetrization is 6.64D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91243  -0.00077   0.00004  -0.00220  -0.00216   2.91028
+    R2        2.04990  -0.00005  -0.00008   0.00005  -0.00002   2.04988
+    R3        2.04960   0.00015  -0.00002  -0.00032  -0.00034   2.04926
+    R4        2.04951   0.00005  -0.00005   0.00074   0.00070   2.05021
+    R5        2.04990  -0.00005  -0.00008   0.00005  -0.00002   2.04988
+    R6        2.04960   0.00015  -0.00002  -0.00032  -0.00034   2.04926
+    R7        2.04951   0.00005  -0.00005   0.00074   0.00070   2.05021
+    A1        1.95029  -0.00041   0.00002  -0.00184  -0.00215   1.94814
+    A2        1.94679   0.00016   0.00628  -0.00024   0.00595   1.95273
+    A3        1.95063  -0.00029  -0.00624  -0.00077  -0.00715   1.94347
+    A4        1.86804   0.00031   0.01228   0.00088   0.01291   1.88095
+    A5        1.87258   0.00017  -0.01145   0.00091  -0.01089   1.86169
+    A6        1.87087   0.00009   0.00012   0.00128   0.00149   1.87236
+    A7        1.95029  -0.00041   0.00002  -0.00184  -0.00215   1.94814
+    A8        1.94679   0.00016   0.00628  -0.00024   0.00595   1.95273
+    A9        1.95063  -0.00029  -0.00624  -0.00077  -0.00715   1.94347
+   A10        1.86804   0.00031   0.01228   0.00088   0.01291   1.88095
+   A11        1.87258   0.00017  -0.01145   0.00091  -0.01089   1.86169
+   A12        1.87087   0.00009   0.00012   0.00128   0.00149   1.87236
+    D1       -1.91986   0.00004   0.00000   0.00000   0.00000  -1.91986
+    D2        0.17044   0.00027   0.01936  -0.00029   0.01916   0.18960
+    D3        2.26458   0.00030   0.01968   0.00065   0.02022   2.28480
+    D4        0.17044   0.00027   0.01936  -0.00029   0.01916   0.18960
+    D5        2.26074   0.00051   0.03872  -0.00058   0.03833   2.29906
+    D6       -1.92831   0.00053   0.03904   0.00035   0.03938  -1.88893
+    D7        2.26458   0.00030   0.01968   0.00065   0.02022   2.28480
+    D8       -1.92831   0.00053   0.03904   0.00035   0.03938  -1.88893
+    D9        0.16583   0.00056   0.03937   0.00129   0.04044   0.20627
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000772     0.000450     NO
+ RMS     Force            0.000330     0.000300     NO
+ Maximum Displacement     0.029806     0.001800     NO
+ RMS     Displacement     0.013346     0.001200     NO
+ Predicted change in Energy=-6.131115D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019990    0.007436   -0.003795
+      2          6           0       -1.519990   -0.007436   -0.003795
+      3          1           0        0.427622   -0.814724   -0.582212
+      4          1           0        0.415288    0.929603   -0.415280
+      5          1           0        0.416008   -0.092773    1.001287
+      6          1           0       -1.927622    0.814724   -0.582212
+      7          1           0       -1.915288   -0.929603   -0.415280
+      8          1           0       -1.916008    0.092773    1.001287
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540052   0.000000
+     3  H    1.084748   2.186200   0.000000
+     4  H    1.084422   2.189215   1.752341   0.000000
+     5  H    1.084925   2.183017   1.740350   1.746973   0.000000
+     6  H    2.186200   1.084748   2.863962   2.351657   2.970458
+     7  H    2.189215   1.084422   2.351657   2.981314   2.853399
+     8  H    2.183017   1.084925   2.970458   2.853399   2.339386
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752341   0.000000
+     8  H    1.740350   1.746973   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770026   -0.001687
+      2          6           0       -0.000000   -0.770026   -0.001687
+      3          1           0        0.826059    1.169699   -0.580103
+      4          1           0       -0.918306    1.174211   -0.413172
+      5          1           0        0.104029    1.165058    1.003395
+      6          1           0       -0.826059   -1.169699   -0.580103
+      7          1           0        0.918306   -1.174211   -0.413172
+      8          1           0       -0.104029   -1.165058    1.003395
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1913633          19.7759140          19.7410153
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2305902677 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.000000   -0.000000    0.001416 Ang=   0.16 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243396104     A.U. after    8 cycles
+            NFock=  8  Conv=0.10D-07     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000064067   -0.001875292    0.001518702
+      2        6           0.000064067    0.001875292    0.001518702
+      3        1           0.000046342    0.001149863   -0.001630164
+      4        1          -0.000047646   -0.000027619    0.000060459
+      5        1           0.000054917    0.000029518    0.000051004
+      6        1          -0.000046342   -0.001149863   -0.001630164
+      7        1           0.000047646    0.000027619    0.000060459
+      8        1          -0.000054917   -0.000029518    0.000051004
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001875292 RMS     0.000904720
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001583605 RMS     0.000468350
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.99D-05 DEPred=-6.13D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 9.23D-02 DXNew= 2.1585D+00 2.7693D-01
+ Trust test= 9.77D-01 RLast= 9.23D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01359   0.05630   0.05731   0.05887   0.14713
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16075   0.17956
+     Eigenvalues ---    0.34808   0.41089   0.47360   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478351000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.72671663D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99676    0.00324
+ Iteration  1 RMS(Cart)=  0.00029048 RMS(Int)=  0.00000026
+ Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000025
+ Iteration  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 3.93D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91028  -0.00002   0.00001  -0.00016  -0.00015   2.91013
+    R2        2.04988   0.00002   0.00000   0.00003   0.00003   2.04991
+    R3        2.04926  -0.00006   0.00000  -0.00012  -0.00012   2.04915
+    R4        2.05021   0.00006  -0.00000   0.00015   0.00015   2.05036
+    R5        2.04988   0.00002   0.00000   0.00003   0.00003   2.04991
+    R6        2.04926  -0.00006   0.00000  -0.00012  -0.00012   2.04915
+    R7        2.05021   0.00006  -0.00000   0.00015   0.00015   2.05036
+    A1        1.94814   0.00009   0.00001   0.00064   0.00065   1.94878
+    A2        1.95273  -0.00035  -0.00002  -0.00040  -0.00042   1.95231
+    A3        1.94347   0.00032   0.00002   0.00012   0.00015   1.94362
+    A4        1.88095  -0.00052  -0.00004   0.00018   0.00014   1.88110
+    A5        1.86169   0.00049   0.00004  -0.00010  -0.00007   1.86162
+    A6        1.87236  -0.00002  -0.00000  -0.00047  -0.00047   1.87189
+    A7        1.94814   0.00009   0.00001   0.00064   0.00065   1.94878
+    A8        1.95273  -0.00035  -0.00002  -0.00040  -0.00042   1.95231
+    A9        1.94347   0.00032   0.00002   0.00012   0.00015   1.94362
+   A10        1.88095  -0.00052  -0.00004   0.00018   0.00014   1.88110
+   A11        1.86169   0.00049   0.00004  -0.00010  -0.00007   1.86162
+   A12        1.87236  -0.00002  -0.00000  -0.00047  -0.00047   1.87189
+    D1       -1.91986   0.00158  -0.00000   0.00000  -0.00000  -1.91986
+    D2        0.18960   0.00074  -0.00006   0.00041   0.00034   0.18995
+    D3        2.28480   0.00069  -0.00007  -0.00038  -0.00045   2.28435
+    D4        0.18960   0.00074  -0.00006   0.00041   0.00034   0.18995
+    D5        2.29906  -0.00011  -0.00012   0.00081   0.00069   2.29975
+    D6       -1.88893  -0.00016  -0.00013   0.00003  -0.00010  -1.88903
+    D7        2.28480   0.00069  -0.00007  -0.00038  -0.00045   2.28435
+    D8       -1.88893  -0.00016  -0.00013   0.00003  -0.00010  -1.88903
+    D9        0.20627  -0.00020  -0.00013  -0.00076  -0.00089   0.20538
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000092     0.000450     YES
+ RMS     Force            0.000046     0.000300     YES
+ Maximum Displacement     0.000670     0.001800     YES
+ RMS     Displacement     0.000291     0.001200     YES
+ Predicted change in Energy=-1.760429D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5401         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0844         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0849         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0849         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.6199         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.8834         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              111.3528         -DE/DX =    0.0003              !
+ ! A4    A(3,1,4)              107.7707         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              106.6671         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.2783         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6199         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.8834         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              111.3528         -DE/DX =    0.0003              !
+ ! A10   A(6,2,7)              107.7707         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              106.6671         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.2783         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -109.9997         -DE/DX =    0.0016              !
+ ! D2    D(3,1,2,7)             10.8634         -DE/DX =    0.0007              !
+ ! D3    D(3,1,2,8)            130.9094         -DE/DX =    0.0007              !
+ ! D4    D(4,1,2,6)             10.8634         -DE/DX =    0.0007              !
+ ! D5    D(4,1,2,7)            131.7265         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)           -108.2275         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)            130.9094         -DE/DX =    0.0007              !
+ ! D8    D(5,1,2,7)           -108.2275         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)             11.8185         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01594904 RMS(Int)=  0.02528892
+ Iteration  2 RMS(Cart)=  0.00047950 RMS(Int)=  0.02528500
+ Iteration  3 RMS(Cart)=  0.00001257 RMS(Int)=  0.02528500
+ Iteration  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.02528500
+ Iteration  1 RMS(Cart)=  0.00931185 RMS(Int)=  0.01485715
+ Iteration  2 RMS(Cart)=  0.00545312 RMS(Int)=  0.01655685
+ Iteration  3 RMS(Cart)=  0.00319686 RMS(Int)=  0.01885225
+ Iteration  4 RMS(Cart)=  0.00187521 RMS(Int)=  0.02050298
+ Iteration  5 RMS(Cart)=  0.00110030 RMS(Int)=  0.02155139
+ Iteration  6 RMS(Cart)=  0.00064572 RMS(Int)=  0.02219004
+ Iteration  7 RMS(Cart)=  0.00037899 RMS(Int)=  0.02257220
+ Iteration  8 RMS(Cart)=  0.00022245 RMS(Int)=  0.02279890
+ Iteration  9 RMS(Cart)=  0.00013057 RMS(Int)=  0.02293277
+ Iteration 10 RMS(Cart)=  0.00007664 RMS(Int)=  0.02301162
+ Iteration 11 RMS(Cart)=  0.00004499 RMS(Int)=  0.02305799
+ Iteration 12 RMS(Cart)=  0.00002641 RMS(Int)=  0.02308524
+ Iteration 13 RMS(Cart)=  0.00001550 RMS(Int)=  0.02310125
+ Iteration 14 RMS(Cart)=  0.00000910 RMS(Int)=  0.02311065
+ Iteration 15 RMS(Cart)=  0.00000534 RMS(Int)=  0.02311617
+ Iteration 16 RMS(Cart)=  0.00000314 RMS(Int)=  0.02311941
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02312131
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02312243
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02312309
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019963   -0.007365    0.019515
+      2          6           0       -1.519963    0.007365    0.019515
+      3          1           0        0.413949   -0.783412   -0.628471
+      4          1           0        0.400833    0.915420   -0.403897
+      5          1           0        0.445539   -0.104750    1.012854
+      6          1           0       -1.913949    0.783412   -0.628471
+      7          1           0       -1.900833   -0.915420   -0.403897
+      8          1           0       -1.945539    0.104750    1.012854
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539997   0.000000
+     3  H    1.085062   2.187517   0.000000
+     4  H    1.084376   2.166403   1.713661   0.000000
+     5  H    1.085044   2.205106   1.776380   1.746404   0.000000
+     6  H    2.187517   1.085062   2.806073   2.329394   3.008316
+     7  H    2.166403   1.084376   2.329394   2.941027   2.858291
+     8  H    2.205106   1.085044   3.008316   2.858291   2.400239
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713661   0.000000
+     8  H    1.776380   1.746404   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.769981    0.008673    0.005178
+      2          6           0       -0.769981    0.008673   -0.005178
+      3          1           0        1.166169   -0.639313    0.780104
+      4          1           0        1.148229   -0.414739   -0.918684
+      5          1           0        1.195832    1.002012    0.101355
+      6          1           0       -1.166169   -0.639313   -0.780104
+      7          1           0       -1.148229   -0.414739    0.918684
+      8          1           0       -1.195832    1.002012   -0.101355
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2447618          19.8505816          19.6600625
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2297875603 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.501567    0.501567    0.498428    0.498428 Ang= 119.79 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656811.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2234862705     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000087090    0.009047041   -0.006720807
+      2        6           0.000087090   -0.009047041   -0.006720812
+      3        1          -0.000668649   -0.003755138    0.004615617
+      4        1           0.001244851    0.003093178    0.003555896
+      5        1          -0.000857599   -0.003681157   -0.001450703
+      6        1           0.000668647    0.003755139    0.004615615
+      7        1          -0.001244852   -0.003093181    0.003555894
+      8        1           0.000857603    0.003681157   -0.001450701
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009047041 RMS     0.004113298
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005620908 RMS     0.002249762
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01358   0.05391   0.05894   0.05936   0.14740
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16076   0.17931
+     Eigenvalues ---    0.34818   0.41090   0.47360   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478351000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.96777244D-03 EMin= 1.35780741D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06052075 RMS(Int)=  0.00301218
+ Iteration  2 RMS(Cart)=  0.00283610 RMS(Int)=  0.00062360
+ Iteration  3 RMS(Cart)=  0.00000480 RMS(Int)=  0.00062358
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062358
+ Iteration  1 RMS(Cart)=  0.00001371 RMS(Int)=  0.00002213
+ Iteration  2 RMS(Cart)=  0.00000806 RMS(Int)=  0.00002467
+ Iteration  3 RMS(Cart)=  0.00000474 RMS(Int)=  0.00002809
+ Iteration  4 RMS(Cart)=  0.00000279 RMS(Int)=  0.00003055
+ Iteration  5 RMS(Cart)=  0.00000164 RMS(Int)=  0.00003212
+ Iteration  6 RMS(Cart)=  0.00000096 RMS(Int)=  0.00003308
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91017  -0.00041   0.00000  -0.00307  -0.00307   2.90710
+    R2        2.05047  -0.00031   0.00000  -0.00023  -0.00023   2.05024
+    R3        2.04917   0.00168   0.00000  -0.00011  -0.00011   2.04907
+    R4        2.05044  -0.00133   0.00000   0.00042   0.00042   2.05086
+    R5        2.05047  -0.00031   0.00000  -0.00023  -0.00023   2.05024
+    R6        2.04917   0.00168   0.00000  -0.00011  -0.00011   2.04907
+    R7        2.05044  -0.00133   0.00000   0.00042   0.00042   2.05086
+    A1        1.94972  -0.00085   0.00000  -0.00076  -0.00197   1.94775
+    A2        1.92099   0.00259   0.00000   0.02965   0.02931   1.95030
+    A3        1.97475  -0.00193   0.00000  -0.02887  -0.02940   1.94535
+    A4        1.82132   0.00284   0.00000   0.05740   0.05647   1.87779
+    A5        1.91783  -0.00181   0.00000  -0.05073  -0.05205   1.86578
+    A6        1.87138  -0.00040   0.00000   0.00082   0.00114   1.87252
+    A7        1.94972  -0.00085   0.00000  -0.00076  -0.00197   1.94775
+    A8        1.92099   0.00259   0.00000   0.02965   0.02931   1.95030
+    A9        1.97475  -0.00193   0.00000  -0.02887  -0.02940   1.94535
+   A10        1.82132   0.00284   0.00000   0.05740   0.05647   1.87779
+   A11        1.91783  -0.00181   0.00000  -0.05073  -0.05205   1.86578
+   A12        1.87138  -0.00040   0.00000   0.00082   0.00114   1.87252
+    D1       -1.74533  -0.00562   0.00000   0.00000   0.00001  -1.74532
+    D2        0.26942  -0.00104   0.00000   0.08834   0.08869   0.35811
+    D3        2.36259  -0.00102   0.00000   0.09097   0.09056   2.45315
+    D4        0.26942  -0.00104   0.00000   0.08834   0.08869   0.35811
+    D5        2.28418   0.00355   0.00000   0.17667   0.17736   2.46154
+    D6       -1.90584   0.00357   0.00000   0.17930   0.17924  -1.72660
+    D7        2.36259  -0.00102   0.00000   0.09097   0.09056   2.45315
+    D8       -1.90584   0.00357   0.00000   0.17930   0.17924  -1.72660
+    D9        0.18732   0.00359   0.00000   0.18193   0.18111   0.36844
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003101     0.000450     NO
+ RMS     Force            0.001554     0.000300     NO
+ Maximum Displacement     0.131588     0.001800     NO
+ RMS     Displacement     0.060434     0.001200     NO
+ Predicted change in Energy=-1.745850D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019155    0.007006   -0.002152
+      2          6           0       -1.519155   -0.007006   -0.002152
+      3          1           0        0.425532   -0.762083   -0.650578
+      4          1           0        0.412190    0.960128   -0.338054
+      5          1           0        0.417877   -0.174384    0.990784
+      6          1           0       -1.925532    0.762083   -0.650578
+      7          1           0       -1.912190   -0.960128   -0.338054
+      8          1           0       -1.917877    0.174384    0.990784
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.538373   0.000000
+     3  H    1.084940   2.184583   0.000000
+     4  H    1.084319   2.185925   1.750388   0.000000
+     5  H    1.085267   2.183124   1.743421   1.747272   0.000000
+     6  H    2.184583   1.084940   2.801890   2.366820   3.010416
+     7  H    2.185925   1.084319   2.366820   3.014983   2.795070
+     8  H    2.183124   1.085267   3.010416   2.795070   2.361650
+                    6          7          8
+     6  H    0.000000
+     7  H    1.750388   0.000000
+     8  H    1.743421   1.747272   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.769187   -0.000957
+      2          6           0       -0.000000   -0.769187   -0.000957
+      3          1           0        0.772758    1.168542   -0.649382
+      4          1           0       -0.949503    1.170887   -0.336858
+      5          1           0        0.185014    1.166241    0.991979
+      6          1           0       -0.772758   -1.168542   -0.649382
+      7          1           0        0.949503   -1.170887   -0.336858
+      8          1           0       -0.185014   -1.166241    0.991979
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1481805          19.8040075          19.7825488
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2477416951 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.501478   -0.501478   -0.498518   -0.498518 Ang=-119.80 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252123950     A.U. after    9 cycles
+            NFock=  9  Conv=0.41D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000217108   -0.001505214    0.001070514
+      2        6           0.000217108    0.001505214    0.001070514
+      3        1          -0.000168400    0.001163028   -0.001486052
+      4        1          -0.000098073    0.000512320    0.000560065
+      5        1          -0.000244138   -0.000624741   -0.000144527
+      6        1           0.000168400   -0.001163028   -0.001486052
+      7        1           0.000098073   -0.000512320    0.000560065
+      8        1           0.000244138    0.000624741   -0.000144527
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001505214 RMS     0.000821822
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001374135 RMS     0.000497524
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.73D-03 DEPred=-1.75D-03 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 4.19D-01 DXNew= 2.1585D+00 1.2582D+00
+ Trust test= 9.89D-01 RLast= 4.19D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01395   0.05655   0.05713   0.05892   0.14724
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16069   0.17955
+     Eigenvalues ---    0.34804   0.41089   0.47274   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.51878980D-06 EMin= 1.39474608D-02
+ Quartic linear search produced a step of  0.18118.
+ Iteration  1 RMS(Cart)=  0.01135617 RMS(Int)=  0.00016695
+ Iteration  2 RMS(Cart)=  0.00009623 RMS(Int)=  0.00013246
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013246
+ Iteration  1 RMS(Cart)=  0.00000402 RMS(Int)=  0.00000649
+ Iteration  2 RMS(Cart)=  0.00000236 RMS(Int)=  0.00000724
+ Iteration  3 RMS(Cart)=  0.00000139 RMS(Int)=  0.00000824
+ Iteration  4 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000896
+ ClnCor:  largest displacement from symmetrization is 1.85D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90710  -0.00073  -0.00056  -0.00178  -0.00234   2.90477
+    R2        2.05024   0.00000  -0.00004   0.00013   0.00009   2.05033
+    R3        2.04907   0.00024  -0.00002  -0.00002  -0.00004   2.04903
+    R4        2.05086  -0.00012   0.00008   0.00025   0.00032   2.05118
+    R5        2.05024   0.00000  -0.00004   0.00013   0.00009   2.05033
+    R6        2.04907   0.00024  -0.00002  -0.00002  -0.00004   2.04903
+    R7        2.05086  -0.00012   0.00008   0.00025   0.00032   2.05118
+    A1        1.94775  -0.00013  -0.00036   0.00036  -0.00026   1.94749
+    A2        1.95030  -0.00036   0.00531  -0.00232   0.00292   1.95322
+    A3        1.94535  -0.00007  -0.00533  -0.00111  -0.00655   1.93880
+    A4        1.87779  -0.00012   0.01023   0.00151   0.01155   1.88934
+    A5        1.86578   0.00053  -0.00943   0.00036  -0.00936   1.85642
+    A6        1.87252   0.00020   0.00021   0.00143   0.00170   1.87423
+    A7        1.94775  -0.00013  -0.00036   0.00036  -0.00026   1.94749
+    A8        1.95030  -0.00036   0.00531  -0.00232   0.00292   1.95322
+    A9        1.94535  -0.00007  -0.00533  -0.00111  -0.00655   1.93880
+   A10        1.87779  -0.00012   0.01023   0.00151   0.01155   1.88934
+   A11        1.86578   0.00053  -0.00943   0.00036  -0.00936   1.85642
+   A12        1.87252   0.00020   0.00021   0.00143   0.00170   1.87423
+    D1       -1.74532   0.00137   0.00000   0.00000  -0.00000  -1.74532
+    D2        0.35811   0.00087   0.01607   0.00058   0.01672   0.37483
+    D3        2.45315   0.00084   0.01641   0.00006   0.01638   2.46952
+    D4        0.35811   0.00087   0.01607   0.00058   0.01672   0.37483
+    D5        2.46154   0.00037   0.03213   0.00116   0.03344   2.49498
+    D6       -1.72660   0.00034   0.03247   0.00064   0.03310  -1.69351
+    D7        2.45315   0.00084   0.01641   0.00006   0.01638   2.46952
+    D8       -1.72660   0.00034   0.03247   0.00064   0.03310  -1.69351
+    D9        0.36844   0.00030   0.03281   0.00011   0.03275   0.40119
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000732     0.000450     NO
+ RMS     Force            0.000295     0.000300     YES
+ Maximum Displacement     0.025203     0.001800     NO
+ RMS     Displacement     0.011360     0.001200     NO
+ Predicted change in Energy=-4.586162D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018511    0.009323   -0.006085
+      2          6           0       -1.518511   -0.009323   -0.006085
+      3          1           0        0.426972   -0.758650   -0.654604
+      4          1           0        0.411544    0.968011   -0.325683
+      5          1           0        0.411419   -0.187721    0.986372
+      6          1           0       -1.926972    0.758650   -0.654604
+      7          1           0       -1.911544   -0.968011   -0.325683
+      8          1           0       -1.911419    0.187721    0.986372
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537136   0.000000
+     3  H    1.084988   2.183340   0.000000
+     4  H    1.084298   2.186879   1.757779   0.000000
+     5  H    1.085437   2.177482   1.737528   1.748487   0.000000
+     6  H    2.183340   1.084988   2.800581   2.370797   3.009401
+     7  H    2.186879   1.084298   2.370797   3.024057   2.779658
+     8  H    2.177482   1.085437   3.009401   2.779658   2.352984
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757779   0.000000
+     8  H    1.737528   1.748487   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768568   -0.002704
+      2          6           0       -0.000000   -0.768568   -0.002704
+      3          1           0        0.772871    1.167683   -0.651224
+      4          1           0       -0.953851    1.173200   -0.322303
+      5          1           0        0.201795    1.159057    0.989752
+      6          1           0       -0.772871   -1.167683   -0.651224
+      7          1           0        0.953851   -1.173200   -0.322303
+      8          1           0       -0.201795   -1.159057    0.989752
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0577244          19.8607073          19.7976653
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2655254121 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001024 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252571229     A.U. after    8 cycles
+            NFock=  8  Conv=0.85D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000018703   -0.003380754    0.002506152
+      2        6           0.000018703    0.003380754    0.002506152
+      3        1           0.000012631    0.002178082   -0.002571129
+      4        1           0.000018554   -0.000007177    0.000044764
+      5        1           0.000023461    0.000040247    0.000020213
+      6        1          -0.000012631   -0.002178082   -0.002571129
+      7        1          -0.000018554    0.000007177    0.000044764
+      8        1          -0.000023461   -0.000040247    0.000020213
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003380754 RMS     0.001556452
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002643217 RMS     0.000778868
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.47D-05 DEPred=-4.59D-05 R= 9.75D-01
+ TightC=F SS=  1.41D+00  RLast= 7.77D-02 DXNew= 2.1585D+00 2.3304D-01
+ Trust test= 9.75D-01 RLast= 7.77D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01425   0.05614   0.05778   0.05902   0.14768
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16063   0.17960
+     Eigenvalues ---    0.34863   0.41093   0.47297   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.11353055D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99963    0.00037
+ Iteration  1 RMS(Cart)=  0.00026147 RMS(Int)=  0.00000039
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000038
+ Iteration  1 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000100
+ ClnCor:  largest displacement from symmetrization is 6.43D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90477   0.00002   0.00000  -0.00005  -0.00005   2.90472
+    R2        2.05033  -0.00000  -0.00000   0.00000   0.00000   2.05033
+    R3        2.04903  -0.00001   0.00000  -0.00002  -0.00002   2.04901
+    R4        2.05118   0.00002  -0.00000   0.00005   0.00005   2.05123
+    R5        2.05033  -0.00000  -0.00000   0.00000   0.00000   2.05033
+    R6        2.04903  -0.00001   0.00000  -0.00002  -0.00002   2.04901
+    R7        2.05118   0.00002  -0.00000   0.00005   0.00005   2.05123
+    A1        1.94749   0.00005   0.00000   0.00048   0.00048   1.94797
+    A2        1.95322  -0.00046  -0.00000   0.00005   0.00005   1.95327
+    A3        1.93880   0.00048   0.00000  -0.00005  -0.00005   1.93875
+    A4        1.88934  -0.00089  -0.00000  -0.00002  -0.00002   1.88932
+    A5        1.85642   0.00088   0.00000   0.00005   0.00005   1.85647
+    A6        1.87423  -0.00004  -0.00000  -0.00054  -0.00054   1.87369
+    A7        1.94749   0.00005   0.00000   0.00048   0.00048   1.94797
+    A8        1.95322  -0.00046  -0.00000   0.00005   0.00005   1.95327
+    A9        1.93880   0.00048   0.00000  -0.00005  -0.00005   1.93875
+   A10        1.88934  -0.00089  -0.00000  -0.00002  -0.00002   1.88932
+   A11        1.85642   0.00088   0.00000   0.00005   0.00005   1.85647
+   A12        1.87423  -0.00004  -0.00000  -0.00054  -0.00054   1.87369
+    D1       -1.74532   0.00264   0.00000   0.00000  -0.00000  -1.74533
+    D2        0.37483   0.00121  -0.00001   0.00035   0.00034   0.37517
+    D3        2.46952   0.00118  -0.00001  -0.00034  -0.00035   2.46918
+    D4        0.37483   0.00121  -0.00001   0.00035   0.00034   0.37517
+    D5        2.49498  -0.00022  -0.00001   0.00070   0.00069   2.49567
+    D6       -1.69351  -0.00025  -0.00001   0.00001  -0.00000  -1.69351
+    D7        2.46952   0.00118  -0.00001  -0.00034  -0.00035   2.46918
+    D8       -1.69351  -0.00025  -0.00001   0.00001  -0.00000  -1.69351
+    D9        0.40119  -0.00028  -0.00001  -0.00068  -0.00069   0.40050
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000062     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.000656     0.001800     YES
+ RMS     Displacement     0.000262     0.001200     YES
+ Predicted change in Energy=-8.891778D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.085          -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0843         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0854         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.085          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0843         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0854         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5832         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.9115         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              111.085          -DE/DX =    0.0005              !
+ ! A4    A(3,1,4)              108.2511         -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.3648         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.3854         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5832         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.9115         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              111.085          -DE/DX =    0.0005              !
+ ! A10   A(6,2,7)              108.2511         -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.3648         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.3854         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -99.9997         -DE/DX =    0.0026              !
+ ! D2    D(3,1,2,7)             21.4761         -DE/DX =    0.0012              !
+ ! D3    D(3,1,2,8)            141.4933         -DE/DX =    0.0012              !
+ ! D4    D(4,1,2,6)             21.4761         -DE/DX =    0.0012              !
+ ! D5    D(4,1,2,7)            142.952          -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            -97.0308         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            141.4933         -DE/DX =    0.0012              !
+ ! D8    D(5,1,2,7)            -97.0308         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)             22.9864         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01565786 RMS(Int)=  0.02529712
+ Iteration  2 RMS(Cart)=  0.00049894 RMS(Int)=  0.02529315
+ Iteration  3 RMS(Cart)=  0.00001255 RMS(Int)=  0.02529314
+ Iteration  4 RMS(Cart)=  0.00000032 RMS(Int)=  0.02529314
+ Iteration  1 RMS(Cart)=  0.00913947 RMS(Int)=  0.01487282
+ Iteration  2 RMS(Cart)=  0.00535376 RMS(Int)=  0.01657374
+ Iteration  3 RMS(Cart)=  0.00314040 RMS(Int)=  0.01887304
+ Iteration  4 RMS(Cart)=  0.00184341 RMS(Int)=  0.02052824
+ Iteration  5 RMS(Cart)=  0.00108251 RMS(Int)=  0.02158051
+ Iteration  6 RMS(Cart)=  0.00063583 RMS(Int)=  0.02222213
+ Iteration  7 RMS(Cart)=  0.00037351 RMS(Int)=  0.02260644
+ Iteration  8 RMS(Cart)=  0.00021943 RMS(Int)=  0.02283463
+ Iteration  9 RMS(Cart)=  0.00012892 RMS(Int)=  0.02296950
+ Iteration 10 RMS(Cart)=  0.00007574 RMS(Int)=  0.02304901
+ Iteration 11 RMS(Cart)=  0.00004450 RMS(Int)=  0.02309582
+ Iteration 12 RMS(Cart)=  0.00002615 RMS(Int)=  0.02312335
+ Iteration 13 RMS(Cart)=  0.00001536 RMS(Int)=  0.02313954
+ Iteration 14 RMS(Cart)=  0.00000903 RMS(Int)=  0.02314906
+ Iteration 15 RMS(Cart)=  0.00000530 RMS(Int)=  0.02315465
+ Iteration 16 RMS(Cart)=  0.00000312 RMS(Int)=  0.02315794
+ Iteration 17 RMS(Cart)=  0.00000183 RMS(Int)=  0.02315987
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02316100
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02316167
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018539   -0.006960    0.015535
+      2          6           0       -1.518539    0.006960    0.015535
+      3          1           0        0.412471   -0.723828   -0.697734
+      4          1           0        0.400245    0.952519   -0.315234
+      5          1           0        0.438668   -0.201067    0.997432
+      6          1           0       -1.912471    0.723828   -0.697734
+      7          1           0       -1.900245   -0.952519   -0.315234
+      8          1           0       -1.938668    0.201067    0.997432
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537140   0.000000
+     3  H    1.085281   2.184400   0.000000
+     4  H    1.084300   2.164537   1.719475   0.000000
+     5  H    1.085499   2.199558   1.774134   1.747950   0.000000
+     6  H    2.184400   1.085281   2.738807   2.355263   3.042511
+     7  H    2.164537   1.084300   2.355263   2.986876   2.785370
+     8  H    2.199558   1.085499   3.042511   2.785370   2.411108
+                    6          7          8
+     6  H    0.000000
+     7  H    1.719475   0.000000
+     8  H    1.774134   1.747950   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.768555    0.006904    0.004852
+      2          6           0       -0.768555    0.006904   -0.004852
+      3          1           0        1.164452   -0.706364    0.720637
+      4          1           0        1.147628   -0.323864   -0.955670
+      5          1           0        1.189215    0.988802    0.197807
+      6          1           0       -1.164452   -0.706364   -0.720637
+      7          1           0       -1.147628   -0.323864    0.955670
+      8          1           0       -1.189215    0.988802   -0.197807
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0979902          19.9111076          19.7386148
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2632396182 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.502003    0.502003    0.497989    0.497989 Ang= 119.73 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656811.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2248413200     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000206655    0.008908421   -0.005160643
+      2        6           0.000206655   -0.008908419   -0.005160645
+      3        1          -0.000819502   -0.003252582    0.003302846
+      4        1           0.001347857    0.002727986    0.003693269
+      5        1          -0.000939440   -0.003479454   -0.001835471
+      6        1           0.000819502    0.003252581    0.003302847
+      7        1          -0.001347857   -0.002727986    0.003693269
+      8        1           0.000939441    0.003479455   -0.001835472
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008908421 RMS     0.003735545
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004619007 RMS     0.002062932
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01422   0.05444   0.05906   0.05923   0.14798
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16063   0.17937
+     Eigenvalues ---    0.34879   0.41093   0.47297   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478231000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.81703893D-03 EMin= 1.42238338D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05773576 RMS(Int)=  0.00274846
+ Iteration  2 RMS(Cart)=  0.00260495 RMS(Int)=  0.00058827
+ Iteration  3 RMS(Cart)=  0.00000429 RMS(Int)=  0.00058826
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058826
+ Iteration  1 RMS(Cart)=  0.00001528 RMS(Int)=  0.00002517
+ Iteration  2 RMS(Cart)=  0.00000899 RMS(Int)=  0.00002805
+ Iteration  3 RMS(Cart)=  0.00000529 RMS(Int)=  0.00003195
+ Iteration  4 RMS(Cart)=  0.00000312 RMS(Int)=  0.00003475
+ Iteration  5 RMS(Cart)=  0.00000183 RMS(Int)=  0.00003654
+ Iteration  6 RMS(Cart)=  0.00000108 RMS(Int)=  0.00003763
+ Iteration  7 RMS(Cart)=  0.00000064 RMS(Int)=  0.00003829
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90477  -0.00066   0.00000  -0.00513  -0.00513   2.89965
+    R2        2.05088  -0.00032   0.00000  -0.00019  -0.00019   2.05070
+    R3        2.04903   0.00176   0.00000   0.00062   0.00062   2.04965
+    R4        2.05130  -0.00140   0.00000   0.00013   0.00013   2.05143
+    R5        2.05088  -0.00032   0.00000  -0.00019  -0.00019   2.05070
+    R6        2.04903   0.00176   0.00000   0.00062   0.00062   2.04965
+    R7        2.05130  -0.00140   0.00000   0.00013   0.00013   2.05143
+    A1        1.94867  -0.00109   0.00000  -0.00177  -0.00290   1.94577
+    A2        1.92197   0.00259   0.00000   0.02927   0.02898   1.95095
+    A3        1.96995  -0.00181   0.00000  -0.02925  -0.02976   1.94020
+    A4        1.82992   0.00246   0.00000   0.05476   0.05391   1.88383
+    A5        1.91335  -0.00138   0.00000  -0.04766  -0.04894   1.86441
+    A6        1.87331  -0.00040   0.00000   0.00110   0.00141   1.87472
+    A7        1.94867  -0.00109   0.00000  -0.00177  -0.00290   1.94577
+    A8        1.92197   0.00259   0.00000   0.02927   0.02898   1.95095
+    A9        1.96995  -0.00181   0.00000  -0.02925  -0.02976   1.94020
+   A10        1.82992   0.00246   0.00000   0.05476   0.05391   1.88383
+   A11        1.91335  -0.00138   0.00000  -0.04766  -0.04894   1.86441
+   A12        1.87331  -0.00040   0.00000   0.00110   0.00141   1.87472
+    D1       -1.57080  -0.00462   0.00000   0.00000   0.00001  -1.57079
+    D2        0.45451  -0.00064   0.00000   0.08462   0.08494   0.53946
+    D3        2.54762  -0.00055   0.00000   0.08697   0.08657   2.63420
+    D4        0.45451  -0.00064   0.00000   0.08462   0.08494   0.53946
+    D5        2.47982   0.00334   0.00000   0.16923   0.16988   2.64970
+    D6       -1.71025   0.00343   0.00000   0.17158   0.17151  -1.53874
+    D7        2.54762  -0.00055   0.00000   0.08697   0.08657   2.63420
+    D8       -1.71025   0.00343   0.00000   0.17158   0.17151  -1.53874
+    D9        0.38286   0.00352   0.00000   0.17393   0.17314   0.55600
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003010     0.000450     NO
+ RMS     Force            0.001580     0.000300     NO
+ Maximum Displacement     0.125579     0.001800     NO
+ RMS     Displacement     0.057665     0.001200     NO
+ Predicted change in Energy=-1.634357D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.017165    0.008606   -0.003556
+      2          6           0       -1.517165   -0.008606   -0.003556
+      3          1           0        0.422593   -0.700913   -0.717582
+      4          1           0        0.408651    0.989943   -0.248780
+      5          1           0        0.412209   -0.264798    0.969918
+      6          1           0       -1.922593    0.700913   -0.717582
+      7          1           0       -1.908651   -0.989943   -0.248780
+      8          1           0       -1.912209    0.264798    0.969918
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534427   0.000000
+     3  H    1.085183   2.179859   0.000000
+     4  H    1.084628   2.183118   1.754698   0.000000
+     5  H    1.085569   2.176182   1.742974   1.749175   0.000000
+     6  H    2.179859   1.085183   2.732218   2.395414   3.038347
+     7  H    2.183118   1.084628   2.395414   3.047923   2.719825
+     8  H    2.176182   1.085569   3.038347   2.719825   2.383986
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754698   0.000000
+     8  H    1.742974   1.749175   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767214   -0.001580
+      2          6           0       -0.000000   -0.767214   -0.001580
+      3          1           0        0.714023    1.164657   -0.715606
+      4          1           0       -0.976884    1.169682   -0.246805
+      5          1           0        0.277819    1.159165    0.971893
+      6          1           0       -0.714023   -1.164657   -0.715606
+      7          1           0        0.976884   -1.169682   -0.246805
+      8          1           0       -0.277819   -1.159165    0.971893
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9664004          19.9078246          19.8704384
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2950329819 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.29D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.501851   -0.501851   -0.498142   -0.498142 Ang=-119.75 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264384583     A.U. after    9 cycles
+            NFock=  9  Conv=0.38D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000041065   -0.002613205    0.001485791
+      2        6           0.000041065    0.002613205    0.001485791
+      3        1          -0.000082125    0.001775016   -0.001847595
+      4        1          -0.000270467    0.000321207    0.000523645
+      5        1          -0.000093638   -0.000545960   -0.000161841
+      6        1           0.000082125   -0.001775016   -0.001847595
+      7        1           0.000270467   -0.000321207    0.000523645
+      8        1           0.000093638    0.000545960   -0.000161841
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002613205 RMS     0.001168785
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001993789 RMS     0.000633767
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.60D-03 DEPred=-1.63D-03 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 2.1585D+00 1.2044D+00
+ Trust test= 9.77D-01 RLast= 4.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01475   0.05651   0.05760   0.05908   0.14780
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16093   0.18032
+     Eigenvalues ---    0.34841   0.41092   0.47252   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478201000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.96915283D-06 EMin= 1.47515767D-02
+ Quartic linear search produced a step of  0.14096.
+ Iteration  1 RMS(Cart)=  0.00881885 RMS(Int)=  0.00010959
+ Iteration  2 RMS(Cart)=  0.00005689 RMS(Int)=  0.00009191
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009191
+ Iteration  1 RMS(Cart)=  0.00000291 RMS(Int)=  0.00000480
+ Iteration  2 RMS(Cart)=  0.00000171 RMS(Int)=  0.00000535
+ Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000609
+ Iteration  4 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000663
+ ClnCor:  largest displacement from symmetrization is 4.89D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89965  -0.00050  -0.00072  -0.00098  -0.00170   2.89795
+    R2        2.05070   0.00002  -0.00003   0.00013   0.00010   2.05080
+    R3        2.04965   0.00007   0.00009  -0.00034  -0.00026   2.04939
+    R4        2.05143  -0.00004   0.00002   0.00034   0.00035   2.05178
+    R5        2.05070   0.00002  -0.00003   0.00013   0.00010   2.05080
+    R6        2.04965   0.00007   0.00009  -0.00034  -0.00026   2.04939
+    R7        2.05143  -0.00004   0.00002   0.00034   0.00035   2.05178
+    A1        1.94577  -0.00001  -0.00041   0.00109   0.00050   1.94627
+    A2        1.95095  -0.00070   0.00409  -0.00360   0.00043   1.95139
+    A3        1.94020   0.00025  -0.00419  -0.00006  -0.00433   1.93587
+    A4        1.88383  -0.00030   0.00760   0.00225   0.00971   1.89355
+    A5        1.86441   0.00061  -0.00690  -0.00081  -0.00791   1.85650
+    A6        1.87472   0.00021   0.00020   0.00132   0.00157   1.87629
+    A7        1.94577  -0.00001  -0.00041   0.00109   0.00050   1.94627
+    A8        1.95095  -0.00070   0.00409  -0.00360   0.00043   1.95139
+    A9        1.94020   0.00025  -0.00419  -0.00006  -0.00433   1.93587
+   A10        1.88383  -0.00030   0.00760   0.00225   0.00971   1.89355
+   A11        1.86441   0.00061  -0.00690  -0.00081  -0.00791   1.85650
+   A12        1.87472   0.00021   0.00020   0.00132   0.00157   1.87629
+    D1       -1.57079   0.00199   0.00000   0.00000  -0.00000  -1.57079
+    D2        0.53946   0.00111   0.01197   0.00113   0.01316   0.55261
+    D3        2.63420   0.00107   0.01220   0.00034   0.01248   2.64667
+    D4        0.53946   0.00111   0.01197   0.00113   0.01316   0.55261
+    D5        2.64970   0.00022   0.02395   0.00226   0.02631   2.67601
+    D6       -1.53874   0.00019   0.02418   0.00147   0.02563  -1.51311
+    D7        2.63420   0.00107   0.01220   0.00034   0.01248   2.64667
+    D8       -1.53874   0.00019   0.02418   0.00147   0.02563  -1.51311
+    D9        0.55600   0.00015   0.02441   0.00067   0.02496   0.58095
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000499     0.000450     NO
+ RMS     Force            0.000242     0.000300     YES
+ Maximum Displacement     0.019635     0.001800     NO
+ RMS     Displacement     0.008823     0.001200     NO
+ Predicted change in Energy=-2.971836D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016697    0.010138   -0.006378
+      2          6           0       -1.516697   -0.010138   -0.006378
+      3          1           0        0.424069   -0.698455   -0.720299
+      4          1           0        0.406561    0.995113   -0.238661
+      5          1           0        0.408134   -0.275189    0.965338
+      6          1           0       -1.924069    0.698455   -0.720299
+      7          1           0       -1.906561   -0.995113   -0.238661
+      8          1           0       -1.908134    0.275189    0.965338
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533527   0.000000
+     3  H    1.085238   2.179458   0.000000
+     4  H    1.084493   2.182523   1.760811   0.000000
+     5  H    1.085757   2.172431   1.738040   1.750223   0.000000
+     6  H    2.179458   1.085238   2.732236   2.398295   3.037849
+     7  H    2.182523   1.084493   2.398295   3.051481   2.706606
+     8  H    2.172431   1.085757   3.037849   2.706606   2.380758
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760811   0.000000
+     8  H    1.738040   1.750223   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766764   -0.002835
+      2          6           0       -0.000000   -0.766764   -0.002835
+      3          1           0        0.713918    1.164732   -0.716756
+      4          1           0       -0.979733    1.169618   -0.235117
+      5          1           0        0.290478    1.154394    0.968882
+      6          1           0       -0.713918   -1.164732   -0.716756
+      7          1           0        0.979733   -1.169618   -0.235117
+      8          1           0       -0.290478   -1.154394    0.968882
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8911800          19.9537364          19.8808608
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3089040462 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000680 Ang=   0.08 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264671389     A.U. after    8 cycles
+            NFock=  8  Conv=0.63D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000023116   -0.003993046    0.002567369
+      2        6          -0.000023116    0.003993046    0.002567369
+      3        1          -0.000020256    0.002662013   -0.002651756
+      4        1           0.000045326   -0.000041715    0.000035533
+      5        1           0.000008275    0.000035852    0.000048855
+      6        1           0.000020256   -0.002662013   -0.002651756
+      7        1          -0.000045326    0.000041715    0.000035533
+      8        1          -0.000008275   -0.000035852    0.000048855
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003993046 RMS     0.001747943
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002930824 RMS     0.000864203
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.87D-05 DEPred=-2.97D-05 R= 9.65D-01
+ TightC=F SS=  1.41D+00  RLast= 6.04D-02 DXNew= 2.1585D+00 1.8118D-01
+ Trust test= 9.65D-01 RLast= 6.04D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01502   0.05626   0.05806   0.05920   0.14836
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16169   0.18094
+     Eigenvalues ---    0.34928   0.41099   0.47295   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478201000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.16352533D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99602    0.00398
+ Iteration  1 RMS(Cart)=  0.00029891 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000041
+ Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000082
+ ClnCor:  largest displacement from symmetrization is 5.14D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89795   0.00004   0.00001   0.00002   0.00003   2.89797
+    R2        2.05080  -0.00000  -0.00000   0.00000   0.00000   2.05080
+    R3        2.04939  -0.00003   0.00000  -0.00006  -0.00006   2.04934
+    R4        2.05178   0.00004  -0.00000   0.00008   0.00008   2.05187
+    R5        2.05080  -0.00000  -0.00000   0.00000   0.00000   2.05080
+    R6        2.04939  -0.00003   0.00000  -0.00006  -0.00006   2.04934
+    R7        2.05178   0.00004  -0.00000   0.00008   0.00008   2.05187
+    A1        1.94627   0.00001  -0.00000   0.00021   0.00021   1.94647
+    A2        1.95139  -0.00045  -0.00000   0.00039   0.00039   1.95178
+    A3        1.93587   0.00050   0.00002  -0.00023  -0.00022   1.93565
+    A4        1.89355  -0.00100  -0.00004  -0.00013  -0.00017   1.89338
+    A5        1.85650   0.00102   0.00003   0.00020   0.00023   1.85673
+    A6        1.87629  -0.00004  -0.00001  -0.00046  -0.00047   1.87582
+    A7        1.94627   0.00001  -0.00000   0.00021   0.00021   1.94647
+    A8        1.95139  -0.00045  -0.00000   0.00039   0.00039   1.95178
+    A9        1.93587   0.00050   0.00002  -0.00023  -0.00022   1.93565
+   A10        1.89355  -0.00100  -0.00004  -0.00013  -0.00017   1.89338
+   A11        1.85650   0.00102   0.00003   0.00020   0.00023   1.85673
+   A12        1.87629  -0.00004  -0.00001  -0.00046  -0.00047   1.87582
+    D1       -1.57079   0.00293   0.00000   0.00000  -0.00000  -1.57079
+    D2        0.55261   0.00133  -0.00005   0.00026   0.00020   0.55281
+    D3        2.64667   0.00132  -0.00005  -0.00023  -0.00028   2.64640
+    D4        0.55261   0.00133  -0.00005   0.00026   0.00020   0.55281
+    D5        2.67601  -0.00027  -0.00010   0.00051   0.00041   2.67642
+    D6       -1.51311  -0.00028  -0.00010   0.00003  -0.00007  -1.51318
+    D7        2.64667   0.00132  -0.00005  -0.00023  -0.00028   2.64640
+    D8       -1.51311  -0.00028  -0.00010   0.00003  -0.00007  -1.51318
+    D9        0.58095  -0.00029  -0.00010  -0.00046  -0.00056   0.58040
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000075     0.000450     YES
+ RMS     Force            0.000033     0.000300     YES
+ Maximum Displacement     0.000709     0.001800     YES
+ RMS     Displacement     0.000299     0.001200     YES
+ Predicted change in Energy=-9.339032D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0852         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0845         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0852         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0845         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5129         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.8062         -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              110.9169         -DE/DX =    0.0005              !
+ ! A4    A(3,1,4)              108.4923         -DE/DX =   -0.001               !
+ ! A5    A(3,1,5)              106.3697         -DE/DX =    0.001               !
+ ! A6    A(4,1,5)              107.5033         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5129         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.8062         -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              110.9169         -DE/DX =    0.0005              !
+ ! A10   A(6,2,7)              108.4923         -DE/DX =   -0.001               !
+ ! A11   A(6,2,8)              106.3697         -DE/DX =    0.001               !
+ ! A12   A(7,2,8)              107.5033         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -89.9998         -DE/DX =    0.0029              !
+ ! D2    D(3,1,2,7)             31.6623         -DE/DX =    0.0013              !
+ ! D3    D(3,1,2,8)            151.6432         -DE/DX =    0.0013              !
+ ! D4    D(4,1,2,6)             31.6623         -DE/DX =    0.0013              !
+ ! D5    D(4,1,2,7)            153.3243         -DE/DX =   -0.0003              !
+ ! D6    D(4,1,2,8)            -86.6947         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            151.6432         -DE/DX =    0.0013              !
+ ! D8    D(5,1,2,7)            -86.6947         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)             33.2862         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01535582 RMS(Int)=  0.02530868
+ Iteration  2 RMS(Cart)=  0.00051954 RMS(Int)=  0.02530465
+ Iteration  3 RMS(Cart)=  0.00001252 RMS(Int)=  0.02530464
+ Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.02530464
+ Iteration  1 RMS(Cart)=  0.00896483 RMS(Int)=  0.01489320
+ Iteration  2 RMS(Cart)=  0.00525474 RMS(Int)=  0.01659558
+ Iteration  3 RMS(Cart)=  0.00308473 RMS(Int)=  0.01889974
+ Iteration  4 RMS(Cart)=  0.00181231 RMS(Int)=  0.02056034
+ Iteration  5 RMS(Cart)=  0.00106521 RMS(Int)=  0.02161719
+ Iteration  6 RMS(Cart)=  0.00062625 RMS(Int)=  0.02226227
+ Iteration  7 RMS(Cart)=  0.00036823 RMS(Int)=  0.02264904
+ Iteration  8 RMS(Cart)=  0.00021654 RMS(Int)=  0.02287892
+ Iteration  9 RMS(Cart)=  0.00012734 RMS(Int)=  0.02301492
+ Iteration 10 RMS(Cart)=  0.00007489 RMS(Int)=  0.02309518
+ Iteration 11 RMS(Cart)=  0.00004404 RMS(Int)=  0.02314248
+ Iteration 12 RMS(Cart)=  0.00002590 RMS(Int)=  0.02317032
+ Iteration 13 RMS(Cart)=  0.00001523 RMS(Int)=  0.02318671
+ Iteration 14 RMS(Cart)=  0.00000896 RMS(Int)=  0.02319636
+ Iteration 15 RMS(Cart)=  0.00000527 RMS(Int)=  0.02320203
+ Iteration 16 RMS(Cart)=  0.00000310 RMS(Int)=  0.02320536
+ Iteration 17 RMS(Cart)=  0.00000182 RMS(Int)=  0.02320733
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.02320848
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02320916
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016752   -0.007486    0.013428
+      2          6           0       -1.516752    0.007486    0.013428
+      3          1           0        0.409308   -0.660290   -0.759946
+      4          1           0        0.397945    0.978350   -0.229256
+      5          1           0        0.432927   -0.289829    0.975774
+      6          1           0       -1.909308    0.660290   -0.759946
+      7          1           0       -1.897945   -0.978350   -0.229256
+      8          1           0       -1.932927    0.289829    0.975774
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533578   0.000000
+     3  H    1.085523   2.180308   0.000000
+     4  H    1.084471   2.160449   1.722470   0.000000
+     5  H    1.085831   2.194482   1.774971   1.749743   0.000000
+     6  H    2.180308   1.085523   2.668317   2.388768   3.066189
+     7  H    2.160449   1.084471   2.388768   3.016586   2.712770
+     8  H    2.194482   1.085831   3.066189   2.712770   2.435829
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722470   0.000000
+     8  H    1.774971   1.749743   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.766772    0.005968    0.005018
+      2          6           0       -0.766772    0.005968   -0.005018
+      3          1           0        1.161428   -0.767406    0.656555
+      4          1           0        1.144789   -0.236716   -0.982041
+      5          1           0        1.183854    0.968314    0.286019
+      6          1           0       -1.161428   -0.767406   -0.656555
+      7          1           0       -1.144789   -0.236716    0.982041
+      8          1           0       -1.183854    0.968314   -0.286019
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9253181          19.9957519          19.8290785
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3060434871 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.502250    0.502250    0.497739    0.497739 Ang= 119.70 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656853.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2261598236     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000219237    0.009416238   -0.004402481
+      2        6           0.000219229   -0.009416241   -0.004402482
+      3        1          -0.000902338   -0.003311156    0.002792566
+      4        1           0.001444714    0.002378064    0.003775856
+      5        1          -0.000979679   -0.003226182   -0.002165940
+      6        1           0.000902337    0.003311158    0.002792566
+      7        1          -0.001444708   -0.002378064    0.003775855
+      8        1           0.000979681    0.003226184   -0.002165940
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009416241 RMS     0.003716300
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004394892 RMS     0.002027903
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01500   0.05475   0.05920   0.05935   0.14865
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16175   0.18081
+     Eigenvalues ---    0.34947   0.41099   0.47295   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478211000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63094733D-03 EMin= 1.50017311D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05444491 RMS(Int)=  0.00245901
+ Iteration  2 RMS(Cart)=  0.00233781 RMS(Int)=  0.00054825
+ Iteration  3 RMS(Cart)=  0.00000362 RMS(Int)=  0.00054824
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054824
+ Iteration  1 RMS(Cart)=  0.00001640 RMS(Int)=  0.00002757
+ Iteration  2 RMS(Cart)=  0.00000967 RMS(Int)=  0.00003073
+ Iteration  3 RMS(Cart)=  0.00000570 RMS(Int)=  0.00003500
+ Iteration  4 RMS(Cart)=  0.00000336 RMS(Int)=  0.00003809
+ Iteration  5 RMS(Cart)=  0.00000198 RMS(Int)=  0.00004005
+ Iteration  6 RMS(Cart)=  0.00000117 RMS(Int)=  0.00004125
+ Iteration  7 RMS(Cart)=  0.00000069 RMS(Int)=  0.00004197
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89804  -0.00071   0.00000  -0.00563  -0.00563   2.89242
+    R2        2.05134  -0.00032   0.00000  -0.00014  -0.00014   2.05120
+    R3        2.04935   0.00182   0.00000   0.00073   0.00073   2.05008
+    R4        2.05192  -0.00146   0.00000   0.00021   0.00021   2.05213
+    R5        2.05134  -0.00032   0.00000  -0.00014  -0.00014   2.05120
+    R6        2.04935   0.00182   0.00000   0.00073   0.00073   2.05008
+    R7        2.05192  -0.00146   0.00000   0.00021   0.00021   2.05213
+    A1        1.94710  -0.00124   0.00000  -0.00271  -0.00376   1.94334
+    A2        1.92049   0.00269   0.00000   0.02925   0.02901   1.94950
+    A3        1.96687  -0.00179   0.00000  -0.02922  -0.02970   1.93717
+    A4        1.83396   0.00233   0.00000   0.05159   0.05084   1.88480
+    A5        1.91394  -0.00124   0.00000  -0.04406  -0.04528   1.86865
+    A6        1.87547  -0.00041   0.00000   0.00113   0.00143   1.87690
+    A7        1.94710  -0.00124   0.00000  -0.00271  -0.00376   1.94334
+    A8        1.92049   0.00269   0.00000   0.02925   0.02901   1.94950
+    A9        1.96687  -0.00179   0.00000  -0.02922  -0.02970   1.93717
+   A10        1.83396   0.00233   0.00000   0.05159   0.05084   1.88480
+   A11        1.91394  -0.00124   0.00000  -0.04406  -0.04528   1.86865
+   A12        1.87547  -0.00041   0.00000   0.00113   0.00143   1.87690
+    D1       -1.39627  -0.00439   0.00000   0.00000   0.00001  -1.39626
+    D2        0.63215  -0.00060   0.00000   0.08007   0.08037   0.71252
+    D3        2.72494  -0.00045   0.00000   0.08243   0.08205   2.80699
+    D4        0.63215  -0.00060   0.00000   0.08007   0.08037   0.71252
+    D5        2.66057   0.00319   0.00000   0.16013   0.16073   2.82130
+    D6       -1.52983   0.00335   0.00000   0.16249   0.16241  -1.36742
+    D7        2.72494  -0.00045   0.00000   0.08243   0.08205   2.80699
+    D8       -1.52983   0.00335   0.00000   0.16249   0.16241  -1.36742
+    D9        0.56295   0.00350   0.00000   0.16485   0.16409   0.72705
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003023     0.000450     NO
+ RMS     Force            0.001590     0.000300     NO
+ Maximum Displacement     0.123622     0.001800     NO
+ RMS     Displacement     0.054383     0.001200     NO
+ Predicted change in Energy=-1.504223D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015248    0.008978   -0.003103
+      2          6           0       -1.515248   -0.008978   -0.003103
+      3          1           0        0.417933   -0.636194   -0.777569
+      4          1           0        0.404635    1.008705   -0.163838
+      5          1           0        0.408471   -0.346935    0.944511
+      6          1           0       -1.917933    0.636194   -0.777569
+      7          1           0       -1.904635   -1.008705   -0.163838
+      8          1           0       -1.908471    0.346935    0.944511
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530600   0.000000
+     3  H    1.085449   2.174945   0.000000
+     4  H    1.084856   2.178867   1.755714   0.000000
+     5  H    1.085942   2.170917   1.746230   1.751060   0.000000
+     6  H    2.174945   1.085449   2.659932   2.430998   3.056837
+     7  H    2.178867   1.084856   2.430998   3.066377   2.648931
+     8  H    2.170917   1.085942   3.056837   2.648930   2.418610
+                    6          7          8
+     6  H    0.000000
+     7  H    1.755714   0.000000
+     8  H    1.746230   1.751060   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.765300    0.001379
+      2          6           0       -0.000000    0.765300    0.001379
+      3          1           0        0.649851   -1.160390    0.775845
+      4          1           0       -0.995090   -1.166388    0.162114
+      5          1           0        0.360501   -1.154321   -0.946235
+      6          1           0       -0.649851    1.160390    0.775845
+      7          1           0        0.995090    1.166388    0.162114
+      8          1           0       -0.360501    1.154321   -0.946235
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7752525          19.9995334          19.9694799
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3414885055 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.502000    0.502000   -0.497992    0.497992 Ang= 119.74 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276124706     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000153561   -0.002856075    0.001281822
+      2        6          -0.000153561    0.002856075    0.001281822
+      3        1           0.000022741    0.001659882   -0.001376566
+      4        1          -0.000353171    0.000303763    0.000454665
+      5        1           0.000056405   -0.000425272   -0.000359921
+      6        1          -0.000022741   -0.001659882   -0.001376566
+      7        1           0.000353171   -0.000303763    0.000454665
+      8        1          -0.000056405    0.000425272   -0.000359921
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002856075 RMS     0.001125899
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001774089 RMS     0.000578417
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.50D-03 R= 9.66D-01
+ TightC=F SS=  1.41D+00  RLast= 3.80D-01 DXNew= 2.1585D+00 1.1411D+00
+ Trust test= 9.66D-01 RLast= 3.80D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01562   0.05675   0.05784   0.05923   0.14841
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16246   0.18309
+     Eigenvalues ---    0.34919   0.41098   0.47206   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478211000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.31501861D-05 EMin= 1.56158450D-02
+ Quartic linear search produced a step of  0.10512.
+ Iteration  1 RMS(Cart)=  0.00681889 RMS(Int)=  0.00006951
+ Iteration  2 RMS(Cart)=  0.00003352 RMS(Int)=  0.00006048
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006048
+ Iteration  1 RMS(Cart)=  0.00000222 RMS(Int)=  0.00000374
+ Iteration  2 RMS(Cart)=  0.00000131 RMS(Int)=  0.00000417
+ Iteration  3 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000475
+ ClnCor:  largest displacement from symmetrization is 8.25D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89242  -0.00014  -0.00059  -0.00002  -0.00061   2.89181
+    R2        2.05120   0.00000  -0.00001   0.00002   0.00001   2.05121
+    R3        2.05008   0.00009   0.00008  -0.00023  -0.00016   2.04992
+    R4        2.05213  -0.00015   0.00002  -0.00002   0.00000   2.05214
+    R5        2.05120   0.00000  -0.00001   0.00002   0.00001   2.05121
+    R6        2.05008   0.00009   0.00008  -0.00023  -0.00016   2.04992
+    R7        2.05213  -0.00015   0.00002  -0.00002   0.00000   2.05214
+    A1        1.94334   0.00014  -0.00039   0.00164   0.00112   1.94447
+    A2        1.94950  -0.00088   0.00305  -0.00450  -0.00148   1.94802
+    A3        1.93717   0.00050  -0.00312   0.00147  -0.00170   1.93547
+    A4        1.88480  -0.00023   0.00534   0.00279   0.00805   1.89285
+    A5        1.86865   0.00033  -0.00476  -0.00229  -0.00718   1.86147
+    A6        1.87690   0.00017   0.00015   0.00100   0.00118   1.87808
+    A7        1.94334   0.00014  -0.00039   0.00164   0.00112   1.94447
+    A8        1.94950  -0.00088   0.00305  -0.00450  -0.00148   1.94802
+    A9        1.93717   0.00050  -0.00312   0.00147  -0.00170   1.93547
+   A10        1.88480  -0.00023   0.00534   0.00279   0.00805   1.89285
+   A11        1.86865   0.00033  -0.00476  -0.00229  -0.00718   1.86147
+   A12        1.87690   0.00017   0.00015   0.00100   0.00118   1.87808
+    D1       -1.39626   0.00177   0.00000   0.00000   0.00000  -1.39626
+    D2        0.71252   0.00097   0.00845   0.00159   0.01007   0.72259
+    D3        2.80699   0.00093   0.00863   0.00083   0.00942   2.81640
+    D4        0.71252   0.00097   0.00845   0.00159   0.01007   0.72259
+    D5        2.82130   0.00016   0.01690   0.00318   0.02014   2.84144
+    D6       -1.36742   0.00013   0.01707   0.00242   0.01948  -1.34793
+    D7        2.80699   0.00093   0.00863   0.00083   0.00942   2.81640
+    D8       -1.36742   0.00013   0.01707   0.00242   0.01948  -1.34793
+    D9        0.72705   0.00009   0.01725   0.00166   0.01883   0.74588
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000561     0.000450     NO
+ RMS     Force            0.000251     0.000300     YES
+ Maximum Displacement     0.015275     0.001800     NO
+ RMS     Displacement     0.006821     0.001200     NO
+ Predicted change in Energy=-2.032321D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015077    0.009742   -0.004971
+      2          6           0       -1.515077   -0.009742   -0.004971
+      3          1           0        0.419542   -0.634727   -0.779098
+      4          1           0        0.401913    1.011916   -0.155755
+      5          1           0        0.407045   -0.354946    0.939824
+      6          1           0       -1.919542    0.634727   -0.779098
+      7          1           0       -1.901913   -1.011916   -0.155755
+      8          1           0       -1.907045    0.354946    0.939824
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530278   0.000000
+     3  H    1.085452   2.175462   0.000000
+     4  H    1.084772   2.177469   1.760767   0.000000
+     5  H    1.085944   2.169414   1.741588   1.751751   0.000000
+     6  H    2.175462   1.085452   2.661359   2.433102   3.057312
+     7  H    2.177469   1.084772   2.433102   3.066514   2.638785
+     8  H    2.169414   1.085944   3.057312   2.638785   2.420528
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760767   0.000000
+     8  H    1.741588   1.751751   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.765139    0.002209
+      2          6           0       -0.000000    0.765139    0.002209
+      3          1           0        0.649567   -1.161366    0.776337
+      4          1           0       -0.997167   -1.164704    0.152993
+      5          1           0        0.369649   -1.152432   -0.942586
+      6          1           0       -0.649567    1.161366    0.776337
+      7          1           0        0.997167    1.164704    0.152993
+      8          1           0       -0.369649    1.152432   -0.942586
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7367002          20.0281269          19.9671019
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3482010129 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000   -0.000340 Ang=  -0.04 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276315942     A.U. after    8 cycles
+            NFock=  8  Conv=0.44D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000038369   -0.003574409    0.001983995
+      2        6          -0.000038369    0.003574409    0.001983995
+      3        1          -0.000038851    0.002414368   -0.002025114
+      4        1           0.000077653   -0.000019987    0.000011193
+      5        1          -0.000022729    0.000039493    0.000029926
+      6        1           0.000038851   -0.002414368   -0.002025114
+      7        1          -0.000077653    0.000019987    0.000011193
+      8        1           0.000022729   -0.000039493    0.000029926
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003574409 RMS     0.001490397
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002443274 RMS     0.000721578
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.91D-05 DEPred=-2.03D-05 R= 9.41D-01
+ TightC=F SS=  1.41D+00  RLast= 4.63D-02 DXNew= 2.1585D+00 1.3905D-01
+ Trust test= 9.41D-01 RLast= 4.63D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01566   0.05661   0.05810   0.05933   0.14856
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16513   0.18867
+     Eigenvalues ---    0.34961   0.41107   0.47191   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.82880271D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98618    0.01382
+ Iteration  1 RMS(Cart)=  0.00034017 RMS(Int)=  0.00000036
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 4.25D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89181   0.00004   0.00001   0.00006   0.00006   2.89187
+    R2        2.05121  -0.00000  -0.00000  -0.00000  -0.00000   2.05121
+    R3        2.04992   0.00001   0.00000   0.00002   0.00002   2.04994
+    R4        2.05214   0.00000  -0.00000   0.00001   0.00001   2.05214
+    R5        2.05121  -0.00000  -0.00000  -0.00000  -0.00000   2.05121
+    R6        2.04992   0.00001   0.00000   0.00002   0.00002   2.04994
+    R7        2.05214   0.00000  -0.00000   0.00001   0.00001   2.05214
+    A1        1.94447  -0.00003  -0.00002  -0.00001  -0.00003   1.94444
+    A2        1.94802  -0.00032   0.00002   0.00056   0.00058   1.94860
+    A3        1.93547   0.00039   0.00002  -0.00034  -0.00031   1.93515
+    A4        1.89285  -0.00085  -0.00011  -0.00017  -0.00028   1.89257
+    A5        1.86147   0.00088   0.00010   0.00026   0.00036   1.86183
+    A6        1.87808  -0.00004  -0.00002  -0.00032  -0.00034   1.87774
+    A7        1.94447  -0.00003  -0.00002  -0.00001  -0.00003   1.94444
+    A8        1.94802  -0.00032   0.00002   0.00056   0.00058   1.94860
+    A9        1.93547   0.00039   0.00002  -0.00034  -0.00031   1.93515
+   A10        1.89285  -0.00085  -0.00011  -0.00017  -0.00028   1.89257
+   A11        1.86147   0.00088   0.00010   0.00026   0.00036   1.86183
+   A12        1.87808  -0.00004  -0.00002  -0.00032  -0.00034   1.87774
+    D1       -1.39626   0.00244  -0.00000   0.00000  -0.00000  -1.39626
+    D2        0.72259   0.00111  -0.00014   0.00017   0.00003   0.72262
+    D3        2.81640   0.00110  -0.00013  -0.00009  -0.00023   2.81618
+    D4        0.72259   0.00111  -0.00014   0.00017   0.00003   0.72262
+    D5        2.84144  -0.00023  -0.00028   0.00034   0.00006   2.84150
+    D6       -1.34793  -0.00023  -0.00027   0.00007  -0.00020  -1.34813
+    D7        2.81640   0.00110  -0.00013  -0.00009  -0.00023   2.81618
+    D8       -1.34793  -0.00023  -0.00027   0.00007  -0.00020  -1.34813
+    D9        0.74588  -0.00023  -0.00026  -0.00019  -0.00045   0.74543
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000115     0.000450     YES
+ RMS     Force            0.000042     0.000300     YES
+ Maximum Displacement     0.000899     0.001800     YES
+ RMS     Displacement     0.000340     0.001200     YES
+ Predicted change in Energy=-1.263059D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5303         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0848         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0848         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.4097         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.6132         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              110.8941         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.4521         -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.6544         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.6062         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4097         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.6132         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              110.8941         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.4521         -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.6544         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.6062         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -79.9997         -DE/DX =    0.0024              !
+ ! D2    D(3,1,2,7)             41.4015         -DE/DX =    0.0011              !
+ ! D3    D(3,1,2,8)            161.368          -DE/DX =    0.0011              !
+ ! D4    D(4,1,2,6)             41.4015         -DE/DX =    0.0011              !
+ ! D5    D(4,1,2,7)            162.8026         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            -77.2309         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)            161.368          -DE/DX =    0.0011              !
+ ! D8    D(5,1,2,7)            -77.2309         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)             42.7356         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01504933 RMS(Int)=  0.02532100
+ Iteration  2 RMS(Cart)=  0.00054024 RMS(Int)=  0.02531691
+ Iteration  3 RMS(Cart)=  0.00001245 RMS(Int)=  0.02531691
+ Iteration  4 RMS(Cart)=  0.00000036 RMS(Int)=  0.02531691
+ Iteration  1 RMS(Cart)=  0.00879113 RMS(Int)=  0.01491451
+ Iteration  2 RMS(Cart)=  0.00515730 RMS(Int)=  0.01661834
+ Iteration  3 RMS(Cart)=  0.00303017 RMS(Int)=  0.01892743
+ Iteration  4 RMS(Cart)=  0.00178180 RMS(Int)=  0.02059341
+ Iteration  5 RMS(Cart)=  0.00104819 RMS(Int)=  0.02165472
+ Iteration  6 RMS(Cart)=  0.00061677 RMS(Int)=  0.02230312
+ Iteration  7 RMS(Cart)=  0.00036297 RMS(Int)=  0.02269223
+ Iteration  8 RMS(Cart)=  0.00021362 RMS(Int)=  0.02292371
+ Iteration  9 RMS(Cart)=  0.00012573 RMS(Int)=  0.02306078
+ Iteration 10 RMS(Cart)=  0.00007400 RMS(Int)=  0.02314173
+ Iteration 11 RMS(Cart)=  0.00004356 RMS(Int)=  0.02318948
+ Iteration 12 RMS(Cart)=  0.00002564 RMS(Int)=  0.02321762
+ Iteration 13 RMS(Cart)=  0.00001509 RMS(Int)=  0.02323419
+ Iteration 14 RMS(Cart)=  0.00000888 RMS(Int)=  0.02324395
+ Iteration 15 RMS(Cart)=  0.00000523 RMS(Int)=  0.02324970
+ Iteration 16 RMS(Cart)=  0.00000308 RMS(Int)=  0.02325308
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.02325507
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.02325624
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02325693
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015123   -0.009138    0.012919
+      2          6           0       -1.515123    0.009138    0.012919
+      3          1           0        0.405204   -0.593457   -0.814857
+      4          1           0        0.395541    0.994019   -0.147459
+      5          1           0        0.429268   -0.370842    0.949397
+      6          1           0       -1.905204    0.593457   -0.814857
+      7          1           0       -1.895541   -0.994019   -0.147459
+      8          1           0       -1.929268    0.370842    0.949397
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530354   0.000000
+     3  H    1.085728   2.176233   0.000000
+     4  H    1.084787   2.155538   1.722090   0.000000
+     5  H    1.085972   2.191353   1.778406   1.751306   0.000000
+     6  H    2.176233   1.085728   2.597451   2.428847   3.080945
+     7  H    2.155538   1.084787   2.428847   3.033373   2.645029
+     8  H    2.191353   1.085972   3.080945   2.645029   2.472405
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722090   0.000000
+     8  H    1.778406   1.751306   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.765155    0.005742    0.005843
+      2          6           0       -0.765155    0.005742   -0.005843
+      3          1           0        1.157749   -0.822035    0.588476
+      4          1           0        1.141249   -0.154636   -0.998943
+      5          1           0        1.180854    0.942219    0.365760
+      6          1           0       -1.157749   -0.822035   -0.588476
+      7          1           0       -1.141249   -0.154636    0.998943
+      8          1           0       -1.180854    0.942219   -0.365760
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7754086          20.0796912          19.9052296
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3456112262 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.502263   -0.502263    0.497726   -0.497726 Ang=-119.70 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656881.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271056294     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000126774    0.010821092   -0.004288331
+      2        6           0.000126772   -0.010821092   -0.004288334
+      3        1          -0.000915868   -0.004088850    0.002889351
+      4        1           0.001547329    0.002075210    0.003844578
+      5        1          -0.001004884   -0.002949142   -0.002445597
+      6        1           0.000915867    0.004088848    0.002889353
+      7        1          -0.001547329   -0.002075207    0.003844578
+      8        1           0.001004886    0.002949140   -0.002445600
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.010821092 RMS     0.004067938
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004936424 RMS     0.002134301
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01565   0.05478   0.05932   0.05967   0.14882
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16521   0.18871
+     Eigenvalues ---    0.34979   0.41107   0.47191   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.48184214D-03 EMin= 1.56505547D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05176710 RMS(Int)=  0.00222272
+ Iteration  2 RMS(Cart)=  0.00212626 RMS(Int)=  0.00051128
+ Iteration  3 RMS(Cart)=  0.00000309 RMS(Int)=  0.00051128
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051128
+ Iteration  1 RMS(Cart)=  0.00001639 RMS(Int)=  0.00002813
+ Iteration  2 RMS(Cart)=  0.00000967 RMS(Int)=  0.00003135
+ Iteration  3 RMS(Cart)=  0.00000570 RMS(Int)=  0.00003571
+ Iteration  4 RMS(Cart)=  0.00000336 RMS(Int)=  0.00003886
+ Iteration  5 RMS(Cart)=  0.00000198 RMS(Int)=  0.00004087
+ Iteration  6 RMS(Cart)=  0.00000117 RMS(Int)=  0.00004211
+ Iteration  7 RMS(Cart)=  0.00000069 RMS(Int)=  0.00004285
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89195  -0.00057   0.00000  -0.00467  -0.00467   2.88728
+    R2        2.05173  -0.00033   0.00000  -0.00022  -0.00022   2.05151
+    R3        2.04995   0.00189   0.00000   0.00130   0.00130   2.05125
+    R4        2.05219  -0.00151   0.00000  -0.00043  -0.00043   2.05176
+    R5        2.05173  -0.00033   0.00000  -0.00022  -0.00022   2.05151
+    R6        2.04995   0.00189   0.00000   0.00130   0.00130   2.05125
+    R7        2.05219  -0.00151   0.00000  -0.00043  -0.00043   2.05176
+    A1        1.94516  -0.00127   0.00000  -0.00311  -0.00408   1.94109
+    A2        1.91730   0.00290   0.00000   0.02891   0.02870   1.94601
+    A3        1.96634  -0.00189   0.00000  -0.02840  -0.02886   1.93748
+    A4        1.83275   0.00246   0.00000   0.04923   0.04856   1.88131
+    A5        1.91898  -0.00139   0.00000  -0.04169  -0.04285   1.87613
+    A6        1.87733  -0.00045   0.00000   0.00118   0.00146   1.87880
+    A7        1.94516  -0.00127   0.00000  -0.00311  -0.00408   1.94109
+    A8        1.91730   0.00290   0.00000   0.02891   0.02870   1.94601
+    A9        1.96634  -0.00189   0.00000  -0.02840  -0.02886   1.93748
+   A10        1.83275   0.00246   0.00000   0.04923   0.04856   1.88131
+   A11        1.91898  -0.00139   0.00000  -0.04169  -0.04285   1.87613
+   A12        1.87733  -0.00045   0.00000   0.00118   0.00146   1.87880
+    D1       -1.22173  -0.00494   0.00000   0.00000   0.00001  -1.22173
+    D2        0.80209  -0.00089   0.00000   0.07628   0.07656   0.87865
+    D3        2.89468  -0.00070   0.00000   0.07905   0.07870   2.97338
+    D4        0.80209  -0.00089   0.00000   0.07628   0.07656   0.87865
+    D5        2.82591   0.00315   0.00000   0.15256   0.15312   2.97903
+    D6       -1.36468   0.00335   0.00000   0.15533   0.15525  -1.20942
+    D7        2.89468  -0.00070   0.00000   0.07905   0.07870   2.97338
+    D8       -1.36468   0.00335   0.00000   0.15533   0.15525  -1.20942
+    D9        0.72792   0.00354   0.00000   0.15810   0.15739   0.88531
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003000     0.000450     NO
+ RMS     Force            0.001591     0.000300     NO
+ Maximum Displacement     0.121398     0.001800     NO
+ RMS     Displacement     0.051714     0.001200     NO
+ Predicted change in Energy=-1.404349D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013901    0.007864   -0.001218
+      2          6           0       -1.513901   -0.007864   -0.001218
+      3          1           0        0.412722   -0.568538   -0.830228
+      4          1           0        0.401313    1.018531   -0.083218
+      5          1           0        0.407608   -0.422257    0.914663
+      6          1           0       -1.912722    0.568538   -0.830228
+      7          1           0       -1.901313   -1.018531   -0.083218
+      8          1           0       -1.907608    0.422257    0.914663
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527883   0.000000
+     3  H    1.085613   2.171057   0.000000
+     4  H    1.085477   2.174455   1.754121   0.000000
+     5  H    1.085747   2.168584   1.751019   1.752619   0.000000
+     6  H    2.171057   1.085613   2.588558   2.472909   3.067613
+     7  H    2.174455   1.085477   2.472909   3.074363   2.585039
+     8  H    2.168584   1.085747   3.067613   2.585039   2.464433
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754121   0.000000
+     8  H    1.751019   1.752619   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.763941   -0.000541
+      2          6           0       -0.000000   -0.763941   -0.000541
+      3          1           0        0.580476    1.156808   -0.829551
+      4          1           0       -1.006625    1.161737   -0.082541
+      5          1           0        0.434151    1.153200    0.915339
+      6          1           0       -0.580476   -1.156808   -0.829551
+      7          1           0        1.006625   -1.161737   -0.082541
+      8          1           0       -0.434151   -1.153200    0.915339
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6289843          20.0591210          20.0496317
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3753338523 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.501852   -0.501852   -0.498142   -0.498142 Ang=-119.75 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284442471     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000263568   -0.001573531    0.000387919
+      2        6          -0.000263568    0.001573531    0.000387919
+      3        1           0.000103891    0.000834325   -0.000513409
+      4        1          -0.000383198    0.000072428    0.000427925
+      5        1           0.000228441   -0.000341399   -0.000302435
+      6        1          -0.000103891   -0.000834325   -0.000513409
+      7        1           0.000383198   -0.000072428    0.000427925
+      8        1          -0.000228441    0.000341399   -0.000302435
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001573531 RMS     0.000595948
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000890386 RMS     0.000365060
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.34D-03 DEPred=-1.40D-03 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 3.64D-01 DXNew= 2.1585D+00 1.0912D+00
+ Trust test= 9.53D-01 RLast= 3.64D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01640   0.05718   0.05778   0.05934   0.14862
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16546   0.19210
+     Eigenvalues ---    0.34978   0.41106   0.47179   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.39321356D-05 EMin= 1.63974042D-02
+ Quartic linear search produced a step of  0.07753.
+ Iteration  1 RMS(Cart)=  0.00527274 RMS(Int)=  0.00004523
+ Iteration  2 RMS(Cart)=  0.00001993 RMS(Int)=  0.00004050
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004050
+ Iteration  1 RMS(Cart)=  0.00000166 RMS(Int)=  0.00000285
+ Iteration  2 RMS(Cart)=  0.00000098 RMS(Int)=  0.00000317
+ ClnCor:  largest displacement from symmetrization is 4.65D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88728   0.00020  -0.00036   0.00075   0.00039   2.88767
+    R2        2.05151  -0.00001  -0.00002  -0.00005  -0.00007   2.05144
+    R3        2.05125  -0.00010   0.00010  -0.00058  -0.00048   2.05078
+    R4        2.05176  -0.00004  -0.00003   0.00018   0.00014   2.05191
+    R5        2.05151  -0.00001  -0.00002  -0.00005  -0.00007   2.05144
+    R6        2.05125  -0.00010   0.00010  -0.00058  -0.00048   2.05078
+    R7        2.05176  -0.00004  -0.00003   0.00018   0.00014   2.05191
+    A1        1.94109   0.00022  -0.00032   0.00172   0.00132   1.94241
+    A2        1.94601  -0.00073   0.00223  -0.00392  -0.00171   1.94430
+    A3        1.93748   0.00052  -0.00224   0.00217  -0.00010   1.93737
+    A4        1.88131  -0.00000   0.00376   0.00258   0.00629   1.88761
+    A5        1.87613  -0.00007  -0.00332  -0.00281  -0.00622   1.86991
+    A6        1.87880   0.00007   0.00011   0.00026   0.00040   1.87919
+    A7        1.94109   0.00022  -0.00032   0.00172   0.00132   1.94241
+    A8        1.94601  -0.00073   0.00223  -0.00392  -0.00171   1.94430
+    A9        1.93748   0.00052  -0.00224   0.00217  -0.00010   1.93737
+   A10        1.88131  -0.00000   0.00376   0.00258   0.00629   1.88761
+   A11        1.87613  -0.00007  -0.00332  -0.00281  -0.00622   1.86991
+   A12        1.87880   0.00007   0.00011   0.00026   0.00040   1.87919
+    D1       -1.22173   0.00089   0.00000   0.00000   0.00000  -1.22172
+    D2        0.87865   0.00054   0.00594   0.00179   0.00775   0.88641
+    D3        2.97338   0.00049   0.00610   0.00096   0.00704   2.98042
+    D4        0.87865   0.00054   0.00594   0.00179   0.00775   0.88641
+    D5        2.97903   0.00019   0.01187   0.00359   0.01550   2.99453
+    D6       -1.20942   0.00014   0.01204   0.00276   0.01479  -1.19464
+    D7        2.97338   0.00049   0.00610   0.00096   0.00704   2.98042
+    D8       -1.20942   0.00014   0.01204   0.00276   0.01479  -1.19464
+    D9        0.88531   0.00009   0.01220   0.00192   0.01407   0.89938
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000567     0.000450     NO
+ RMS     Force            0.000258     0.000300     YES
+ Maximum Displacement     0.012209     0.001800     NO
+ RMS     Displacement     0.005274     0.001200     NO
+ Predicted change in Energy=-1.414158D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013999    0.008277   -0.002530
+      2          6           0       -1.513999   -0.008277   -0.002530
+      3          1           0        0.414454   -0.567577   -0.831087
+      4          1           0        0.399032    1.020182   -0.076757
+      5          1           0        0.407932   -0.428113    0.910374
+      6          1           0       -1.914454    0.567577   -0.831087
+      7          1           0       -1.899032   -1.020182   -0.076757
+      8          1           0       -1.907932    0.428113    0.910374
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528088   0.000000
+     3  H    1.085577   2.172155   0.000000
+     4  H    1.085225   2.173229   1.757905   0.000000
+     5  H    1.085823   2.168750   1.747048   1.752731   0.000000
+     6  H    2.172155   1.085577   2.590827   2.475092   3.068805
+     7  H    2.173229   1.085225   2.475092   3.073139   2.578189
+     8  H    2.168750   1.085823   3.068805   2.578189   2.469079
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757905   0.000000
+     8  H    1.747048   1.752731   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764044   -0.001124
+      2          6           0       -0.000000   -0.764044   -0.001124
+      3          1           0        0.580158    1.158237   -0.829681
+      4          1           0       -1.007676    1.160016   -0.075352
+      5          1           0        0.440631    1.153227    0.911779
+      6          1           0       -0.580158   -1.158237   -0.829681
+      7          1           0        1.007676   -1.160016   -0.075352
+      8          1           0       -0.440631   -1.153227    0.911779
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6293276          20.0690128          20.0357619
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748391743 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000183 Ang=   0.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577839     A.U. after    7 cycles
+            NFock=  7  Conv=0.98D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000032081   -0.002090982    0.000973186
+      2        6          -0.000032081    0.002090982    0.000973186
+      3        1          -0.000020865    0.001450533   -0.001016926
+      4        1           0.000042449   -0.000038414    0.000005017
+      5        1          -0.000004513    0.000008563    0.000038724
+      6        1           0.000020865   -0.001450533   -0.001016926
+      7        1          -0.000042449    0.000038414    0.000005017
+      8        1           0.000004513   -0.000008563    0.000038724
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002090982 RMS     0.000839833
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001370316 RMS     0.000405336
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.35D-05 DEPred=-1.41D-05 R= 9.57D-01
+ TightC=F SS=  1.41D+00  RLast= 3.55D-02 DXNew= 2.1585D+00 1.0657D-01
+ Trust test= 9.57D-01 RLast= 3.55D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01630   0.05708   0.05791   0.05940   0.14859
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16683   0.19930
+     Eigenvalues ---    0.34913   0.41114   0.47182   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.14759809D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99307    0.00693
+ Iteration  1 RMS(Cart)=  0.00019455 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000111
+ ClnCor:  largest displacement from symmetrization is 4.71D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88767   0.00004  -0.00000   0.00009   0.00009   2.88776
+    R2        2.05144  -0.00000   0.00000   0.00000   0.00000   2.05144
+    R3        2.05078  -0.00002   0.00000  -0.00005  -0.00005   2.05073
+    R4        2.05191   0.00003  -0.00000   0.00006   0.00006   2.05196
+    R5        2.05144  -0.00000   0.00000   0.00000   0.00000   2.05144
+    R6        2.05078  -0.00002   0.00000  -0.00005  -0.00005   2.05073
+    R7        2.05191   0.00003  -0.00000   0.00006   0.00006   2.05196
+    A1        1.94241  -0.00002  -0.00001  -0.00003  -0.00004   1.94237
+    A2        1.94430  -0.00017   0.00001   0.00036   0.00038   1.94467
+    A3        1.93737   0.00021   0.00000  -0.00019  -0.00019   1.93719
+    A4        1.88761  -0.00049  -0.00004  -0.00012  -0.00016   1.88744
+    A5        1.86991   0.00049   0.00004   0.00013   0.00017   1.87008
+    A6        1.87919  -0.00003  -0.00000  -0.00017  -0.00017   1.87902
+    A7        1.94241  -0.00002  -0.00001  -0.00003  -0.00004   1.94237
+    A8        1.94430  -0.00017   0.00001   0.00036   0.00038   1.94467
+    A9        1.93737   0.00021   0.00000  -0.00019  -0.00019   1.93719
+   A10        1.88761  -0.00049  -0.00004  -0.00012  -0.00016   1.88744
+   A11        1.86991   0.00049   0.00004   0.00013   0.00017   1.87008
+   A12        1.87919  -0.00003  -0.00000  -0.00017  -0.00017   1.87902
+    D1       -1.22172   0.00137  -0.00000   0.00000  -0.00000  -1.22173
+    D2        0.88641   0.00062  -0.00005   0.00008   0.00002   0.88643
+    D3        2.98042   0.00062  -0.00005  -0.00002  -0.00007   2.98035
+    D4        0.88641   0.00062  -0.00005   0.00008   0.00002   0.88643
+    D5        2.99453  -0.00013  -0.00011   0.00015   0.00004   2.99458
+    D6       -1.19464  -0.00013  -0.00010   0.00006  -0.00004  -1.19468
+    D7        2.98042   0.00062  -0.00005  -0.00002  -0.00007   2.98035
+    D8       -1.19464  -0.00013  -0.00010   0.00006  -0.00004  -1.19468
+    D9        0.89938  -0.00013  -0.00010  -0.00004  -0.00013   0.89924
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000078     0.000450     YES
+ RMS     Force            0.000030     0.000300     YES
+ Maximum Displacement     0.000541     0.001800     YES
+ RMS     Displacement     0.000195     0.001200     YES
+ Predicted change in Energy=-4.730939D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0852         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2919         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.3999         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              111.0033         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              108.1518         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              107.1379         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.6699         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2919         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.3999         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              111.0033         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              108.1518         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              107.1379         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.6699         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -69.9996         -DE/DX =    0.0014              !
+ ! D2    D(3,1,2,7)             50.7873         -DE/DX =    0.0006              !
+ ! D3    D(3,1,2,8)            170.7654         -DE/DX =    0.0006              !
+ ! D4    D(4,1,2,6)             50.7873         -DE/DX =    0.0006              !
+ ! D5    D(4,1,2,7)            171.5742         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)            -68.4477         -DE/DX =   -0.0001              !
+ ! D7    D(5,1,2,6)            170.7654         -DE/DX =    0.0006              !
+ ! D8    D(5,1,2,7)            -68.4477         -DE/DX =   -0.0001              !
+ ! D9    D(5,1,2,8)             51.5305         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01474691 RMS(Int)=  0.02533107
+ Iteration  2 RMS(Cart)=  0.00055991 RMS(Int)=  0.02532693
+ Iteration  3 RMS(Cart)=  0.00001232 RMS(Int)=  0.02532693
+ Iteration  4 RMS(Cart)=  0.00000038 RMS(Int)=  0.02532693
+ Iteration  1 RMS(Cart)=  0.00862150 RMS(Int)=  0.01493114
+ Iteration  2 RMS(Cart)=  0.00506217 RMS(Int)=  0.01663601
+ Iteration  3 RMS(Cart)=  0.00297650 RMS(Int)=  0.01894881
+ Iteration  4 RMS(Cart)=  0.00175139 RMS(Int)=  0.02061872
+ Iteration  5 RMS(Cart)=  0.00103092 RMS(Int)=  0.02168321
+ Iteration  6 RMS(Cart)=  0.00060695 RMS(Int)=  0.02233393
+ Iteration  7 RMS(Cart)=  0.00035738 RMS(Int)=  0.02272466
+ Iteration  8 RMS(Cart)=  0.00021044 RMS(Int)=  0.02295722
+ Iteration  9 RMS(Cart)=  0.00012393 RMS(Int)=  0.02309500
+ Iteration 10 RMS(Cart)=  0.00007298 RMS(Int)=  0.02317642
+ Iteration 11 RMS(Cart)=  0.00004298 RMS(Int)=  0.02322447
+ Iteration 12 RMS(Cart)=  0.00002531 RMS(Int)=  0.02325279
+ Iteration 13 RMS(Cart)=  0.00001490 RMS(Int)=  0.02326949
+ Iteration 14 RMS(Cart)=  0.00000878 RMS(Int)=  0.02327932
+ Iteration 15 RMS(Cart)=  0.00000517 RMS(Int)=  0.02328512
+ Iteration 16 RMS(Cart)=  0.00000304 RMS(Int)=  0.02328853
+ Iteration 17 RMS(Cart)=  0.00000179 RMS(Int)=  0.02329054
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.02329172
+ Iteration 19 RMS(Cart)=  0.00000062 RMS(Int)=  0.02329242
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014000   -0.011815    0.013280
+      2          6           0       -1.514000    0.011815    0.013280
+      3          1           0        0.401361   -0.523550   -0.862586
+      4          1           0        0.394247    1.001214   -0.069508
+      5          1           0        0.427707   -0.445373    0.918814
+      6          1           0       -1.901361    0.523550   -0.862586
+      7          1           0       -1.894247   -1.001214   -0.069508
+      8          1           0       -1.927707    0.445373    0.918814
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528183   0.000000
+     3  H    1.085847   2.173100   0.000000
+     4  H    1.085205   2.151086   1.718699   0.000000
+     5  H    1.085872   2.190716   1.783310   1.752288   0.000000
+     6  H    2.173100   1.085847   2.529614   2.475268   3.088164
+     7  H    2.151086   1.085205   2.475268   3.040876   2.584030
+     8  H    2.190716   1.085872   3.088164   2.584030   2.518214
+                    6          7          8
+     6  H    0.000000
+     7  H    1.718699   0.000000
+     8  H    1.783310   1.752288   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764091    0.005902
+      2          6           0       -0.000000   -0.764091    0.005902
+      3          1           0        0.505684    1.159319   -0.869964
+      4          1           0       -1.018787    1.128629   -0.076886
+      5          1           0        0.427109    1.184452    0.911436
+      6          1           0       -0.505684   -1.159319   -0.869964
+      7          1           0        1.018787   -1.128629   -0.076886
+      8          1           0       -0.427109   -1.184452    0.911436
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6831265          20.1412720          19.9520110
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3729447614 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999960    0.000000    0.000000   -0.008901 Ang=  -1.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2274685783     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000051854    0.013105912   -0.004524135
+      2        6          -0.000051854   -0.013105912   -0.004524135
+      3        1          -0.000873333   -0.005507888    0.003249524
+      4        1           0.001637710    0.001784264    0.003933106
+      5        1          -0.001021460   -0.002684656   -0.002658495
+      6        1           0.000873333    0.005507888    0.003249524
+      7        1          -0.001637710   -0.001784264    0.003933106
+      8        1           0.001021460    0.002684656   -0.002658495
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013105912 RMS     0.004748225
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006041341 RMS     0.002365037
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01628   0.05455   0.05939   0.06009   0.14879
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16693   0.19942
+     Eigenvalues ---    0.34924   0.41115   0.47182   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.34329782D-03 EMin= 1.62793410D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04916753 RMS(Int)=  0.00199805
+ Iteration  2 RMS(Cart)=  0.00192580 RMS(Int)=  0.00045887
+ Iteration  3 RMS(Cart)=  0.00000258 RMS(Int)=  0.00045886
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045886
+ Iteration  1 RMS(Cart)=  0.00001247 RMS(Int)=  0.00002184
+ Iteration  2 RMS(Cart)=  0.00000736 RMS(Int)=  0.00002434
+ Iteration  3 RMS(Cart)=  0.00000434 RMS(Int)=  0.00002773
+ Iteration  4 RMS(Cart)=  0.00000256 RMS(Int)=  0.00003017
+ Iteration  5 RMS(Cart)=  0.00000151 RMS(Int)=  0.00003174
+ Iteration  6 RMS(Cart)=  0.00000089 RMS(Int)=  0.00003269
+ ClnCor:  largest displacement from symmetrization is 3.78D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88785  -0.00031   0.00000  -0.00246  -0.00246   2.88538
+    R2        2.05195  -0.00034   0.00000  -0.00034  -0.00034   2.05161
+    R3        2.05074   0.00194   0.00000   0.00095   0.00095   2.05169
+    R4        2.05200  -0.00153   0.00000  -0.00037  -0.00037   2.05163
+    R5        2.05195  -0.00034   0.00000  -0.00034  -0.00034   2.05161
+    R6        2.05074   0.00194   0.00000   0.00095   0.00095   2.05169
+    R7        2.05200  -0.00153   0.00000  -0.00037  -0.00037   2.05163
+    A1        1.94333  -0.00117   0.00000  -0.00212  -0.00299   1.94034
+    A2        1.91337   0.00319   0.00000   0.02743   0.02723   1.94061
+    A3        1.96830  -0.00211   0.00000  -0.02603  -0.02644   1.94186
+    A4        1.82699   0.00277   0.00000   0.04719   0.04657   1.87356
+    A5        1.92685  -0.00173   0.00000  -0.04089  -0.04191   1.88494
+    A6        1.87847  -0.00048   0.00000   0.00091   0.00116   1.87962
+    A7        1.94333  -0.00117   0.00000  -0.00212  -0.00299   1.94034
+    A8        1.91337   0.00319   0.00000   0.02743   0.02723   1.94061
+    A9        1.96830  -0.00211   0.00000  -0.02603  -0.02644   1.94186
+   A10        1.82699   0.00277   0.00000   0.04719   0.04657   1.87356
+   A11        1.92685  -0.00173   0.00000  -0.04089  -0.04191   1.88494
+   A12        1.87847  -0.00048   0.00000   0.00091   0.00116   1.87962
+    D1       -1.04720  -0.00604   0.00000   0.00000   0.00001  -1.04719
+    D2        0.96611  -0.00142   0.00000   0.07286   0.07312   1.03923
+    D3        3.05872  -0.00121   0.00000   0.07593   0.07562   3.13433
+    D4        0.96611  -0.00142   0.00000   0.07286   0.07312   1.03923
+    D5        2.97943   0.00320   0.00000   0.14572   0.14622   3.12565
+    D6       -1.21116   0.00342   0.00000   0.14878   0.14872  -1.06244
+    D7        3.05872  -0.00121   0.00000   0.07593   0.07562   3.13433
+    D8       -1.21116   0.00342   0.00000   0.14878   0.14872  -1.06244
+    D9        0.88145   0.00363   0.00000   0.15185   0.15122   1.03267
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002956     0.000450     NO
+ RMS     Force            0.001585     0.000300     NO
+ Maximum Displacement     0.118428     0.001800     NO
+ RMS     Displacement     0.049126     0.001200     NO
+ Predicted change in Energy=-1.313766D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013422    0.005084    0.001233
+      2          6           0       -1.513422   -0.005084    0.001233
+      3          1           0        0.408918   -0.498478   -0.875512
+      4          1           0        0.399091    1.019950   -0.006839
+      5          1           0        0.410411   -0.491798    0.881118
+      6          1           0       -1.908918    0.498478   -0.875512
+      7          1           0       -1.899091   -1.019950   -0.006839
+      8          1           0       -1.910411    0.491798    0.881118
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.526879   0.000000
+     3  H    1.085667   2.169680   0.000000
+     4  H    1.085706   2.169900   1.749375   0.000000
+     5  H    1.085675   2.170765   1.756643   1.753276   0.000000
+     6  H    2.169680   1.085667   2.523150   2.520601   3.073383
+     7  H    2.169900   1.085706   2.520601   3.072920   2.530062
+     8  H    2.170765   1.085675   3.073383   2.530062   2.520650
+                    6          7          8
+     6  H    0.000000
+     7  H    1.749375   0.000000
+     8  H    1.756643   1.753276   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763439    0.000548
+      2          6           0       -0.000000   -0.763439    0.000548
+      3          1           0        0.506185    1.155573   -0.876196
+      4          1           0       -1.012275    1.155858   -0.007524
+      5          1           0        0.499515    1.157110    0.880433
+      6          1           0       -0.506185   -1.155573   -0.876196
+      7          1           0        1.012275   -1.155858   -0.007524
+      8          1           0       -0.499515   -1.157110    0.880433
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5805171          20.0895935          20.0694787
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3876557706 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999972   -0.000000    0.000000    0.007487 Ang=   0.86 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287429506     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000304022    0.000814164   -0.000471726
+      2        6          -0.000304022   -0.000814164   -0.000471726
+      3        1           0.000029944   -0.000598448    0.000408187
+      4        1          -0.000138434    0.000108159    0.000453394
+      5        1           0.000105459   -0.000222959   -0.000389855
+      6        1          -0.000029944    0.000598448    0.000408187
+      7        1           0.000138434   -0.000108159    0.000453394
+      8        1          -0.000105459    0.000222959   -0.000389855
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000814164 RMS     0.000403394
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000523967 RMS     0.000238036
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.27D-03 DEPred=-1.31D-03 R= 9.70D-01
+ TightC=F SS=  1.41D+00  RLast= 3.48D-01 DXNew= 2.1585D+00 1.0452D+00
+ Trust test= 9.70D-01 RLast= 3.48D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01683   0.05736   0.05772   0.05937   0.14866
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16691   0.20120
+     Eigenvalues ---    0.34933   0.41115   0.47089   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.64058781D-06 EMin= 1.68287413D-02
+ Quartic linear search produced a step of  0.09218.
+ Iteration  1 RMS(Cart)=  0.00513002 RMS(Int)=  0.00004866
+ Iteration  2 RMS(Cart)=  0.00001965 RMS(Int)=  0.00004454
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004454
+ Iteration  1 RMS(Cart)=  0.00000169 RMS(Int)=  0.00000296
+ Iteration  2 RMS(Cart)=  0.00000100 RMS(Int)=  0.00000330
+ ClnCor:  largest displacement from symmetrization is 2.28D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88538   0.00030  -0.00023   0.00105   0.00082   2.88621
+    R2        2.05161  -0.00004  -0.00003  -0.00010  -0.00013   2.05148
+    R3        2.05169   0.00005   0.00009  -0.00031  -0.00022   2.05146
+    R4        2.05163  -0.00018  -0.00003  -0.00011  -0.00014   2.05148
+    R5        2.05161  -0.00004  -0.00003  -0.00010  -0.00013   2.05148
+    R6        2.05169   0.00005   0.00009  -0.00031  -0.00022   2.05146
+    R7        2.05163  -0.00018  -0.00003  -0.00011  -0.00014   2.05148
+    A1        1.94034   0.00007  -0.00028   0.00090   0.00054   1.94088
+    A2        1.94061  -0.00015   0.00251  -0.00229   0.00019   1.94080
+    A3        1.94186   0.00013  -0.00244   0.00158  -0.00090   1.94096
+    A4        1.87356   0.00038   0.00429   0.00160   0.00583   1.87939
+    A5        1.88494  -0.00042  -0.00386  -0.00161  -0.00557   1.87938
+    A6        1.87962  -0.00002   0.00011  -0.00020  -0.00007   1.87956
+    A7        1.94034   0.00007  -0.00028   0.00090   0.00054   1.94088
+    A8        1.94061  -0.00015   0.00251  -0.00229   0.00019   1.94080
+    A9        1.94186   0.00013  -0.00244   0.00158  -0.00090   1.94096
+   A10        1.87356   0.00038   0.00429   0.00160   0.00583   1.87939
+   A11        1.88494  -0.00042  -0.00386  -0.00161  -0.00557   1.87938
+   A12        1.87962  -0.00002   0.00011  -0.00020  -0.00007   1.87956
+    D1       -1.04719  -0.00052   0.00000   0.00000   0.00000  -1.04719
+    D2        1.03923  -0.00009   0.00674   0.00109   0.00786   1.04708
+    D3        3.13433  -0.00013   0.00697   0.00036   0.00730  -3.14156
+    D4        1.03923  -0.00009   0.00674   0.00109   0.00786   1.04708
+    D5        3.12565   0.00034   0.01348   0.00218   0.01571   3.14136
+    D6       -1.06244   0.00030   0.01371   0.00145   0.01515  -1.04728
+    D7        3.13433  -0.00013   0.00697   0.00036   0.00730  -3.14156
+    D8       -1.06244   0.00030   0.01371   0.00145   0.01515  -1.04728
+    D9        1.03267   0.00026   0.01394   0.00071   0.01459   1.04726
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000302     0.000450     YES
+ RMS     Force            0.000184     0.000300     YES
+ Maximum Displacement     0.012776     0.001800     NO
+ RMS     Displacement     0.005130     0.001200     NO
+ Predicted change in Energy=-1.210238D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013633    0.006077    0.000042
+      2          6           0       -1.513633   -0.006077    0.000042
+      3          1           0        0.410300   -0.496830   -0.876466
+      4          1           0        0.398139    1.021290   -0.000078
+      5          1           0        0.410384   -0.496844    0.876502
+      6          1           0       -1.910300    0.496830   -0.876466
+      7          1           0       -1.898139   -1.021290   -0.000078
+      8          1           0       -1.910384    0.496844    0.876502
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527315   0.000000
+     3  H    1.085599   2.170397   0.000000
+     4  H    1.085588   2.170336   1.752966   0.000000
+     5  H    1.085599   2.170456   1.752968   1.753076   0.000000
+     6  H    2.170397   1.085599   2.524389   2.524283   3.073412
+     7  H    2.170336   1.085588   2.524283   3.073277   2.524424
+     8  H    2.170456   1.085599   3.073412   2.524424   2.524556
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752966   0.000000
+     8  H    1.752968   1.753076   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763657    0.000018
+      2          6           0        0.000000   -0.763657    0.000018
+      3          1           0        0.506048    1.156309   -0.876489
+      4          1           0       -1.012121    1.156230   -0.000101
+      5          1           0        0.506063    1.156394    0.876479
+      6          1           0       -0.506048   -1.156309   -0.876489
+      7          1           0        1.012121   -1.156230   -0.000101
+      8          1           0       -0.506063   -1.156394    0.876479
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5899321          20.0720930          20.0718948
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3843310162 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000440 Ang=   0.05 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287550063     A.U. after    7 cycles
+            NFock=  7  Conv=0.74D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000013685    0.000006306   -0.000014126
+      2        6          -0.000013685   -0.000006306   -0.000014126
+      3        1           0.000006214    0.000001423    0.000001742
+      4        1           0.000024095   -0.000002721    0.000011974
+      5        1           0.000005792    0.000013259    0.000000410
+      6        1          -0.000006214   -0.000001423    0.000001742
+      7        1          -0.000024095    0.000002721    0.000011974
+      8        1          -0.000005792   -0.000013259    0.000000410
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000024095 RMS     0.000010844
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000049930 RMS     0.000014601
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.21D-05 DEPred=-1.21D-05 R= 9.96D-01
+ TightC=F SS=  1.41D+00  RLast= 3.58D-02 DXNew= 2.1585D+00 1.0741D-01
+ Trust test= 9.96D-01 RLast= 3.58D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01684   0.05754   0.05755   0.05938   0.14863
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16708   0.20235
+     Eigenvalues ---    0.34798   0.41122   0.47069   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.12555719D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00563   -0.00563
+ Iteration  1 RMS(Cart)=  0.00010521 RMS(Int)=  0.00000002
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
+ Iteration  1 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000103
+ ClnCor:  largest displacement from symmetrization is 3.45D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88621   0.00005   0.00000   0.00010   0.00011   2.88632
+    R2        2.05148   0.00000  -0.00000   0.00000   0.00000   2.05148
+    R3        2.05146   0.00001  -0.00000   0.00001   0.00001   2.05147
+    R4        2.05148  -0.00000  -0.00000  -0.00001  -0.00001   2.05148
+    R5        2.05148   0.00000  -0.00000   0.00000   0.00000   2.05148
+    R6        2.05146   0.00001  -0.00000   0.00001   0.00001   2.05147
+    R7        2.05148  -0.00000  -0.00000  -0.00001  -0.00001   2.05148
+    A1        1.94088   0.00000   0.00000   0.00005   0.00005   1.94093
+    A2        1.94080   0.00003   0.00000   0.00014   0.00014   1.94094
+    A3        1.94096   0.00000  -0.00001  -0.00000  -0.00001   1.94095
+    A4        1.87939  -0.00001   0.00003  -0.00005  -0.00001   1.87937
+    A5        1.87938  -0.00000  -0.00003   0.00002  -0.00001   1.87937
+    A6        1.87956  -0.00002  -0.00000  -0.00017  -0.00017   1.87939
+    A7        1.94088   0.00000   0.00000   0.00005   0.00005   1.94093
+    A8        1.94080   0.00003   0.00000   0.00014   0.00014   1.94094
+    A9        1.94096   0.00000  -0.00001  -0.00000  -0.00001   1.94095
+   A10        1.87939  -0.00001   0.00003  -0.00005  -0.00001   1.87937
+   A11        1.87938  -0.00000  -0.00003   0.00002  -0.00001   1.87937
+   A12        1.87956  -0.00002  -0.00000  -0.00017  -0.00017   1.87939
+    D1       -1.04719  -0.00000   0.00000   0.00000  -0.00000  -1.04719
+    D2        1.04708   0.00000   0.00004   0.00006   0.00011   1.04719
+    D3       -3.14156  -0.00000   0.00004  -0.00006  -0.00002  -3.14158
+    D4        1.04708   0.00000   0.00004   0.00006   0.00011   1.04719
+    D5        3.14136   0.00001   0.00009   0.00013   0.00022   3.14157
+    D6       -1.04728   0.00000   0.00009   0.00001   0.00009  -1.04719
+    D7       -3.14156  -0.00000   0.00004  -0.00006  -0.00002  -3.14158
+    D8       -1.04728   0.00000   0.00009   0.00001   0.00009  -1.04719
+    D9        1.04726  -0.00000   0.00008  -0.00012  -0.00004   1.04723
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000050     0.000450     YES
+ RMS     Force            0.000015     0.000300     YES
+ Maximum Displacement     0.000276     0.001800     YES
+ RMS     Displacement     0.000105     0.001200     YES
+ Predicted change in Energy=-1.286838D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2041         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1999         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.2089         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6809         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.6803         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6907         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2041         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1999         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.2089         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6809         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.6803         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6907         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -59.9996         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)             59.9934         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)           -179.9979         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)             59.9934         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)            179.9864         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)            -60.0049         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)           -179.9979         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)            -60.0049         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)             60.0037         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01445819 RMS(Int)=  0.02533587
+ Iteration  2 RMS(Cart)=  0.00057758 RMS(Int)=  0.02533169
+ Iteration  3 RMS(Cart)=  0.00001211 RMS(Int)=  0.02533169
+ Iteration  4 RMS(Cart)=  0.00000039 RMS(Int)=  0.02533169
+ Iteration  1 RMS(Cart)=  0.00845958 RMS(Int)=  0.01493776
+ Iteration  2 RMS(Cart)=  0.00497038 RMS(Int)=  0.01664294
+ Iteration  3 RMS(Cart)=  0.00292376 RMS(Int)=  0.01895704
+ Iteration  4 RMS(Cart)=  0.00172080 RMS(Int)=  0.02062814
+ Iteration  5 RMS(Cart)=  0.00101307 RMS(Int)=  0.02169348
+ Iteration  6 RMS(Cart)=  0.00059649 RMS(Int)=  0.02234476
+ Iteration  7 RMS(Cart)=  0.00035124 RMS(Int)=  0.02273582
+ Iteration  8 RMS(Cart)=  0.00020684 RMS(Int)=  0.02296858
+ Iteration  9 RMS(Cart)=  0.00012180 RMS(Int)=  0.02310649
+ Iteration 10 RMS(Cart)=  0.00007173 RMS(Int)=  0.02318798
+ Iteration 11 RMS(Cart)=  0.00004224 RMS(Int)=  0.02323607
+ Iteration 12 RMS(Cart)=  0.00002488 RMS(Int)=  0.02326443
+ Iteration 13 RMS(Cart)=  0.00001465 RMS(Int)=  0.02328114
+ Iteration 14 RMS(Cart)=  0.00000863 RMS(Int)=  0.02329098
+ Iteration 15 RMS(Cart)=  0.00000508 RMS(Int)=  0.02329678
+ Iteration 16 RMS(Cart)=  0.00000299 RMS(Int)=  0.02330019
+ Iteration 17 RMS(Cart)=  0.00000176 RMS(Int)=  0.02330220
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.02330339
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.02330409
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013563   -0.015119    0.013629
+      2          6           0       -1.513563    0.015119    0.013629
+      3          1           0        0.399107   -0.450455   -0.903395
+      4          1           0        0.394611    1.001378    0.006108
+      5          1           0        0.427669   -0.515232    0.883658
+      6          1           0       -1.899107    0.450455   -0.903395
+      7          1           0       -1.894611   -1.001378    0.006108
+      8          1           0       -1.927669    0.515232    0.883658
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527425   0.000000
+     3  H    1.085861   2.171635   0.000000
+     4  H    1.085597   2.147997   1.713195   0.000000
+     5  H    1.085610   2.192397   1.788456   1.752510   0.000000
+     6  H    2.171635   1.085861   2.468486   2.528211   3.088689
+     7  H    2.147997   1.085597   2.528211   3.041639   2.529706
+     8  H    2.192397   1.085610   3.088689   2.529706   2.570889
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713195   0.000000
+     8  H    1.788456   1.752510   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763713    0.006057
+      2          6           0        0.000000   -0.763713    0.006057
+      3          1           0        0.427618    1.157799   -0.910967
+      4          1           0       -1.023842    1.124562   -0.001463
+      5          1           0        0.491817    1.187638    0.876087
+      6          1           0       -0.427618   -1.157799   -0.910967
+      7          1           0        1.023842   -1.124562   -0.001463
+      8          1           0       -0.491817   -1.187638    0.876087
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6652871          20.1657156          19.9645199
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3831527155 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999956    0.000000   -0.000000   -0.009392 Ang=  -1.08 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271804114     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000287697    0.015904383   -0.004747508
+      2        6          -0.000287697   -0.015904383   -0.004747508
+      3        1          -0.000793179   -0.007312851    0.003542316
+      4        1           0.001707414    0.001508762    0.004048495
+      5        1          -0.001043307   -0.002434848   -0.002843304
+      6        1           0.000793179    0.007312851    0.003542316
+      7        1          -0.001707414   -0.001508762    0.004048495
+      8        1           0.001043307    0.002434848   -0.002843304
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015904383 RMS     0.005619232
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007416894 RMS     0.002681609
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01682   0.05412   0.05936   0.06050   0.14871
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16718   0.20253
+     Eigenvalues ---    0.34801   0.41122   0.47069   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478291000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.26724517D-03 EMin= 1.68153180D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04751436 RMS(Int)=  0.00184962
+ Iteration  2 RMS(Cart)=  0.00179828 RMS(Int)=  0.00042291
+ Iteration  3 RMS(Cart)=  0.00000225 RMS(Int)=  0.00042290
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042290
+ Iteration  1 RMS(Cart)=  0.00000689 RMS(Int)=  0.00001230
+ Iteration  2 RMS(Cart)=  0.00000406 RMS(Int)=  0.00001370
+ Iteration  3 RMS(Cart)=  0.00000240 RMS(Int)=  0.00001561
+ Iteration  4 RMS(Cart)=  0.00000141 RMS(Int)=  0.00001699
+ Iteration  5 RMS(Cart)=  0.00000083 RMS(Int)=  0.00001786
+ ClnCor:  largest displacement from symmetrization is 1.68D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88642   0.00001   0.00000   0.00020   0.00020   2.88661
+    R2        2.05198  -0.00034   0.00000  -0.00049  -0.00049   2.05149
+    R3        2.05148   0.00198   0.00000   0.00131   0.00131   2.05279
+    R4        2.05150  -0.00155   0.00000  -0.00099  -0.00099   2.05052
+    R5        2.05198  -0.00034   0.00000  -0.00049  -0.00049   2.05149
+    R6        2.05148   0.00198   0.00000   0.00131   0.00131   2.05279
+    R7        2.05150  -0.00155   0.00000  -0.00099  -0.00099   2.05052
+    A1        1.94220  -0.00097   0.00000  -0.00042  -0.00124   1.94097
+    A2        1.90964   0.00349   0.00000   0.02680   0.02659   1.93623
+    A3        1.97197  -0.00240   0.00000  -0.02406  -0.02442   1.94755
+    A4        1.81823   0.00319   0.00000   0.04568   0.04503   1.86326
+    A5        1.93551  -0.00219   0.00000  -0.04067  -0.04155   1.89396
+    A6        1.87865  -0.00051   0.00000  -0.00026  -0.00003   1.87862
+    A7        1.94220  -0.00097   0.00000  -0.00042  -0.00124   1.94097
+    A8        1.90964   0.00349   0.00000   0.02680   0.02659   1.93623
+    A9        1.97197  -0.00240   0.00000  -0.02406  -0.02442   1.94755
+   A10        1.81823   0.00319   0.00000   0.04568   0.04503   1.86326
+   A11        1.93551  -0.00219   0.00000  -0.04067  -0.04155   1.89396
+   A12        1.87865  -0.00051   0.00000  -0.00026  -0.00003   1.87862
+    D1       -0.87267  -0.00742   0.00000   0.00000   0.00001  -0.87266
+    D2        1.12712  -0.00204   0.00000   0.07098   0.07123   1.19834
+    D3       -3.06342  -0.00184   0.00000   0.07354   0.07327  -2.99015
+    D4        1.12712  -0.00204   0.00000   0.07098   0.07123   1.19834
+    D5        3.12690   0.00333   0.00000   0.14196   0.14244  -3.01384
+    D6       -1.06364   0.00354   0.00000   0.14452   0.14449  -0.91915
+    D7       -3.06342  -0.00184   0.00000   0.07354   0.07327  -2.99015
+    D8       -1.06364   0.00354   0.00000   0.14452   0.14449  -0.91915
+    D9        1.02901   0.00374   0.00000   0.14709   0.14653   1.17554
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002898     0.000450     NO
+ RMS     Force            0.001582     0.000300     NO
+ Maximum Displacement     0.116902     0.001800     NO
+ RMS     Displacement     0.047476     0.001200     NO
+ Predicted change in Energy=-1.263480D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013763    0.001662    0.003207
+      2          6           0       -1.513763   -0.001662    0.003207
+      3          1           0        0.407435   -0.425199   -0.914040
+      4          1           0        0.399747    1.014994    0.067970
+      5          1           0        0.414184   -0.556955    0.842863
+      6          1           0       -1.907435    0.425199   -0.914040
+      7          1           0       -1.899747   -1.014994    0.067970
+      8          1           0       -1.914184    0.556955    0.842863
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527530   0.000000
+     3  H    1.085601   2.170651   0.000000
+     4  H    1.086288   2.167788   1.743146   0.000000
+     5  H    1.085086   2.174937   1.761850   1.752625   0.000000
+     6  H    2.170651   1.085601   2.466130   2.575906   3.072661
+     7  H    2.167788   1.086288   2.575906   3.067332   2.482848
+     8  H    2.174937   1.085086   3.072661   2.482848   2.581103
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743146   0.000000
+     8  H    1.761850   1.752625   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763765    0.001425
+      2          6           0        0.000000   -0.763765    0.001425
+      3          1           0        0.427716    1.156507   -0.915822
+      4          1           0       -1.012490    1.151953    0.066188
+      5          1           0        0.559487    1.162969    0.841081
+      6          1           0       -0.427716   -1.156507   -0.915822
+      7          1           0        1.012490   -1.151953    0.066188
+      8          1           0       -0.559487   -1.162969    0.841081
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6275534          20.0842378          20.0369038
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3785359376 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999972   -0.000000    0.000000    0.007434 Ang=   0.85 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284400444     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000358880    0.004048019   -0.001318235
+      2        6          -0.000358880   -0.004048019   -0.001318235
+      3        1          -0.000072808   -0.002324514    0.001132908
+      4        1          -0.000087963   -0.000066855    0.000502499
+      5        1           0.000041268   -0.000347969   -0.000317173
+      6        1           0.000072808    0.002324514    0.001132908
+      7        1           0.000087963    0.000066855    0.000502499
+      8        1          -0.000041268    0.000347969   -0.000317173
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004048019 RMS     0.001455829
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002059410 RMS     0.000628729
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.26D-03 DEPred=-1.26D-03 R= 9.97D-01
+ TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 2.1585D+00 1.0152D+00
+ Trust test= 9.97D-01 RLast= 3.38D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01681   0.05677   0.05816   0.05930   0.14867
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16718   0.20304
+     Eigenvalues ---    0.34803   0.41123   0.47074   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.98150641D-06 EMin= 1.68084854D-02
+ Quartic linear search produced a step of  0.12680.
+ Iteration  1 RMS(Cart)=  0.00635371 RMS(Int)=  0.00006694
+ Iteration  2 RMS(Cart)=  0.00003112 RMS(Int)=  0.00005917
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005917
+ Iteration  1 RMS(Cart)=  0.00000162 RMS(Int)=  0.00000289
+ Iteration  2 RMS(Cart)=  0.00000095 RMS(Int)=  0.00000322
+ ClnCor:  largest displacement from symmetrization is 1.14D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88661   0.00024   0.00003   0.00099   0.00102   2.88763
+    R2        2.05149  -0.00007  -0.00006  -0.00014  -0.00020   2.05128
+    R3        2.05279  -0.00006   0.00017  -0.00074  -0.00058   2.05221
+    R4        2.05052  -0.00005  -0.00013   0.00027   0.00014   2.05066
+    R5        2.05149  -0.00007  -0.00006  -0.00014  -0.00020   2.05128
+    R6        2.05279  -0.00006   0.00017  -0.00074  -0.00058   2.05221
+    R7        2.05052  -0.00005  -0.00013   0.00027   0.00014   2.05066
+    A1        1.94097  -0.00009  -0.00016   0.00005  -0.00022   1.94074
+    A2        1.93623   0.00032   0.00337  -0.00160   0.00174   1.93797
+    A3        1.94755  -0.00030  -0.00310   0.00095  -0.00220   1.94535
+    A4        1.86326   0.00090   0.00571   0.00126   0.00688   1.87015
+    A5        1.89396  -0.00080  -0.00527  -0.00091  -0.00630   1.88766
+    A6        1.87862  -0.00001  -0.00000   0.00028   0.00030   1.87892
+    A7        1.94097  -0.00009  -0.00016   0.00005  -0.00022   1.94074
+    A8        1.93623   0.00032   0.00337  -0.00160   0.00174   1.93797
+    A9        1.94755  -0.00030  -0.00310   0.00095  -0.00220   1.94535
+   A10        1.86326   0.00090   0.00571   0.00126   0.00688   1.87015
+   A11        1.89396  -0.00080  -0.00527  -0.00091  -0.00630   1.88766
+   A12        1.87862  -0.00001  -0.00000   0.00028   0.00030   1.87892
+    D1       -0.87266  -0.00206   0.00000   0.00000   0.00000  -0.87266
+    D2        1.19834  -0.00078   0.00903   0.00057   0.00964   1.20798
+    D3       -2.99015  -0.00077   0.00929   0.00047   0.00972  -2.98043
+    D4        1.19834  -0.00078   0.00903   0.00057   0.00964   1.20798
+    D5       -3.01384   0.00051   0.01806   0.00114   0.01927  -2.99457
+    D6       -0.91915   0.00052   0.01832   0.00104   0.01936  -0.89979
+    D7       -2.99015  -0.00077   0.00929   0.00047   0.00972  -2.98043
+    D8       -0.91915   0.00052   0.01832   0.00104   0.01936  -0.89979
+    D9        1.17554   0.00052   0.01858   0.00094   0.01945   1.19498
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000323     0.000450     YES
+ RMS     Force            0.000164     0.000300     YES
+ Maximum Displacement     0.015936     0.001800     NO
+ RMS     Displacement     0.006353     0.001200     NO
+ Predicted change in Energy=-1.757416D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014027    0.003530    0.001959
+      2          6           0       -1.514027   -0.003530    0.001959
+      3          1           0        0.408474   -0.422362   -0.915277
+      4          1           0        0.399195    1.016181    0.076403
+      5          1           0        0.413662   -0.562784    0.836916
+      6          1           0       -1.908474    0.422362   -0.915277
+      7          1           0       -1.899195   -1.016181    0.076403
+      8          1           0       -1.913662    0.562784    0.836916
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528070   0.000000
+     3  H    1.085493   2.170887   0.000000
+     4  H    1.085983   2.169279   1.747261   0.000000
+     5  H    1.085161   2.173914   1.757818   1.752632   0.000000
+     6  H    2.170887   1.085493   2.466132   2.580966   3.071321
+     7  H    2.169279   1.085983   2.580966   3.068076   2.476541
+     8  H    2.173914   1.085161   3.071321   2.476541   2.585217
+                    6          7          8
+     6  H    0.000000
+     7  H    1.747261   0.000000
+     8  H    1.757818   1.752632   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764035    0.000871
+      2          6           0        0.000000   -0.764035    0.000871
+      3          1           0        0.427710    1.156510   -0.916366
+      4          1           0       -1.010860    1.153878    0.075315
+      5          1           0        0.568155    1.161050    0.835827
+      6          1           0       -0.427710   -1.156510   -0.916366
+      7          1           0        1.010860   -1.153878    0.075315
+      8          1           0       -0.568155   -1.161050    0.835827
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6284110          20.0659693          20.0395816
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3750032004 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000828 Ang=   0.09 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577649     A.U. after    8 cycles
+            NFock=  8  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000007257    0.002477285   -0.000774064
+      2        6          -0.000007257   -0.002477285   -0.000774064
+      3        1           0.000012985   -0.001588730    0.000733654
+      4        1           0.000001820   -0.000053870    0.000008901
+      5        1           0.000027903   -0.000008263    0.000031509
+      6        1          -0.000012985    0.001588730    0.000733654
+      7        1          -0.000001820    0.000053870    0.000008901
+      8        1          -0.000027903    0.000008263    0.000031509
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002477285 RMS     0.000903856
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001374345 RMS     0.000406200
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.77D-05 DEPred=-1.76D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.54D-02 DXNew= 2.1585D+00 1.3635D-01
+ Trust test= 1.01D+00 RLast= 4.54D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01666   0.05707   0.05792   0.05931   0.14886
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16704   0.20309
+     Eigenvalues ---    0.34741   0.41130   0.47119   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.15483355D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00631   -0.00631
+ Iteration  1 RMS(Cart)=  0.00010699 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000089
+ ClnCor:  largest displacement from symmetrization is 3.08D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88763   0.00005   0.00001   0.00012   0.00012   2.88776
+    R2        2.05128   0.00001  -0.00000   0.00002   0.00002   2.05130
+    R3        2.05221  -0.00005  -0.00000  -0.00010  -0.00011   2.05210
+    R4        2.05066   0.00004   0.00000   0.00008   0.00008   2.05074
+    R5        2.05128   0.00001  -0.00000   0.00002   0.00002   2.05130
+    R6        2.05221  -0.00005  -0.00000  -0.00010  -0.00011   2.05210
+    R7        2.05066   0.00004   0.00000   0.00008   0.00008   2.05074
+    A1        1.94074  -0.00000  -0.00000   0.00000   0.00000   1.94074
+    A2        1.93797   0.00027   0.00001   0.00011   0.00012   1.93809
+    A3        1.94535  -0.00023  -0.00001   0.00007   0.00006   1.94541
+    A4        1.87015   0.00046   0.00004  -0.00002   0.00002   1.87017
+    A5        1.88766  -0.00046  -0.00004  -0.00000  -0.00004   1.88762
+    A6        1.87892  -0.00002   0.00000  -0.00017  -0.00017   1.87875
+    A7        1.94074  -0.00000  -0.00000   0.00000   0.00000   1.94074
+    A8        1.93797   0.00027   0.00001   0.00011   0.00012   1.93809
+    A9        1.94535  -0.00023  -0.00001   0.00007   0.00006   1.94541
+   A10        1.87015   0.00046   0.00004  -0.00002   0.00002   1.87017
+   A11        1.88766  -0.00046  -0.00004  -0.00000  -0.00004   1.88762
+   A12        1.87892  -0.00002   0.00000  -0.00017  -0.00017   1.87875
+    D1       -0.87266  -0.00137   0.00000   0.00000  -0.00000  -0.87266
+    D2        1.20798  -0.00062   0.00006   0.00005   0.00011   1.20809
+    D3       -2.98043  -0.00062   0.00006  -0.00005   0.00001  -2.98042
+    D4        1.20798  -0.00062   0.00006   0.00005   0.00011   1.20809
+    D5       -2.99457   0.00013   0.00012   0.00010   0.00022  -2.99435
+    D6       -0.89979   0.00013   0.00012   0.00000   0.00012  -0.89967
+    D7       -2.98043  -0.00062   0.00006  -0.00005   0.00001  -2.98042
+    D8       -0.89979   0.00013   0.00012   0.00000   0.00012  -0.89967
+    D9        1.19498   0.00013   0.00012  -0.00010   0.00003   1.19501
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000054     0.000450     YES
+ RMS     Force            0.000023     0.000300     YES
+ Maximum Displacement     0.000236     0.001800     YES
+ RMS     Displacement     0.000107     0.001200     YES
+ Predicted change in Energy=-3.234244D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0852         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0852         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1963         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.0374         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.4604         -DE/DX =   -0.0002              !
+ ! A4    A(3,1,4)              107.1515         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              108.1549         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.6542         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1963         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.0374         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.4604         -DE/DX =   -0.0002              !
+ ! A10   A(6,2,7)              107.1515         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              108.1549         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.6542         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -49.9996         -DE/DX =   -0.0014              !
+ ! D2    D(3,1,2,7)             69.2121         -DE/DX =   -0.0006              !
+ ! D3    D(3,1,2,8)           -170.7661         -DE/DX =   -0.0006              !
+ ! D4    D(4,1,2,6)             69.2121         -DE/DX =   -0.0006              !
+ ! D5    D(4,1,2,7)           -171.5762         -DE/DX =    0.0001              !
+ ! D6    D(4,1,2,8)            -51.5543         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)           -170.7661         -DE/DX =   -0.0006              !
+ ! D8    D(5,1,2,7)            -51.5543         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)             68.4675         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01419117 RMS(Int)=  0.02533311
+ Iteration  2 RMS(Cart)=  0.00059271 RMS(Int)=  0.02532890
+ Iteration  3 RMS(Cart)=  0.00001183 RMS(Int)=  0.02532890
+ Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.02532890
+ Iteration  1 RMS(Cart)=  0.00830857 RMS(Int)=  0.01493098
+ Iteration  2 RMS(Cart)=  0.00488309 RMS(Int)=  0.01663553
+ Iteration  3 RMS(Cart)=  0.00287229 RMS(Int)=  0.01894778
+ Iteration  4 RMS(Cart)=  0.00169008 RMS(Int)=  0.02061661
+ Iteration  5 RMS(Cart)=  0.00099459 RMS(Int)=  0.02167987
+ Iteration  6 RMS(Cart)=  0.00058534 RMS(Int)=  0.02232949
+ Iteration  7 RMS(Cart)=  0.00034450 RMS(Int)=  0.02271933
+ Iteration  8 RMS(Cart)=  0.00020276 RMS(Int)=  0.02295123
+ Iteration  9 RMS(Cart)=  0.00011933 RMS(Int)=  0.02308854
+ Iteration 10 RMS(Cart)=  0.00007023 RMS(Int)=  0.02316963
+ Iteration 11 RMS(Cart)=  0.00004134 RMS(Int)=  0.02321746
+ Iteration 12 RMS(Cart)=  0.00002433 RMS(Int)=  0.02324564
+ Iteration 13 RMS(Cart)=  0.00001432 RMS(Int)=  0.02326224
+ Iteration 14 RMS(Cart)=  0.00000843 RMS(Int)=  0.02327201
+ Iteration 15 RMS(Cart)=  0.00000496 RMS(Int)=  0.02327776
+ Iteration 16 RMS(Cart)=  0.00000292 RMS(Int)=  0.02328115
+ Iteration 17 RMS(Cart)=  0.00000172 RMS(Int)=  0.02328314
+ Iteration 18 RMS(Cart)=  0.00000101 RMS(Int)=  0.02328432
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.02328501
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013872   -0.018535    0.013228
+      2          6           0       -1.513872    0.018535    0.013228
+      3          1           0        0.399519   -0.374014   -0.937444
+      4          1           0        0.396610    0.995422    0.081351
+      5          1           0        0.428442   -0.582031    0.842865
+      6          1           0       -1.899519    0.374014   -0.937444
+      7          1           0       -1.896610   -0.995422    0.081351
+      8          1           0       -1.928442    0.582031    0.842865
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528193   0.000000
+     3  H    1.085756   2.172311   0.000000
+     4  H    1.085927   2.146832   1.706841   0.000000
+     5  H    1.085216   2.195805   1.792653   1.751934   0.000000
+     6  H    2.172311   1.085756   2.417668   2.587720   3.082681
+     7  H    2.146832   1.085927   2.587720   3.036826   2.481262
+     8  H    2.195805   1.085216   3.082681   2.481262   2.628678
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706841   0.000000
+     8  H    1.792653   1.751934   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764097    0.005879
+      2          6           0        0.000000   -0.764097    0.005879
+      3          1           0        0.346019    1.158253   -0.944793
+      4          1           0       -1.022943    1.122125    0.074002
+      5          1           0        0.553273    1.192214    0.835516
+      6          1           0       -0.346019   -1.158253   -0.944793
+      7          1           0        1.022943   -1.122125    0.074002
+      8          1           0       -0.553273   -1.192214    0.835516
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7241230          20.1451212          19.9446835
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3745748019 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999952   -0.000000    0.000000   -0.009771 Ang=  -1.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2263081303     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000534538    0.018792434   -0.004704900
+      2        6          -0.000534538   -0.018792434   -0.004704900
+      3        1          -0.000698336   -0.009147779    0.003517019
+      4        1           0.001736591    0.001193121    0.004184340
+      5        1          -0.001063859   -0.002213424   -0.002996460
+      6        1           0.000698336    0.009147779    0.003517019
+      7        1          -0.001736591   -0.001193121    0.004184340
+      8        1           0.001063859    0.002213424   -0.002996460
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018792434 RMS     0.006513282
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008751283 RMS     0.003009343
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01666   0.05360   0.05929   0.06080   0.14885
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16714   0.20328
+     Eigenvalues ---    0.34735   0.41130   0.47120   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.29172945D-03 EMin= 1.66567969D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04765096 RMS(Int)=  0.00185917
+ Iteration  2 RMS(Cart)=  0.00180949 RMS(Int)=  0.00042529
+ Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00042529
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042529
+ Iteration  1 RMS(Cart)=  0.00000344 RMS(Int)=  0.00000624
+ Iteration  2 RMS(Cart)=  0.00000203 RMS(Int)=  0.00000695
+ Iteration  3 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000792
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000861
+ ClnCor:  largest displacement from symmetrization is 1.12D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88787   0.00030   0.00000   0.00261   0.00261   2.89047
+    R2        2.05178  -0.00033   0.00000  -0.00054  -0.00054   2.05124
+    R3        2.05211   0.00199   0.00000   0.00034   0.00034   2.05245
+    R4        2.05076  -0.00155   0.00000  -0.00051  -0.00051   2.05025
+    R5        2.05178  -0.00033   0.00000  -0.00054  -0.00054   2.05124
+    R6        2.05211   0.00199   0.00000   0.00034   0.00034   2.05245
+    R7        2.05076  -0.00155   0.00000  -0.00051  -0.00051   2.05025
+    A1        1.94231  -0.00072   0.00000   0.00093   0.00010   1.94241
+    A2        1.90678   0.00374   0.00000   0.02732   0.02708   1.93386
+    A3        1.97632  -0.00271   0.00000  -0.02330  -0.02365   1.95267
+    A4        1.80847   0.00361   0.00000   0.04582   0.04512   1.85359
+    A5        1.94302  -0.00263   0.00000  -0.04174  -0.04258   1.90044
+    A6        1.87783  -0.00051   0.00000  -0.00108  -0.00085   1.87698
+    A7        1.94231  -0.00072   0.00000   0.00093   0.00010   1.94241
+    A8        1.90678   0.00374   0.00000   0.02732   0.02708   1.93386
+    A9        1.97632  -0.00271   0.00000  -0.02330  -0.02365   1.95267
+   A10        1.80847   0.00361   0.00000   0.04582   0.04512   1.85359
+   A11        1.94302  -0.00263   0.00000  -0.04174  -0.04258   1.90044
+   A12        1.87783  -0.00051   0.00000  -0.00108  -0.00085   1.87698
+    D1       -0.69814  -0.00875   0.00000   0.00000   0.00001  -0.69813
+    D2        1.28822  -0.00263   0.00000   0.07169   0.07195   1.36017
+    D3       -2.90251  -0.00244   0.00000   0.07420   0.07393  -2.82858
+    D4        1.28822  -0.00263   0.00000   0.07169   0.07195   1.36017
+    D5       -3.00860   0.00349   0.00000   0.14338   0.14389  -2.86471
+    D6       -0.91614   0.00368   0.00000   0.14589   0.14587  -0.77028
+    D7       -2.90251  -0.00244   0.00000   0.07420   0.07393  -2.82858
+    D8       -0.91614   0.00368   0.00000   0.14589   0.14587  -0.77028
+    D9        1.17631   0.00387   0.00000   0.14839   0.14785   1.32416
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002853     0.000450     NO
+ RMS     Force            0.001580     0.000300     NO
+ Maximum Displacement     0.118695     0.001800     NO
+ RMS     Displacement     0.047615     0.001200     NO
+ Predicted change in Energy=-1.280330D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014786   -0.001118    0.004050
+      2          6           0       -1.514786    0.001118    0.004050
+      3          1           0        0.408435   -0.347602   -0.946334
+      4          1           0        0.401973    1.003913    0.144161
+      5          1           0        0.418196   -0.620642    0.798123
+      6          1           0       -1.908435    0.347602   -0.946334
+      7          1           0       -1.901973   -1.003914    0.144161
+      8          1           0       -1.918196    0.620642    0.798123
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.529573   0.000000
+     3  H    1.085468   2.173387   0.000000
+     4  H    1.086109   2.167763   1.736611   0.000000
+     5  H    1.084943   2.180265   1.765722   1.751316   0.000000
+     6  H    2.173387   1.085468   2.418924   2.637785   3.064937
+     7  H    2.167763   1.086109   2.637785   3.056066   2.440850
+     8  H    2.180265   1.084943   3.064937   2.440850   2.645660
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736611   0.000000
+     8  H    1.765722   1.751316   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764786    0.001800
+      2          6           0        0.000000   -0.764786    0.001800
+      3          1           0        0.345909    1.158942   -0.948584
+      4          1           0       -1.005596    1.150505    0.141912
+      5          1           0        0.618934    1.169102    0.795873
+      6          1           0       -0.345909   -1.158942   -0.948584
+      7          1           0        1.005596   -1.150505    0.141912
+      8          1           0       -0.618934   -1.169102    0.795873
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7437250          20.0392168          19.9760716
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3533483702 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999970    0.000000   -0.000000    0.007712 Ang=   0.88 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276057889     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000391515    0.006278931   -0.001556866
+      2        6          -0.000391515   -0.006278931   -0.001556866
+      3        1          -0.000136403   -0.003861385    0.001466641
+      4        1           0.000044747    0.000134871    0.000612015
+      5        1          -0.000100735   -0.000282333   -0.000521790
+      6        1           0.000136403    0.003861385    0.001466641
+      7        1          -0.000044747   -0.000134871    0.000612015
+      8        1           0.000100735    0.000282333   -0.000521790
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006278931 RMS     0.002233064
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003316459 RMS     0.000999395
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.30D-03 DEPred=-1.28D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.42D-01 DXNew= 2.1585D+00 1.0248D+00
+ Trust test= 1.01D+00 RLast= 3.42D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01633   0.05620   0.05842   0.05918   0.14888
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16716   0.20337
+     Eigenvalues ---    0.34737   0.41132   0.46973   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478231000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.91189498D-06 EMin= 1.63264350D-02
+ Quartic linear search produced a step of  0.16042.
+ Iteration  1 RMS(Cart)=  0.00785330 RMS(Int)=  0.00009122
+ Iteration  2 RMS(Cart)=  0.00004782 RMS(Int)=  0.00007774
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007774
+ Iteration  1 RMS(Cart)=  0.00000141 RMS(Int)=  0.00000255
+ Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000285
+ ClnCor:  largest displacement from symmetrization is 1.59D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89047   0.00020   0.00042   0.00085   0.00127   2.89174
+    R2        2.05124  -0.00010  -0.00009  -0.00019  -0.00028   2.05095
+    R3        2.05245   0.00022   0.00006  -0.00019  -0.00014   2.05231
+    R4        2.05025  -0.00026  -0.00008  -0.00014  -0.00023   2.05002
+    R5        2.05124  -0.00010  -0.00009  -0.00019  -0.00028   2.05095
+    R6        2.05245   0.00022   0.00006  -0.00019  -0.00014   2.05231
+    R7        2.05025  -0.00026  -0.00008  -0.00014  -0.00023   2.05002
+    A1        1.94241  -0.00015   0.00002  -0.00035  -0.00048   1.94193
+    A2        1.93386   0.00063   0.00434  -0.00153   0.00277   1.93663
+    A3        1.95267  -0.00063  -0.00379   0.00068  -0.00318   1.94949
+    A4        1.85359   0.00135   0.00724   0.00117   0.00828   1.86187
+    A5        1.90044  -0.00114  -0.00683  -0.00047  -0.00745   1.89298
+    A6        1.87698   0.00001  -0.00014   0.00056   0.00046   1.87744
+    A7        1.94241  -0.00015   0.00002  -0.00035  -0.00048   1.94193
+    A8        1.93386   0.00063   0.00434  -0.00153   0.00277   1.93663
+    A9        1.95267  -0.00063  -0.00379   0.00068  -0.00318   1.94949
+   A10        1.85359   0.00135   0.00724   0.00117   0.00828   1.86187
+   A11        1.90044  -0.00114  -0.00683  -0.00047  -0.00745   1.89298
+   A12        1.87698   0.00001  -0.00014   0.00056   0.00046   1.87744
+    D1       -0.69813  -0.00332   0.00000   0.00000   0.00000  -0.69813
+    D2        1.36017  -0.00132   0.01154   0.00025   0.01184   1.37202
+    D3       -2.82858  -0.00129   0.01186   0.00037   0.01218  -2.81640
+    D4        1.36017  -0.00132   0.01154   0.00025   0.01184   1.37202
+    D5       -2.86471   0.00067   0.02308   0.00051   0.02368  -2.84103
+    D6       -0.77028   0.00070   0.02340   0.00063   0.02402  -0.74625
+    D7       -2.82858  -0.00129   0.01186   0.00037   0.01218  -2.81640
+    D8       -0.77028   0.00070   0.02340   0.00063   0.02402  -0.74625
+    D9        1.32416   0.00073   0.02372   0.00074   0.02436   1.34852
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000396     0.000450     YES
+ RMS     Force            0.000209     0.000300     YES
+ Maximum Displacement     0.019800     0.001800     NO
+ RMS     Displacement     0.007853     0.001200     NO
+ Predicted change in Energy=-2.568455D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015120    0.001430    0.002801
+      2          6           0       -1.515120   -0.001430    0.002801
+      3          1           0        0.409379   -0.343760   -0.947631
+      4          1           0        0.401754    1.004891    0.154639
+      5          1           0        0.417361   -0.627110    0.790190
+      6          1           0       -1.909379    0.343760   -0.947631
+      7          1           0       -1.901754   -1.004891    0.154639
+      8          1           0       -1.917361    0.627110    0.790190
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530244   0.000000
+     3  H    1.085319   2.173525   0.000000
+     4  H    1.086037   2.170287   1.741814   0.000000
+     5  H    1.084823   2.178519   1.760787   1.751456   0.000000
+     6  H    2.173525   1.085319   2.418538   2.644510   3.062080
+     7  H    2.170287   1.086037   2.644510   3.057021   2.434120
+     8  H    2.178519   1.084823   3.062080   2.434120   2.650283
+                    6          7          8
+     6  H    0.000000
+     7  H    1.741814   0.000000
+     8  H    1.760787   1.751456   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.765122    0.001245
+      2          6           0        0.000000   -0.765122    0.001245
+      3          1           0        0.345926    1.158735   -0.949187
+      4          1           0       -1.002737    1.153630    0.153083
+      5          1           0        0.629290    1.166188    0.788634
+      6          1           0       -0.345926   -1.158735   -0.949187
+      7          1           0        1.002737   -1.153630    0.153083
+      8          1           0       -0.629290   -1.166188    0.788634
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7380971          20.0180606          19.9777914
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3484185283 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999999    0.000000    0.000000    0.001127 Ang=   0.13 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276318383     A.U. after    8 cycles
+            NFock=  8  Conv=0.41D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000011092    0.004410397   -0.001078633
+      2        6          -0.000011092   -0.004410397   -0.001078633
+      3        1           0.000006012   -0.002920849    0.001062441
+      4        1           0.000020534   -0.000000863    0.000015823
+      5        1           0.000013084    0.000019926    0.000000369
+      6        1          -0.000006012    0.002920849    0.001062441
+      7        1          -0.000020534    0.000000863    0.000015823
+      8        1          -0.000013084   -0.000019926    0.000000369
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004410397 RMS     0.001588411
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002439062 RMS     0.000719594
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.60D-05 DEPred=-2.57D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 5.63D-02 DXNew= 2.1585D+00 1.6897D-01
+ Trust test= 1.01D+00 RLast= 5.63D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01609   0.05661   0.05810   0.05920   0.14916
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16705   0.20326
+     Eigenvalues ---    0.34711   0.41136   0.46952   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478241000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.79434276D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00066   -0.00066
+ Iteration  1 RMS(Cart)=  0.00010397 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000068
+ ClnCor:  largest displacement from symmetrization is 2.77D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89174   0.00005   0.00000   0.00013   0.00013   2.89187
+    R2        2.05095   0.00000  -0.00000   0.00000   0.00000   2.05096
+    R3        2.05231   0.00001  -0.00000   0.00002   0.00002   2.05233
+    R4        2.05002  -0.00001  -0.00000  -0.00001  -0.00001   2.05000
+    R5        2.05095   0.00000  -0.00000   0.00000   0.00000   2.05096
+    R6        2.05231   0.00001  -0.00000   0.00002   0.00002   2.05233
+    R7        2.05002  -0.00001  -0.00000  -0.00001  -0.00001   2.05000
+    A1        1.94193  -0.00001  -0.00000  -0.00001  -0.00001   1.94192
+    A2        1.93663   0.00046   0.00000   0.00009   0.00009   1.93672
+    A3        1.94949  -0.00042  -0.00000   0.00009   0.00009   1.94957
+    A4        1.86187   0.00083   0.00001   0.00002   0.00002   1.86189
+    A5        1.89298  -0.00081  -0.00000   0.00001   0.00001   1.89299
+    A6        1.87744  -0.00002   0.00000  -0.00020  -0.00020   1.87724
+    A7        1.94193  -0.00001  -0.00000  -0.00001  -0.00001   1.94192
+    A8        1.93663   0.00046   0.00000   0.00009   0.00009   1.93672
+    A9        1.94949  -0.00042  -0.00000   0.00009   0.00009   1.94957
+   A10        1.86187   0.00083   0.00001   0.00002   0.00002   1.86189
+   A11        1.89298  -0.00081  -0.00000   0.00001   0.00001   1.89299
+   A12        1.87744  -0.00002   0.00000  -0.00020  -0.00020   1.87724
+    D1       -0.69813  -0.00244   0.00000   0.00000  -0.00000  -0.69813
+    D2        1.37202  -0.00111   0.00001   0.00007   0.00008   1.37209
+    D3       -2.81640  -0.00110   0.00001  -0.00007  -0.00006  -2.81646
+    D4        1.37202  -0.00111   0.00001   0.00007   0.00008   1.37209
+    D5       -2.84103   0.00023   0.00002   0.00014   0.00016  -2.84087
+    D6       -0.74625   0.00023   0.00002   0.00000   0.00002  -0.74624
+    D7       -2.81640  -0.00110   0.00001  -0.00007  -0.00006  -2.81646
+    D8       -0.74625   0.00023   0.00002   0.00000   0.00002  -0.74624
+    D9        1.34852   0.00023   0.00002  -0.00014  -0.00013   1.34840
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000054     0.000450     YES
+ RMS     Force            0.000015     0.000300     YES
+ Maximum Displacement     0.000237     0.001800     YES
+ RMS     Displacement     0.000104     0.001200     YES
+ Predicted change in Energy=-3.410816D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5302         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0848         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0848         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2643         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9609         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.6975         -DE/DX =   -0.0004              !
+ ! A4    A(3,1,4)              106.6773         -DE/DX =    0.0008              !
+ ! A5    A(3,1,5)              108.4599         -DE/DX =   -0.0008              !
+ ! A6    A(4,1,5)              107.5694         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2643         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9609         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.6975         -DE/DX =   -0.0004              !
+ ! A10   A(6,2,7)              106.6773         -DE/DX =    0.0008              !
+ ! A11   A(6,2,8)              108.4599         -DE/DX =   -0.0008              !
+ ! A12   A(7,2,8)              107.5694         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -39.9996         -DE/DX =   -0.0024              !
+ ! D2    D(3,1,2,7)             78.6107         -DE/DX =   -0.0011              !
+ ! D3    D(3,1,2,8)           -161.3676         -DE/DX =   -0.0011              !
+ ! D4    D(4,1,2,6)             78.6107         -DE/DX =   -0.0011              !
+ ! D5    D(4,1,2,7)           -162.779          -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)            -42.7572         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)           -161.3676         -DE/DX =   -0.0011              !
+ ! D8    D(5,1,2,7)            -42.7572         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)             77.2645         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01395384 RMS(Int)=  0.02532346
+ Iteration  2 RMS(Cart)=  0.00060501 RMS(Int)=  0.02531922
+ Iteration  3 RMS(Cart)=  0.00001151 RMS(Int)=  0.02531921
+ Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.02531921
+ Iteration  1 RMS(Cart)=  0.00817324 RMS(Int)=  0.01491233
+ Iteration  2 RMS(Cart)=  0.00480333 RMS(Int)=  0.01661549
+ Iteration  3 RMS(Cart)=  0.00282416 RMS(Int)=  0.01892317
+ Iteration  4 RMS(Cart)=  0.00166064 RMS(Int)=  0.02058675
+ Iteration  5 RMS(Cart)=  0.00097647 RMS(Int)=  0.02164548
+ Iteration  6 RMS(Cart)=  0.00057415 RMS(Int)=  0.02229163
+ Iteration  7 RMS(Cart)=  0.00033759 RMS(Int)=  0.02267896
+ Iteration  8 RMS(Cart)=  0.00019849 RMS(Int)=  0.02290913
+ Iteration  9 RMS(Cart)=  0.00011671 RMS(Int)=  0.02304527
+ Iteration 10 RMS(Cart)=  0.00006862 RMS(Int)=  0.02312559
+ Iteration 11 RMS(Cart)=  0.00004034 RMS(Int)=  0.02317291
+ Iteration 12 RMS(Cart)=  0.00002372 RMS(Int)=  0.02320076
+ Iteration 13 RMS(Cart)=  0.00001395 RMS(Int)=  0.02321715
+ Iteration 14 RMS(Cart)=  0.00000820 RMS(Int)=  0.02322679
+ Iteration 15 RMS(Cart)=  0.00000482 RMS(Int)=  0.02323245
+ Iteration 16 RMS(Cart)=  0.00000283 RMS(Int)=  0.02323579
+ Iteration 17 RMS(Cart)=  0.00000167 RMS(Int)=  0.02323775
+ Iteration 18 RMS(Cart)=  0.00000098 RMS(Int)=  0.02323890
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014887   -0.021368    0.011669
+      2          6           0       -1.514887    0.021368    0.011669
+      3          1           0        0.402913   -0.293969   -0.964845
+      4          1           0        0.399748    0.983570    0.158236
+      5          1           0        0.429615   -0.646930    0.794940
+      6          1           0       -1.902913    0.293969   -0.964845
+      7          1           0       -1.899748   -0.983570    0.158236
+      8          1           0       -1.929615    0.646930    0.794940
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530371   0.000000
+     3  H    1.085567   2.175080   0.000000
+     4  H    1.086047   2.147823   1.701008   0.000000
+     5  H    1.084823   2.200278   1.795031   1.750661   0.000000
+     6  H    2.175080   1.085567   2.379601   2.653131   3.069661
+     7  H    2.147823   1.086047   2.653131   3.026106   2.438165
+     8  H    2.200278   1.084823   3.069661   2.438165   2.690732
+                    6          7          8
+     6  H    0.000000
+     7  H    1.701008   0.000000
+     8  H    1.795031   1.750661   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765186    0.005186
+      2          6           0        0.000000   -0.765186    0.005186
+      3          1           0        0.261660    1.160672   -0.971328
+      4          1           0       -1.015293    1.121833    0.151753
+      5          1           0        0.613738    1.197220    0.788457
+      6          1           0       -0.261660   -1.160672   -0.971328
+      7          1           0        1.015293   -1.121833    0.151753
+      8          1           0       -0.613738   -1.197220    0.788457
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8480783          20.0798547          19.8989310
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3485272049 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.23D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999949    0.000000    0.000000   -0.010081 Ang=  -1.16 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2250465894     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000730700    0.021135926   -0.004231549
+      2        6          -0.000730700   -0.021135926   -0.004231549
+      3        1          -0.000602829   -0.010606180    0.003067864
+      4        1           0.001731691    0.000862170    0.004328153
+      5        1          -0.001100272   -0.001994924   -0.003164468
+      6        1           0.000602829    0.010606180    0.003067864
+      7        1          -0.001731691   -0.000862170    0.004328153
+      8        1           0.001100272    0.001994924   -0.003164468
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.021135926 RMS     0.007217529
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009744740 RMS     0.003265568
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01608   0.05308   0.05916   0.06095   0.14907
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16716   0.20342
+     Eigenvalues ---    0.34699   0.41136   0.46953   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478241000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.40980499D-03 EMin= 1.60801948D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04936865 RMS(Int)=  0.00198170
+ Iteration  2 RMS(Cart)=  0.00193290 RMS(Int)=  0.00045502
+ Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.00045501
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045501
+ Iteration  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000034
+ ClnCor:  largest displacement from symmetrization is 1.17D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89198   0.00050   0.00000   0.00462   0.00462   2.89660
+    R2        2.05142  -0.00031   0.00000  -0.00075  -0.00075   2.05068
+    R3        2.05233   0.00200   0.00000   0.00078   0.00078   2.05311
+    R4        2.05002  -0.00156   0.00000  -0.00113  -0.00113   2.04889
+    R5        2.05142  -0.00031   0.00000  -0.00075  -0.00075   2.05068
+    R6        2.05233   0.00200   0.00000   0.00078   0.00078   2.05311
+    R7        2.05002  -0.00156   0.00000  -0.00113  -0.00113   2.04889
+    A1        1.94369  -0.00047   0.00000   0.00235   0.00146   1.94516
+    A2        1.90540   0.00388   0.00000   0.02827   0.02799   1.93339
+    A3        1.98041  -0.00298   0.00000  -0.02364  -0.02399   1.95642
+    A4        1.79989   0.00392   0.00000   0.04745   0.04665   1.84654
+    A5        1.94770  -0.00296   0.00000  -0.04376  -0.04462   1.90308
+    A6        1.87619  -0.00049   0.00000  -0.00177  -0.00152   1.87467
+    A7        1.94369  -0.00047   0.00000   0.00235   0.00146   1.94516
+    A8        1.90540   0.00388   0.00000   0.02827   0.02799   1.93339
+    A9        1.98041  -0.00298   0.00000  -0.02364  -0.02399   1.95642
+   A10        1.79989   0.00392   0.00000   0.04745   0.04665   1.84654
+   A11        1.94770  -0.00296   0.00000  -0.04376  -0.04462   1.90308
+   A12        1.87619  -0.00049   0.00000  -0.00177  -0.00152   1.87467
+    D1       -0.52361  -0.00974   0.00000   0.00000   0.00001  -0.52360
+    D2        1.45236  -0.00305   0.00000   0.07470   0.07498   1.52735
+    D3       -2.73876  -0.00289   0.00000   0.07689   0.07661  -2.66215
+    D4        1.45236  -0.00305   0.00000   0.07470   0.07498   1.52735
+    D5       -2.85486   0.00365   0.00000   0.14941   0.14996  -2.70489
+    D6       -0.76279   0.00381   0.00000   0.15159   0.15159  -0.61120
+    D7       -2.73876  -0.00289   0.00000   0.07689   0.07661  -2.66215
+    D8       -0.76279   0.00381   0.00000   0.15159   0.15159  -0.61120
+    D9        1.32927   0.00396   0.00000   0.15378   0.15322   1.48249
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002954     0.000450     NO
+ RMS     Force            0.001589     0.000300     NO
+ Maximum Displacement     0.123666     0.001800     NO
+ RMS     Displacement     0.049338     0.001200     NO
+ Predicted change in Energy=-1.357446D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016401   -0.002982    0.003632
+      2          6           0       -1.516401    0.002982    0.003632
+      3          1           0        0.412204   -0.265935   -0.971968
+      4          1           0        0.405623    0.987211    0.223678
+      5          1           0        0.421575   -0.682877    0.744658
+      6          1           0       -1.912204    0.265935   -0.971968
+      7          1           0       -1.905623   -0.987211    0.223678
+      8          1           0       -1.921575    0.682877    0.744658
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.532814   0.000000
+     3  H    1.085173   2.177987   0.000000
+     4  H    1.086460   2.170554   1.732047   0.000000
+     5  H    1.084225   2.185240   1.766560   1.749534   0.000000
+     6  H    2.177987   1.085173   2.384482   2.705943   3.048536
+     7  H    2.170554   1.086460   2.705943   3.039769   2.404140
+     8  H    2.185240   1.084225   3.048536   2.404140   2.712128
+                    6          7          8
+     6  H    0.000000
+     7  H    1.732047   0.000000
+     8  H    1.766560   1.749534   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766407    0.001614
+      2          6           0        0.000000   -0.766407    0.001614
+      3          1           0        0.261411    1.163230   -0.973986
+      4          1           0       -0.991700    1.151773    0.221660
+      5          1           0        0.678314    1.174223    0.742640
+      6          1           0       -0.261411   -1.163230   -0.973986
+      7          1           0        0.991700   -1.151773    0.221660
+      8          1           0       -0.678314   -1.174223    0.742640
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9089201          19.9556672          19.8961421
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3135216886 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999967   -0.000000    0.000000    0.008132 Ang=   0.93 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264312146     A.U. after    9 cycles
+            NFock=  9  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000351094    0.008289023   -0.001495612
+      2        6          -0.000351094   -0.008289023   -0.001495612
+      3        1          -0.000190292   -0.004818227    0.001285915
+      4        1          -0.000043049   -0.000145488    0.000643965
+      5        1          -0.000056226   -0.000460381   -0.000434267
+      6        1           0.000190292    0.004818227    0.001285915
+      7        1           0.000043049    0.000145488    0.000643965
+      8        1           0.000056226    0.000460381   -0.000434267
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008289023 RMS     0.002840401
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004016658 RMS     0.001202488
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.38D-03 DEPred=-1.36D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.55D-01 DXNew= 2.1585D+00 1.0649D+00
+ Trust test= 1.02D+00 RLast= 3.55D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01553   0.05574   0.05844   0.05905   0.14916
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16723   0.20325
+     Eigenvalues ---    0.34710   0.41138   0.46969   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.41895621D-06 EMin= 1.55320064D-02
+ Quartic linear search produced a step of  0.18857.
+ Iteration  1 RMS(Cart)=  0.00958594 RMS(Int)=  0.00012396
+ Iteration  2 RMS(Cart)=  0.00007177 RMS(Int)=  0.00010070
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010070
+ Iteration  1 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000179
+ ClnCor:  largest displacement from symmetrization is 2.34D-10 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89660   0.00005   0.00087   0.00037   0.00124   2.89784
+    R2        2.05068  -0.00006  -0.00014  -0.00007  -0.00021   2.05047
+    R3        2.05311  -0.00002   0.00015  -0.00091  -0.00076   2.05235
+    R4        2.04889  -0.00003  -0.00021   0.00053   0.00031   2.04920
+    R5        2.05068  -0.00006  -0.00014  -0.00007  -0.00021   2.05047
+    R6        2.05311  -0.00002   0.00015  -0.00091  -0.00076   2.05235
+    R7        2.04889  -0.00003  -0.00021   0.00053   0.00031   2.04920
+    A1        1.94516  -0.00024   0.00028  -0.00106  -0.00098   1.94418
+    A2        1.93339   0.00079   0.00528  -0.00149   0.00373   1.93712
+    A3        1.95642  -0.00080  -0.00452   0.00068  -0.00393   1.95249
+    A4        1.84654   0.00164   0.00880   0.00146   0.01009   1.85663
+    A5        1.90308  -0.00131  -0.00841  -0.00042  -0.00903   1.89404
+    A6        1.87467   0.00004  -0.00029   0.00095   0.00071   1.87538
+    A7        1.94516  -0.00024   0.00028  -0.00106  -0.00098   1.94418
+    A8        1.93339   0.00079   0.00528  -0.00149   0.00373   1.93712
+    A9        1.95642  -0.00080  -0.00452   0.00068  -0.00393   1.95249
+   A10        1.84654   0.00164   0.00880   0.00146   0.01009   1.85663
+   A11        1.90308  -0.00131  -0.00841  -0.00042  -0.00903   1.89404
+   A12        1.87467   0.00004  -0.00029   0.00095   0.00071   1.87538
+    D1       -0.52360  -0.00402   0.00000   0.00000   0.00001  -0.52359
+    D2        1.52735  -0.00162   0.01414   0.00020   0.01440   1.54175
+    D3       -2.66215  -0.00156   0.01445   0.00084   0.01522  -2.64693
+    D4        1.52735  -0.00162   0.01414   0.00020   0.01440   1.54175
+    D5       -2.70489   0.00078   0.02828   0.00041   0.02880  -2.67609
+    D6       -0.61120   0.00083   0.02859   0.00104   0.02962  -0.58158
+    D7       -2.66215  -0.00156   0.01445   0.00084   0.01522  -2.64693
+    D8       -0.61120   0.00083   0.02859   0.00104   0.02962  -0.58158
+    D9        1.48249   0.00089   0.02889   0.00167   0.03044   1.51292
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000476     0.000450     NO
+ RMS     Force            0.000217     0.000300     YES
+ Maximum Displacement     0.024062     0.001800     NO
+ RMS     Displacement     0.009586     0.001200     NO
+ Predicted change in Energy=-3.609777D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016736    0.000375    0.002526
+      2          6           0       -1.516736   -0.000375    0.002526
+      3          1           0        0.412655   -0.260913   -0.973351
+      4          1           0        0.405262    0.987222    0.236411
+      5          1           0        0.421003   -0.690140    0.734414
+      6          1           0       -1.912655    0.260913   -0.973351
+      7          1           0       -1.905262   -0.987222    0.236411
+      8          1           0       -1.921003    0.690140    0.734414
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533472   0.000000
+     3  H    1.085061   2.177789   0.000000
+     4  H    1.086058   2.173505   1.738222   0.000000
+     5  H    1.084390   2.183178   1.760899   1.749799   0.000000
+     6  H    2.177789   1.085061   2.383142   2.713629   3.044162
+     7  H    2.173505   1.086058   2.713629   3.039235   2.397451
+     8  H    2.183178   1.084390   3.044162   2.397451   2.718485
+                    6          7          8
+     6  H    0.000000
+     7  H    1.738222   0.000000
+     8  H    1.760899   1.749799   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766736    0.001123
+      2          6           0        0.000000   -0.766736    0.001123
+      3          1           0        0.261482    1.162527   -0.974754
+      4          1           0       -0.986657    1.155744    0.235007
+      5          1           0        0.690713    1.170665    0.733011
+      6          1           0       -0.261482   -1.162527   -0.974754
+      7          1           0        0.986657   -1.155744    0.235007
+      8          1           0       -0.690713   -1.170665    0.733011
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8954207          19.9362617          19.8985687
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3090760469 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.000000   -0.000000    0.001483 Ang=   0.17 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264681503     A.U. after    8 cycles
+            NFock=  8  Conv=0.45D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000011531    0.005564636   -0.000990081
+      2        6          -0.000011531   -0.005564636   -0.000990081
+      3        1          -0.000000726   -0.003601154    0.000946969
+      4        1          -0.000004575   -0.000075346   -0.000002965
+      5        1           0.000035315   -0.000018240    0.000046077
+      6        1           0.000000726    0.003601154    0.000946969
+      7        1           0.000004575    0.000075346   -0.000002965
+      8        1          -0.000035315    0.000018240    0.000046077
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005564636 RMS     0.001954057
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002924367 RMS     0.000862395
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.69D-05 DEPred=-3.61D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 6.94D-02 DXNew= 2.1585D+00 2.0830D-01
+ Trust test= 1.02D+00 RLast= 6.94D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01515   0.05626   0.05805   0.05905   0.14945
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16711   0.20303
+     Eigenvalues ---    0.34718   0.41141   0.47032   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478291000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.02638021D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00128   -0.00128
+ Iteration  1 RMS(Cart)=  0.00012292 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000042
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000080
+ ClnCor:  largest displacement from symmetrization is 2.86D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89784   0.00004   0.00000   0.00010   0.00010   2.89794
+    R2        2.05047   0.00002  -0.00000   0.00003   0.00003   2.05050
+    R3        2.05235  -0.00007  -0.00000  -0.00015  -0.00015   2.05220
+    R4        2.04920   0.00006   0.00000   0.00012   0.00012   2.04932
+    R5        2.05047   0.00002  -0.00000   0.00003   0.00003   2.05050
+    R6        2.05235  -0.00007  -0.00000  -0.00015  -0.00015   2.05220
+    R7        2.04920   0.00006   0.00000   0.00012   0.00012   2.04932
+    A1        1.94418  -0.00003  -0.00000  -0.00009  -0.00009   1.94409
+    A2        1.93712   0.00055   0.00000   0.00013   0.00013   1.93725
+    A3        1.95249  -0.00050  -0.00001   0.00010   0.00009   1.95258
+    A4        1.85663   0.00100   0.00001   0.00002   0.00004   1.85667
+    A5        1.89404  -0.00095  -0.00001   0.00004   0.00002   1.89407
+    A6        1.87538  -0.00002   0.00000  -0.00020  -0.00020   1.87517
+    A7        1.94418  -0.00003  -0.00000  -0.00009  -0.00009   1.94409
+    A8        1.93712   0.00055   0.00000   0.00013   0.00013   1.93725
+    A9        1.95249  -0.00050  -0.00001   0.00010   0.00009   1.95258
+   A10        1.85663   0.00100   0.00001   0.00002   0.00004   1.85667
+   A11        1.89404  -0.00095  -0.00001   0.00004   0.00002   1.89407
+   A12        1.87538  -0.00002   0.00000  -0.00020  -0.00020   1.87517
+    D1       -0.52359  -0.00292   0.00000   0.00000  -0.00000  -0.52360
+    D2        1.54175  -0.00133   0.00002   0.00005   0.00007   1.54182
+    D3       -2.64693  -0.00132   0.00002  -0.00006  -0.00004  -2.64696
+    D4        1.54175  -0.00133   0.00002   0.00005   0.00007   1.54182
+    D5       -2.67609   0.00027   0.00004   0.00011   0.00015  -2.67594
+    D6       -0.58158   0.00028   0.00004   0.00000   0.00004  -0.58154
+    D7       -2.64693  -0.00132   0.00002  -0.00006  -0.00004  -2.64696
+    D8       -0.58158   0.00028   0.00004   0.00000   0.00004  -0.58154
+    D9        1.51292   0.00029   0.00004  -0.00011  -0.00007   1.51286
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000071     0.000450     YES
+ RMS     Force            0.000029     0.000300     YES
+ Maximum Displacement     0.000313     0.001800     YES
+ RMS     Displacement     0.000123     0.001200     YES
+ Predicted change in Energy=-6.204645D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0861         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0844         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0861         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0844         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.393          -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9887         -DE/DX =    0.0006              !
+ ! A3    A(2,1,5)              111.8695         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.377          -DE/DX =    0.001               !
+ ! A5    A(3,1,5)              108.5207         -DE/DX =   -0.001               !
+ ! A6    A(4,1,5)              107.4512         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.393          -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9887         -DE/DX =    0.0006              !
+ ! A9    A(1,2,8)              111.8695         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.377          -DE/DX =    0.001               !
+ ! A11   A(6,2,8)              108.5207         -DE/DX =   -0.001               !
+ ! A12   A(7,2,8)              107.4512         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -29.9996         -DE/DX =   -0.0029              !
+ ! D2    D(3,1,2,7)             88.3359         -DE/DX =   -0.0013              !
+ ! D3    D(3,1,2,8)           -151.6577         -DE/DX =   -0.0013              !
+ ! D4    D(4,1,2,6)             88.3359         -DE/DX =   -0.0013              !
+ ! D5    D(4,1,2,7)           -153.3286         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)            -33.3222         -DE/DX =    0.0003              !
+ ! D7    D(5,1,2,6)           -151.6577         -DE/DX =   -0.0013              !
+ ! D8    D(5,1,2,7)            -33.3222         -DE/DX =    0.0003              !
+ ! D9    D(5,1,2,8)             86.6842         -DE/DX =    0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01375386 RMS(Int)=  0.02530947
+ Iteration  2 RMS(Cart)=  0.00061439 RMS(Int)=  0.02530521
+ Iteration  3 RMS(Cart)=  0.00001119 RMS(Int)=  0.02530521
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02530521
+ Iteration  1 RMS(Cart)=  0.00805945 RMS(Int)=  0.01488730
+ Iteration  2 RMS(Cart)=  0.00473556 RMS(Int)=  0.01658877
+ Iteration  3 RMS(Cart)=  0.00278269 RMS(Int)=  0.01889049
+ Iteration  4 RMS(Cart)=  0.00163490 RMS(Int)=  0.02054738
+ Iteration  5 RMS(Cart)=  0.00096039 RMS(Int)=  0.02160045
+ Iteration  6 RMS(Cart)=  0.00056410 RMS(Int)=  0.02224231
+ Iteration  7 RMS(Cart)=  0.00033131 RMS(Int)=  0.02262660
+ Iteration  8 RMS(Cart)=  0.00019457 RMS(Int)=  0.02285467
+ Iteration  9 RMS(Cart)=  0.00011427 RMS(Int)=  0.02298941
+ Iteration 10 RMS(Cart)=  0.00006711 RMS(Int)=  0.02306880
+ Iteration 11 RMS(Cart)=  0.00003941 RMS(Int)=  0.02311552
+ Iteration 12 RMS(Cart)=  0.00002314 RMS(Int)=  0.02314299
+ Iteration 13 RMS(Cart)=  0.00001359 RMS(Int)=  0.02315913
+ Iteration 14 RMS(Cart)=  0.00000798 RMS(Int)=  0.02316861
+ Iteration 15 RMS(Cart)=  0.00000469 RMS(Int)=  0.02317418
+ Iteration 16 RMS(Cart)=  0.00000275 RMS(Int)=  0.02317745
+ Iteration 17 RMS(Cart)=  0.00000162 RMS(Int)=  0.02317937
+ Iteration 18 RMS(Cart)=  0.00000095 RMS(Int)=  0.02318050
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016452   -0.022925    0.008931
+      2          6           0       -1.516452    0.022925    0.008931
+      3          1           0        0.408687   -0.210097   -0.985573
+      4          1           0        0.403318    0.965475    0.238601
+      5          1           0        0.430928   -0.710424    0.738042
+      6          1           0       -1.908687    0.210097   -0.985573
+      7          1           0       -1.903318   -0.965475    0.238601
+      8          1           0       -1.930928    0.710424    0.738042
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533589   0.000000
+     3  H    1.085320   2.179334   0.000000
+     4  H    1.085978   2.150968   1.697233   0.000000
+     5  H    1.084458   2.204924   1.794902   1.748954   0.000000
+     6  H    2.179334   1.085320   2.355161   2.722970   3.048279
+     7  H    2.150968   1.085978   2.722970   3.008178   2.400666
+     8  H    2.204924   1.084458   3.048279   2.400666   2.756297
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697233   0.000000
+     8  H    1.794902   1.748954   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766795    0.003969
+      2          6           0        0.000000   -0.766795    0.003969
+      3          1           0        0.175362    1.164450   -0.990535
+      4          1           0       -0.999524    1.123937    0.233639
+      5          1           0        0.674800    1.201640    0.733081
+      6          1           0       -0.175362   -1.164450   -0.990535
+      7          1           0        0.999524   -1.123937    0.233639
+      8          1           0       -0.674800   -1.201640    0.733081
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0112366          19.9796031          19.8383155
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3096372291 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999947    0.000000    0.000000   -0.010284 Ang=  -1.18 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2237003792     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000808289    0.022432847   -0.003329223
+      2        6          -0.000808289   -0.022432847   -0.003329223
+      3        1          -0.000502375   -0.011303341    0.002215595
+      4        1           0.001670488    0.000454837    0.004444571
+      5        1          -0.001140029   -0.001787999   -0.003330943
+      6        1           0.000502375    0.011303341    0.002215595
+      7        1          -0.001670488   -0.000454837    0.004444571
+      8        1           0.001140029    0.001787999   -0.003330943
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.022432847 RMS     0.007562186
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.010136081 RMS     0.003367274
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01514   0.05271   0.05903   0.06089   0.14932
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16724   0.20319
+     Eigenvalues ---    0.34702   0.41141   0.47033   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478301000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.57558053D-03 EMin= 1.51390234D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05190775 RMS(Int)=  0.00219584
+ Iteration  2 RMS(Cart)=  0.00213211 RMS(Int)=  0.00050558
+ Iteration  3 RMS(Cart)=  0.00000334 RMS(Int)=  0.00050557
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050557
+ Iteration  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000048
+ ClnCor:  largest displacement from symmetrization is 1.26D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89806   0.00054   0.00000   0.00571   0.00571   2.90377
+    R2        2.05096  -0.00026   0.00000  -0.00062  -0.00062   2.05034
+    R3        2.05220   0.00195   0.00000  -0.00038  -0.00038   2.05182
+    R4        2.04933  -0.00154   0.00000  -0.00044  -0.00044   2.04889
+    R5        2.05096  -0.00026   0.00000  -0.00062  -0.00062   2.05034
+    R6        2.05220   0.00195   0.00000  -0.00038  -0.00038   2.05182
+    R7        2.04933  -0.00154   0.00000  -0.00044  -0.00044   2.04889
+    A1        1.94593  -0.00025   0.00000   0.00282   0.00183   1.94776
+    A2        1.90590   0.00388   0.00000   0.02972   0.02940   1.93530
+    A3        1.98338  -0.00315   0.00000  -0.02449  -0.02487   1.95851
+    A4        1.79467   0.00403   0.00000   0.05000   0.04911   1.84378
+    A5        1.94831  -0.00311   0.00000  -0.04645  -0.04740   1.90092
+    A6        1.87408  -0.00044   0.00000  -0.00186  -0.00160   1.87248
+    A7        1.94593  -0.00025   0.00000   0.00282   0.00183   1.94776
+    A8        1.90590   0.00388   0.00000   0.02972   0.02940   1.93530
+    A9        1.98338  -0.00315   0.00000  -0.02449  -0.02487   1.95851
+   A10        1.79467   0.00403   0.00000   0.05000   0.04911   1.84378
+   A11        1.94831  -0.00311   0.00000  -0.04645  -0.04740   1.90092
+   A12        1.87408  -0.00044   0.00000  -0.00186  -0.00160   1.87248
+    D1       -0.34907  -0.01014   0.00000   0.00000   0.00001  -0.34907
+    D2        1.62212  -0.00318   0.00000   0.07888   0.07919   1.70131
+    D3       -2.56940  -0.00306   0.00000   0.08147   0.08116  -2.48824
+    D4        1.62212  -0.00318   0.00000   0.07888   0.07919   1.70131
+    D5       -2.68988   0.00377   0.00000   0.15776   0.15838  -2.53150
+    D6       -0.59821   0.00389   0.00000   0.16034   0.16034  -0.43786
+    D7       -2.56940  -0.00306   0.00000   0.08147   0.08116  -2.48824
+    D8       -0.59821   0.00389   0.00000   0.16034   0.16034  -0.43786
+    D9        1.49346   0.00401   0.00000   0.16293   0.16231   1.65577
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003051     0.000450     NO
+ RMS     Force            0.001594     0.000300     NO
+ Maximum Displacement     0.129510     0.001800     NO
+ RMS     Displacement     0.051884     0.001200     NO
+ Predicted change in Energy=-1.470407D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018299   -0.003056    0.002460
+      2          6           0       -1.518299    0.003056    0.002460
+      3          1           0        0.416982   -0.179822   -0.991026
+      4          1           0        0.409210    0.963002    0.307135
+      5          1           0        0.425272   -0.743945    0.681431
+      6          1           0       -1.916982    0.179822   -0.991026
+      7          1           0       -1.909210   -0.963002    0.307135
+      8          1           0       -1.925272    0.743945    0.681431
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.536610   0.000000
+     3  H    1.084992   2.183064   0.000000
+     4  H    1.085774   2.174768   1.729545   0.000000
+     5  H    1.084226   2.190086   1.765054   1.747576   0.000000
+     6  H    2.183064   1.084992   2.361511   2.776646   3.022682
+     7  H    2.174768   1.085774   2.776646   3.014061   2.374424
+     8  H    2.190086   1.084226   3.022682   2.374424   2.781883
+                    6          7          8
+     6  H    0.000000
+     7  H    1.729545   0.000000
+     8  H    1.765054   1.747576   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768305    0.001093
+      2          6           0        0.000000   -0.768305    0.001093
+      3          1           0        0.175179    1.167688   -0.992392
+      4          1           0       -0.967604    1.155371    0.305768
+      5          1           0        0.739265    1.178221    0.680064
+      6          1           0       -0.175179   -1.167688   -0.992392
+      7          1           0        0.967604   -1.155371    0.305768
+      8          1           0       -0.739265   -1.178221    0.680064
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0952084          19.8540175          19.8107781
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2679428080 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999962   -0.000000   -0.000000    0.008773 Ang=   1.01 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252068266     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000221927    0.008138002   -0.001040119
+      2        6          -0.000221927   -0.008138002   -0.001040119
+      3        1          -0.000240657   -0.004876152    0.000856497
+      4        1           0.000020421    0.000050354    0.000825426
+      5        1          -0.000167702   -0.000368750   -0.000641805
+      6        1           0.000240657    0.004876152    0.000856497
+      7        1          -0.000020421   -0.000050354    0.000825426
+      8        1           0.000167702    0.000368750   -0.000641805
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008138002 RMS     0.002786677
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004005841 RMS     0.001209730
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.51D-03 DEPred=-1.47D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.75D-01 DXNew= 2.1585D+00 1.1261D+00
+ Trust test= 1.02D+00 RLast= 3.75D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01454   0.05550   0.05824   0.05889   0.14944
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16732   0.20309
+     Eigenvalues ---    0.34735   0.41144   0.46898   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478211000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.29785677D-06 EMin= 1.45442316D-02
+ Quartic linear search produced a step of  0.22047.
+ Iteration  1 RMS(Cart)=  0.01176975 RMS(Int)=  0.00017180
+ Iteration  2 RMS(Cart)=  0.00010750 RMS(Int)=  0.00013390
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013390
+ Iteration  1 RMS(Cart)=  0.00000096 RMS(Int)=  0.00000178
+ ClnCor:  largest displacement from symmetrization is 3.45D-10 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90377  -0.00018   0.00126  -0.00037   0.00089   2.90467
+    R2        2.05034  -0.00008  -0.00014  -0.00010  -0.00024   2.05010
+    R3        2.05182   0.00028  -0.00008  -0.00023  -0.00031   2.05150
+    R4        2.04889  -0.00021  -0.00010   0.00017   0.00007   2.04896
+    R5        2.05034  -0.00008  -0.00014  -0.00010  -0.00024   2.05010
+    R6        2.05182   0.00028  -0.00008  -0.00023  -0.00031   2.05150
+    R7        2.04889  -0.00021  -0.00010   0.00017   0.00007   2.04896
+    A1        1.94776  -0.00028   0.00040  -0.00144  -0.00130   1.94646
+    A2        1.93530   0.00075   0.00648  -0.00192   0.00448   1.93978
+    A3        1.95851  -0.00085  -0.00548   0.00072  -0.00487   1.95364
+    A4        1.84378   0.00170   0.01083   0.00187   0.01247   1.85624
+    A5        1.90092  -0.00127  -0.01045  -0.00021  -0.01092   1.89000
+    A6        1.87248   0.00009  -0.00035   0.00116   0.00088   1.87336
+    A7        1.94776  -0.00028   0.00040  -0.00144  -0.00130   1.94646
+    A8        1.93530   0.00075   0.00648  -0.00192   0.00448   1.93978
+    A9        1.95851  -0.00085  -0.00548   0.00072  -0.00487   1.95364
+   A10        1.84378   0.00170   0.01083   0.00187   0.01247   1.85624
+   A11        1.90092  -0.00127  -0.01045  -0.00021  -0.01092   1.89000
+   A12        1.87248   0.00009  -0.00035   0.00116   0.00088   1.87336
+    D1       -0.34907  -0.00401   0.00000   0.00000   0.00001  -0.34906
+    D2        1.70131  -0.00157   0.01746   0.00017   0.01772   1.71903
+    D3       -2.48824  -0.00153   0.01789   0.00081   0.01862  -2.46962
+    D4        1.70131  -0.00157   0.01746   0.00017   0.01772   1.71903
+    D5       -2.53150   0.00086   0.03492   0.00035   0.03542  -2.49608
+    D6       -0.43786   0.00090   0.03535   0.00099   0.03633  -0.40153
+    D7       -2.48824  -0.00153   0.01789   0.00081   0.01862  -2.46962
+    D8       -0.43786   0.00090   0.03535   0.00099   0.03633  -0.40153
+    D9        1.65577   0.00095   0.03578   0.00162   0.03724   1.69301
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000536     0.000450     NO
+ RMS     Force            0.000275     0.000300     YES
+ Maximum Displacement     0.029480     0.001800     NO
+ RMS     Displacement     0.011770     0.001200     NO
+ Predicted change in Energy=-5.081190D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018541    0.001074    0.001573
+      2          6           0       -1.518541   -0.001074    0.001573
+      3          1           0        0.416807   -0.173614   -0.992309
+      4          1           0        0.408742    0.961879    0.322735
+      5          1           0        0.424627   -0.751651    0.668002
+      6          1           0       -1.916807    0.173614   -0.992309
+      7          1           0       -1.908742   -0.961879    0.322735
+      8          1           0       -1.924627    0.751651    0.668002
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537083   0.000000
+     3  H    1.084866   2.182462   0.000000
+     4  H    1.085609   2.178266   1.737455   0.000000
+     5  H    1.084265   2.187097   1.758073   1.748041   0.000000
+     6  H    2.182462   1.084866   2.359306   2.785477   3.015802
+     7  H    2.178266   1.085609   2.785477   3.011906   2.368125
+     8  H    2.187097   1.084265   3.015802   2.368125   2.789070
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737455   0.000000
+     8  H    1.758073   1.748041   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768541    0.000699
+      2          6           0        0.000000   -0.768541    0.000699
+      3          1           0        0.175244    1.166563   -0.993183
+      4          1           0       -0.960258    1.160085    0.321861
+      5          1           0        0.753292    1.173575    0.667128
+      6          1           0       -0.175244   -1.166563   -0.993183
+      7          1           0        0.960258   -1.160085    0.321861
+      8          1           0       -0.753292   -1.173575    0.667128
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0642314          19.8406849          19.8173454
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2656210079 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999998    0.000000    0.000000    0.001820 Ang=   0.21 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252587599     A.U. after    8 cycles
+            NFock=  8  Conv=0.44D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000019706    0.005024647   -0.000625975
+      2        6           0.000019706   -0.005024647   -0.000625975
+      3        1          -0.000004047   -0.003305395    0.000584274
+      4        1           0.000019480   -0.000011366    0.000017735
+      5        1           0.000014027    0.000014609    0.000023967
+      6        1           0.000004047    0.003305395    0.000584274
+      7        1          -0.000019480    0.000011366    0.000017735
+      8        1          -0.000014027   -0.000014609    0.000023967
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005024647 RMS     0.001753761
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002637840 RMS     0.000776987
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.19D-05 DEPred=-5.08D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 8.51D-02 DXNew= 2.1585D+00 2.5536D-01
+ Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01420   0.05614   0.05776   0.05890   0.14972
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16726   0.20296
+     Eigenvalues ---    0.34750   0.41145   0.46912   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478181000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.20789074D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99685    0.00315
+ Iteration  1 RMS(Cart)=  0.00010348 RMS(Int)=  0.00000040
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000040
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000081
+ ClnCor:  largest displacement from symmetrization is 2.14D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90467   0.00001  -0.00000   0.00001   0.00000   2.90467
+    R2        2.05010  -0.00000   0.00000  -0.00001  -0.00001   2.05009
+    R3        2.05150   0.00000   0.00000   0.00001   0.00001   2.05151
+    R4        2.04896   0.00001  -0.00000   0.00002   0.00002   2.04898
+    R5        2.05010  -0.00000   0.00000  -0.00001  -0.00001   2.05009
+    R6        2.05150   0.00000   0.00000   0.00001   0.00001   2.05151
+    R7        2.04896   0.00001  -0.00000   0.00002   0.00002   2.04898
+    A1        1.94646  -0.00002   0.00000  -0.00003  -0.00002   1.94643
+    A2        1.93978   0.00050  -0.00001   0.00010   0.00009   1.93987
+    A3        1.95364  -0.00046   0.00002   0.00005   0.00006   1.95370
+    A4        1.85624   0.00090  -0.00004   0.00006   0.00002   1.85626
+    A5        1.89000  -0.00085   0.00003   0.00008   0.00011   1.89011
+    A6        1.87336  -0.00002  -0.00000  -0.00027  -0.00027   1.87309
+    A7        1.94646  -0.00002   0.00000  -0.00003  -0.00002   1.94643
+    A8        1.93978   0.00050  -0.00001   0.00010   0.00009   1.93987
+    A9        1.95364  -0.00046   0.00002   0.00005   0.00006   1.95370
+   A10        1.85624   0.00090  -0.00004   0.00006   0.00002   1.85626
+   A11        1.89000  -0.00085   0.00003   0.00008   0.00011   1.89011
+   A12        1.87336  -0.00002  -0.00000  -0.00027  -0.00027   1.87309
+    D1       -0.34906  -0.00264  -0.00000   0.00000  -0.00000  -0.34906
+    D2        1.71903  -0.00119  -0.00006   0.00012   0.00006   1.71909
+    D3       -2.46962  -0.00119  -0.00006  -0.00012  -0.00018  -2.46979
+    D4        1.71903  -0.00119  -0.00006   0.00012   0.00006   1.71909
+    D5       -2.49608   0.00025  -0.00011   0.00024   0.00013  -2.49594
+    D6       -0.40153   0.00025  -0.00011   0.00000  -0.00011  -0.40164
+    D7       -2.46962  -0.00119  -0.00006  -0.00012  -0.00018  -2.46979
+    D8       -0.40153   0.00025  -0.00011   0.00000  -0.00011  -0.40164
+    D9        1.69301   0.00025  -0.00012  -0.00023  -0.00035   1.69266
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000030     0.000450     YES
+ RMS     Force            0.000013     0.000300     YES
+ Maximum Displacement     0.000224     0.001800     YES
+ RMS     Displacement     0.000104     0.001200     YES
+ Predicted change in Energy=-4.255476D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0849         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5237         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1412         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.9351         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3548         -DE/DX =    0.0009              !
+ ! A5    A(3,1,5)              108.289          -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.3356         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5237         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1412         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.9351         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3548         -DE/DX =    0.0009              !
+ ! A11   A(6,2,8)              108.289          -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.3356         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -19.9996         -DE/DX =   -0.0026              !
+ ! D2    D(3,1,2,7)             98.4929         -DE/DX =   -0.0012              !
+ ! D3    D(3,1,2,8)           -141.4986         -DE/DX =   -0.0012              !
+ ! D4    D(4,1,2,6)             98.4929         -DE/DX =   -0.0012              !
+ ! D5    D(4,1,2,7)           -143.0146         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)            -23.0061         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)           -141.4986         -DE/DX =   -0.0012              !
+ ! D8    D(5,1,2,7)            -23.0061         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)             97.0024         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01360147 RMS(Int)=  0.02529626
+ Iteration  2 RMS(Cart)=  0.00062091 RMS(Int)=  0.02529198
+ Iteration  3 RMS(Cart)=  0.00001093 RMS(Int)=  0.02529198
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02529198
+ Iteration  1 RMS(Cart)=  0.00797525 RMS(Int)=  0.01486440
+ Iteration  2 RMS(Cart)=  0.00468600 RMS(Int)=  0.01656457
+ Iteration  3 RMS(Cart)=  0.00275250 RMS(Int)=  0.01886096
+ Iteration  4 RMS(Cart)=  0.00161616 RMS(Int)=  0.02051195
+ Iteration  5 RMS(Cart)=  0.00094867 RMS(Int)=  0.02156011
+ Iteration  6 RMS(Cart)=  0.00055675 RMS(Int)=  0.02219831
+ Iteration  7 RMS(Cart)=  0.00032671 RMS(Int)=  0.02258002
+ Iteration  8 RMS(Cart)=  0.00019170 RMS(Int)=  0.02280634
+ Iteration  9 RMS(Cart)=  0.00011248 RMS(Int)=  0.02293991
+ Iteration 10 RMS(Cart)=  0.00006599 RMS(Int)=  0.02301854
+ Iteration 11 RMS(Cart)=  0.00003872 RMS(Int)=  0.02306476
+ Iteration 12 RMS(Cart)=  0.00002272 RMS(Int)=  0.02309191
+ Iteration 13 RMS(Cart)=  0.00001333 RMS(Int)=  0.02310785
+ Iteration 14 RMS(Cart)=  0.00000782 RMS(Int)=  0.02311721
+ Iteration 15 RMS(Cart)=  0.00000459 RMS(Int)=  0.02312270
+ Iteration 16 RMS(Cart)=  0.00000269 RMS(Int)=  0.02312592
+ Iteration 17 RMS(Cart)=  0.00000158 RMS(Int)=  0.02312781
+ Iteration 18 RMS(Cart)=  0.00000093 RMS(Int)=  0.02312892
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018243   -0.022609    0.005417
+      2          6           0       -1.518243    0.022609    0.005417
+      3          1           0        0.415331   -0.122255   -0.999487
+      4          1           0        0.406412    0.940043    0.323511
+      5          1           0        0.432277   -0.772157    0.670559
+      6          1           0       -1.915331    0.122255   -0.999487
+      7          1           0       -1.906412   -0.940043    0.323511
+      8          1           0       -1.932277    0.772157    0.670559
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537150   0.000000
+     3  H    1.085100   2.183925   0.000000
+     4  H    1.085615   2.155728   1.696727   0.000000
+     5  H    1.084278   2.208754   1.792126   1.747210   0.000000
+     6  H    2.183925   1.085100   2.343454   2.794565   3.016669
+     7  H    2.155728   1.085615   2.794565   2.980584   2.370252
+     8  H    2.208754   1.084278   3.016669   2.370252   2.824185
+                    6          7          8
+     6  H    0.000000
+     7  H    1.696727   0.000000
+     8  H    1.792126   1.747210   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768575    0.002408
+      2          6           0        0.000000   -0.768575    0.002408
+      3          1           0        0.087921    1.168424   -1.002497
+      4          1           0       -0.973655    1.128258    0.320501
+      5          1           0        0.737044    1.204480    0.667549
+      6          1           0       -0.087921   -1.168424   -1.002497
+      7          1           0        0.973655   -1.128258    0.320501
+      8          1           0       -0.737044   -1.204480    0.667549
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1746770          19.8653107          19.7781134
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2665071750 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999946   -0.000000   -0.000000   -0.010433 Ang=  -1.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2226339827     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000721676    0.022142886   -0.002137803
+      2        6          -0.000721676   -0.022142886   -0.002137803
+      3        1          -0.000392110   -0.010969669    0.001151213
+      4        1           0.001577830    0.000034623    0.004518430
+      5        1          -0.001205576   -0.001541182   -0.003531840
+      6        1           0.000392110    0.010969669    0.001151213
+      7        1          -0.001577830   -0.000034622    0.004518430
+      8        1           0.001205576    0.001541182   -0.003531840
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.022142886 RMS     0.007396061
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009761109 RMS     0.003271635
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01418   0.05260   0.05889   0.06063   0.14959
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16745   0.20311
+     Eigenvalues ---    0.34736   0.41145   0.46913   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478181000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.77193749D-03 EMin= 1.41757442D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05497778 RMS(Int)=  0.00245578
+ Iteration  2 RMS(Cart)=  0.00238080 RMS(Int)=  0.00056627
+ Iteration  3 RMS(Cart)=  0.00000424 RMS(Int)=  0.00056626
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056626
+ Iteration  1 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000096
+ ClnCor:  largest displacement from symmetrization is 1.41D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90479   0.00042   0.00000   0.00537   0.00537   2.91016
+    R2        2.05054  -0.00020   0.00000  -0.00069  -0.00069   2.04985
+    R3        2.05151   0.00192   0.00000  -0.00005  -0.00005   2.05146
+    R4        2.04899  -0.00156   0.00000  -0.00069  -0.00069   2.04830
+    R5        2.05054  -0.00020   0.00000  -0.00069  -0.00069   2.04985
+    R6        2.05151   0.00192   0.00000  -0.00005  -0.00005   2.05146
+    R7        2.04899  -0.00156   0.00000  -0.00069  -0.00069   2.04830
+    A1        1.94818  -0.00009   0.00000   0.00294   0.00183   1.95001
+    A2        1.90850   0.00371   0.00000   0.03076   0.03040   1.93890
+    A3        1.98452  -0.00320   0.00000  -0.02600  -0.02643   1.95809
+    A4        1.79460   0.00388   0.00000   0.05326   0.05226   1.84685
+    A5        1.94431  -0.00302   0.00000  -0.04922  -0.05028   1.89402
+    A6        1.87204  -0.00036   0.00000  -0.00158  -0.00128   1.87076
+    A7        1.94818  -0.00009   0.00000   0.00294   0.00183   1.95001
+    A8        1.90850   0.00371   0.00000   0.03076   0.03040   1.93890
+    A9        1.98452  -0.00320   0.00000  -0.02600  -0.02643   1.95809
+   A10        1.79460   0.00388   0.00000   0.05326   0.05226   1.84685
+   A11        1.94431  -0.00302   0.00000  -0.04922  -0.05028   1.89402
+   A12        1.87204  -0.00036   0.00000  -0.00158  -0.00128   1.87076
+    D1       -0.17454  -0.00976   0.00000   0.00000   0.00001  -0.17453
+    D2        1.79930  -0.00296   0.00000   0.08384   0.08419   1.88348
+    D3       -2.39223  -0.00289   0.00000   0.08651   0.08617  -2.30606
+    D4        1.79930  -0.00296   0.00000   0.08384   0.08419   1.88348
+    D5       -2.51005   0.00383   0.00000   0.16767   0.16836  -2.34169
+    D6       -0.41840   0.00390   0.00000   0.17035   0.17034  -0.24805
+    D7       -2.39223  -0.00289   0.00000   0.08651   0.08617  -2.30606
+    D8       -0.41840   0.00390   0.00000   0.17035   0.17034  -0.24805
+    D9        1.67326   0.00397   0.00000   0.17302   0.17232   1.84559
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003128     0.000450     NO
+ RMS     Force            0.001601     0.000300     NO
+ Maximum Displacement     0.135658     0.001800     NO
+ RMS     Displacement     0.054968     0.001200     NO
+ Predicted change in Energy=-1.607498D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019994   -0.001338    0.000917
+      2          6           0       -1.519994    0.001338    0.000917
+      3          1           0        0.421394   -0.089857   -1.002920
+      4          1           0        0.412256    0.930913    0.395298
+      5          1           0        0.427977   -0.802236    0.606705
+      6          1           0       -1.921394    0.089857   -1.002920
+      7          1           0       -1.912256   -0.930913    0.395298
+      8          1           0       -1.927977    0.802236    0.606705
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539991   0.000000
+     3  H    1.084733   2.187463   0.000000
+     4  H    1.085586   2.180192   1.731205   0.000000
+     5  H    1.083913   2.192556   1.760232   1.746066   0.000000
+     6  H    2.187463   1.084733   2.349672   2.847510   2.984337
+     7  H    2.180192   1.085586   2.847510   2.978213   2.353283
+     8  H    2.192556   1.083913   2.984337   2.353283   2.850412
+                    6          7          8
+     6  H    0.000000
+     7  H    1.731205   0.000000
+     8  H    1.760232   1.746066   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769996    0.000407
+      2          6           0        0.000000   -0.769996    0.000407
+      3          1           0        0.087822    1.171549   -1.003429
+      4          1           0       -0.932931    1.160637    0.394789
+      5          1           0        0.800188    1.179369    0.606196
+      6          1           0       -0.087822   -1.171549   -1.003429
+      7          1           0        0.932931   -1.160637    0.394789
+      8          1           0       -0.800188   -1.179369    0.606196
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2477855          19.7604266          19.7418118
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2277103907 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999956   -0.000000   -0.000000    0.009373 Ang=   1.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242744279     A.U. after    9 cycles
+            NFock=  9  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000018710    0.007000960   -0.000468001
+      2        6          -0.000018710   -0.007000960   -0.000468001
+      3        1          -0.000254757   -0.003866937    0.000246174
+      4        1          -0.000081262   -0.000194192    0.000832711
+      5        1          -0.000129112   -0.000496185   -0.000610884
+      6        1           0.000254757    0.003866937    0.000246174
+      7        1           0.000081262    0.000194192    0.000832711
+      8        1           0.000129112    0.000496185   -0.000610884
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007000960 RMS     0.002339610
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003169112 RMS     0.000977651
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.64D-03 DEPred=-1.61D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.99D-01 DXNew= 2.1585D+00 1.1959D+00
+ Trust test= 1.02D+00 RLast= 3.99D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01366   0.05556   0.05783   0.05877   0.14968
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16756   0.20291
+     Eigenvalues ---    0.34789   0.41149   0.46886   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478161000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.73422781D-06 EMin= 1.36643170D-02
+ Quartic linear search produced a step of  0.23850.
+ Iteration  1 RMS(Cart)=  0.01361210 RMS(Int)=  0.00021950
+ Iteration  2 RMS(Cart)=  0.00014349 RMS(Int)=  0.00016531
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016531
+ Iteration  1 RMS(Cart)=  0.00000224 RMS(Int)=  0.00000420
+ Iteration  2 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000468
+ Iteration  3 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000533
+ ClnCor:  largest displacement from symmetrization is 4.38D-10 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91016  -0.00045   0.00128  -0.00119   0.00009   2.91025
+    R2        2.04985  -0.00001  -0.00017   0.00009  -0.00008   2.04977
+    R3        2.05146   0.00011  -0.00001  -0.00073  -0.00074   2.05072
+    R4        2.04830  -0.00002  -0.00016   0.00076   0.00060   2.04890
+    R5        2.04985  -0.00001  -0.00017   0.00009  -0.00008   2.04977
+    R6        2.05146   0.00011  -0.00001  -0.00073  -0.00074   2.05072
+    R7        2.04830  -0.00002  -0.00016   0.00076   0.00060   2.04890
+    A1        1.95001  -0.00033   0.00044  -0.00200  -0.00189   1.94811
+    A2        1.93890   0.00057   0.00725  -0.00201   0.00515   1.94404
+    A3        1.95809  -0.00074  -0.00630   0.00078  -0.00566   1.95243
+    A4        1.84685   0.00147   0.01246   0.00234   0.01454   1.86139
+    A5        1.89402  -0.00097  -0.01199  -0.00020  -0.01252   1.88150
+    A6        1.87076   0.00012  -0.00031   0.00131   0.00109   1.87185
+    A7        1.95001  -0.00033   0.00044  -0.00200  -0.00189   1.94811
+    A8        1.93890   0.00057   0.00725  -0.00201   0.00515   1.94404
+    A9        1.95809  -0.00074  -0.00630   0.00078  -0.00566   1.95243
+   A10        1.84685   0.00147   0.01246   0.00234   0.01454   1.86139
+   A11        1.89402  -0.00097  -0.01199  -0.00020  -0.01252   1.88150
+   A12        1.87076   0.00012  -0.00031   0.00131   0.00109   1.87185
+    D1       -0.17453  -0.00317   0.00000   0.00000   0.00000  -0.17453
+    D2        1.88348  -0.00117   0.02008   0.00033   0.02051   1.90399
+    D3       -2.30606  -0.00113   0.02055   0.00115   0.02160  -2.28446
+    D4        1.88348  -0.00117   0.02008   0.00033   0.02051   1.90399
+    D5       -2.34169   0.00083   0.04015   0.00067   0.04101  -2.30068
+    D6       -0.24805   0.00087   0.04063   0.00149   0.04210  -0.20595
+    D7       -2.30606  -0.00113   0.02055   0.00115   0.02160  -2.28446
+    D8       -0.24805   0.00087   0.04063   0.00149   0.04210  -0.20595
+    D9        1.84559   0.00091   0.04110   0.00230   0.04320   1.88878
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000585     0.000450     NO
+ RMS     Force            0.000300     0.000300     YES
+ Maximum Displacement     0.033464     0.001800     NO
+ RMS     Displacement     0.013612     0.001200     NO
+ Predicted change in Energy=-6.492656D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020010    0.003521    0.000554
+      2          6           0       -1.520010   -0.003521    0.000554
+      3          1           0        0.420039   -0.082535   -1.004000
+      4          1           0        0.411494    0.927786    0.413006
+      5          1           0        0.427540   -0.809809    0.590440
+      6          1           0       -1.920039    0.082535   -1.004000
+      7          1           0       -1.911494   -0.927786    0.413006
+      8          1           0       -1.927540    0.809809    0.590440
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540036   0.000000
+     3  H    1.084692   2.186129   0.000000
+     4  H    1.085193   2.183611   1.740325   0.000000
+     5  H    1.084229   2.188840   1.752490   1.746705   0.000000
+     6  H    2.186129   1.084692   2.345892   2.856291   2.974835
+     7  H    2.183611   1.085193   2.856291   2.973116   2.348719
+     8  H    2.188840   1.084229   2.974835   2.348719   2.858246
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740325   0.000000
+     8  H    1.752490   1.746705   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770018    0.000246
+      2          6           0        0.000000   -0.770018    0.000246
+      3          1           0        0.087884    1.169649   -1.004308
+      4          1           0       -0.922466    1.165723    0.412698
+      5          1           0        0.815185    1.173825    0.590132
+      6          1           0       -0.087884   -1.169649   -1.004308
+      7          1           0        0.922466   -1.165723    0.412698
+      8          1           0       -0.815185   -1.173825    0.590132
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1955431          19.7610879          19.7547941
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2303626248 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999998   -0.000000    0.000000    0.002137 Ang=   0.24 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243404876     A.U. after    8 cycles
+            NFock=  8  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000071459    0.003125792   -0.000231138
+      2        6           0.000071459   -0.003125792   -0.000231138
+      3        1           0.000007939   -0.001988556    0.000170057
+      4        1          -0.000001821   -0.000063298   -0.000001393
+      5        1           0.000025893   -0.000025687    0.000062474
+      6        1          -0.000007939    0.001988556    0.000170057
+      7        1           0.000001821    0.000063298   -0.000001393
+      8        1          -0.000025893    0.000025687    0.000062474
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003125792 RMS     0.001073223
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001571755 RMS     0.000463416
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.61D-05 DEPred=-6.49D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 9.87D-02 DXNew= 2.1585D+00 2.9595D-01
+ Trust test= 1.02D+00 RLast= 9.87D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01341   0.05631   0.05729   0.05879   0.14992
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16754   0.20278
+     Eigenvalues ---    0.34780   0.41149   0.46945   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478161000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.12716727D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99734    0.00266
+ Iteration  1 RMS(Cart)=  0.00012774 RMS(Int)=  0.00000026
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000025
+ Iteration  1 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000071
+ ClnCor:  largest displacement from symmetrization is 1.81D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91025  -0.00003  -0.00000  -0.00014  -0.00014   2.91010
+    R2        2.04977   0.00000   0.00000   0.00001   0.00001   2.04978
+    R3        2.05072  -0.00006   0.00000  -0.00011  -0.00011   2.05061
+    R4        2.04890   0.00006  -0.00000   0.00014   0.00014   2.04903
+    R5        2.04977   0.00000   0.00000   0.00001   0.00001   2.04978
+    R6        2.05072  -0.00006   0.00000  -0.00011  -0.00011   2.05061
+    R7        2.04890   0.00006  -0.00000   0.00014   0.00014   2.04903
+    A1        1.94811  -0.00000   0.00001   0.00008   0.00009   1.94820
+    A2        1.94404   0.00030  -0.00001   0.00009   0.00008   1.94412
+    A3        1.95243  -0.00028   0.00002  -0.00004  -0.00003   1.95240
+    A4        1.86139   0.00053  -0.00004   0.00006   0.00002   1.86141
+    A5        1.88150  -0.00050   0.00003   0.00012   0.00016   1.88166
+    A6        1.87185  -0.00003  -0.00000  -0.00032  -0.00032   1.87153
+    A7        1.94811  -0.00000   0.00001   0.00008   0.00009   1.94820
+    A8        1.94404   0.00030  -0.00001   0.00009   0.00008   1.94412
+    A9        1.95243  -0.00028   0.00002  -0.00004  -0.00003   1.95240
+   A10        1.86139   0.00053  -0.00004   0.00006   0.00002   1.86141
+   A11        1.88150  -0.00050   0.00003   0.00012   0.00016   1.88166
+   A12        1.87185  -0.00003  -0.00000  -0.00032  -0.00032   1.87153
+    D1       -0.17453  -0.00157  -0.00000   0.00000  -0.00000  -0.17453
+    D2        1.90399  -0.00070  -0.00005   0.00019   0.00014   1.90413
+    D3       -2.28446  -0.00072  -0.00006  -0.00019  -0.00024  -2.28471
+    D4        1.90399  -0.00070  -0.00005   0.00019   0.00014   1.90413
+    D5       -2.30068   0.00017  -0.00011   0.00039   0.00028  -2.30041
+    D6       -0.20595   0.00015  -0.00011   0.00001  -0.00010  -0.20605
+    D7       -2.28446  -0.00072  -0.00006  -0.00019  -0.00024  -2.28471
+    D8       -0.20595   0.00015  -0.00011   0.00001  -0.00010  -0.20605
+    D9        1.88878   0.00013  -0.00011  -0.00037  -0.00048   1.88830
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000063     0.000450     YES
+ RMS     Force            0.000027     0.000300     YES
+ Maximum Displacement     0.000289     0.001800     YES
+ RMS     Displacement     0.000128     0.001200     YES
+ Predicted change in Energy=-5.412515D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0852         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0842         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0842         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.6187         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.3855         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.866          -DE/DX =   -0.0003              !
+ ! A4    A(3,1,4)              106.6498         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              107.8022         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.2491         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6187         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.3855         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.866          -DE/DX =   -0.0003              !
+ ! A10   A(6,2,7)              106.6498         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              107.8022         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.2491         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             -9.9997         -DE/DX =   -0.0016              !
+ ! D2    D(3,1,2,7)            109.0905         -DE/DX =   -0.0007              !
+ ! D3    D(3,1,2,8)           -130.8902         -DE/DX =   -0.0007              !
+ ! D4    D(4,1,2,6)            109.0905         -DE/DX =   -0.0007              !
+ ! D5    D(4,1,2,7)           -131.8193         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)            -11.8            -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)           -130.8902         -DE/DX =   -0.0007              !
+ ! D8    D(5,1,2,7)            -11.8            -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)            108.2193         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01350545 RMS(Int)=  0.02528773
+ Iteration  2 RMS(Cart)=  0.00062460 RMS(Int)=  0.02528344
+ Iteration  3 RMS(Cart)=  0.00001076 RMS(Int)=  0.02528343
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02528343
+ Iteration  1 RMS(Cart)=  0.00792732 RMS(Int)=  0.01485045
+ Iteration  2 RMS(Cart)=  0.00465966 RMS(Int)=  0.01655022
+ Iteration  3 RMS(Cart)=  0.00273716 RMS(Int)=  0.01884347
+ Iteration  4 RMS(Cart)=  0.00160699 RMS(Int)=  0.02049109
+ Iteration  5 RMS(Cart)=  0.00094308 RMS(Int)=  0.02153656
+ Iteration  6 RMS(Cart)=  0.00055332 RMS(Int)=  0.02217283
+ Iteration  7 RMS(Cart)=  0.00032458 RMS(Int)=  0.02255321
+ Iteration  8 RMS(Cart)=  0.00019038 RMS(Int)=  0.02277865
+ Iteration  9 RMS(Cart)=  0.00011166 RMS(Int)=  0.02291165
+ Iteration 10 RMS(Cart)=  0.00006549 RMS(Int)=  0.02298991
+ Iteration 11 RMS(Cart)=  0.00003841 RMS(Int)=  0.02303590
+ Iteration 12 RMS(Cart)=  0.00002253 RMS(Int)=  0.02306290
+ Iteration 13 RMS(Cart)=  0.00001321 RMS(Int)=  0.02307875
+ Iteration 14 RMS(Cart)=  0.00000775 RMS(Int)=  0.02308804
+ Iteration 15 RMS(Cart)=  0.00000454 RMS(Int)=  0.02309350
+ Iteration 16 RMS(Cart)=  0.00000266 RMS(Int)=  0.02309669
+ Iteration 17 RMS(Cart)=  0.00000156 RMS(Int)=  0.02309857
+ Iteration 18 RMS(Cart)=  0.00000092 RMS(Int)=  0.02309967
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019745   -0.020317    0.001791
+      2          6           0       -1.519745    0.020317    0.001791
+      3          1           0        0.420923   -0.030909   -1.006192
+      4          1           0        0.408192    0.905971    0.412424
+      5          1           0        0.433225   -0.830520    0.591977
+      6          1           0       -1.920923    0.030909   -1.006192
+      7          1           0       -1.908192   -0.905971    0.412424
+      8          1           0       -1.933225    0.830520    0.591977
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540026   0.000000
+     3  H    1.084935   2.187429   0.000000
+     4  H    1.085135   2.161005   1.700111   0.000000
+     5  H    1.084304   2.210506   1.787085   1.745929   0.000000
+     6  H    2.187429   1.084935   2.342661   2.864084   2.972914
+     7  H    2.161005   1.085135   2.864084   2.940878   2.349502
+     8  H    2.210506   1.084304   2.972914   2.349502   2.891217
+                    6          7          8
+     6  H    0.000000
+     7  H    1.700111   0.000000
+     8  H    1.787085   1.745929   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.769914   -0.000796   -0.012383
+      2          6           0       -0.769914   -0.000796    0.012383
+      3          1           0        1.171179    1.007187   -0.018840
+      4          1           0        1.148793   -0.411429    0.917859
+      5          1           0        1.191721   -0.590982   -0.818281
+      6          1           0       -1.171179    1.007187    0.018840
+      7          1           0       -1.148793   -0.411429   -0.917859
+      8          1           0       -1.191721   -0.590982    0.818281
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2902854          19.7675554          19.7378911
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2314822826 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.23D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.501221   -0.501221   -0.498776    0.498776 Ang=-119.84 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656811.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2221816740     A.U. after    9 cycles
+            NFock=  9  Conv=0.29D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000485294    0.020271490   -0.000899159
+      2        6          -0.000485292   -0.020271489   -0.000899157
+      3        1          -0.000268150   -0.009594583    0.000124519
+      4        1           0.001445184   -0.000435688    0.004500875
+      5        1          -0.001282198   -0.001261079   -0.003726235
+      6        1           0.000268148    0.009594583    0.000124517
+      7        1          -0.001445185    0.000435688    0.004500874
+      8        1           0.001282198    0.001261080   -0.003726235
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.020271490 RMS     0.006731618
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008633669 RMS     0.002983910
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01338   0.05281   0.05880   0.06021   0.14982
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16780   0.20295
+     Eigenvalues ---    0.34773   0.41149   0.46945   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478161000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.92899648D-03 EMin= 1.33787698D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05751898 RMS(Int)=  0.00269493
+ Iteration  2 RMS(Cart)=  0.00260175 RMS(Int)=  0.00062197
+ Iteration  3 RMS(Cart)=  0.00000520 RMS(Int)=  0.00062195
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062195
+ Iteration  1 RMS(Cart)=  0.00000337 RMS(Int)=  0.00000633
+ Iteration  2 RMS(Cart)=  0.00000198 RMS(Int)=  0.00000706
+ Iteration  3 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000804
+ Iteration  4 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000874
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91023   0.00014   0.00000   0.00331   0.00331   2.91354
+    R2        2.05023  -0.00012   0.00000  -0.00046  -0.00046   2.04977
+    R3        2.05061   0.00185   0.00000  -0.00062  -0.00062   2.04999
+    R4        2.04904  -0.00157   0.00000  -0.00005  -0.00005   2.04899
+    R5        2.05023  -0.00012   0.00000  -0.00046  -0.00046   2.04977
+    R6        2.05061   0.00185   0.00000  -0.00062  -0.00062   2.04999
+    R7        2.04904  -0.00157   0.00000  -0.00005  -0.00005   2.04899
+    A1        1.94970   0.00001   0.00000   0.00235   0.00113   1.95083
+    A2        1.91274   0.00338   0.00000   0.03128   0.03090   1.94364
+    A3        1.98331  -0.00313   0.00000  -0.02787  -0.02835   1.95496
+    A4        1.80035   0.00347   0.00000   0.05612   0.05506   1.85541
+    A5        1.93627  -0.00271   0.00000  -0.05129  -0.05250   1.88377
+    A6        1.87062  -0.00024   0.00000  -0.00072  -0.00039   1.87023
+    A7        1.94970   0.00001   0.00000   0.00235   0.00113   1.95083
+    A8        1.91274   0.00338   0.00000   0.03128   0.03090   1.94364
+    A9        1.98331  -0.00313   0.00000  -0.02787  -0.02835   1.95496
+   A10        1.80035   0.00347   0.00000   0.05612   0.05506   1.85541
+   A11        1.93627  -0.00271   0.00000  -0.05129  -0.05250   1.88377
+   A12        1.87062  -0.00024   0.00000  -0.00072  -0.00039   1.87023
+    D1       -0.00001  -0.00863   0.00000   0.00000   0.00001   0.00001
+    D2        1.98413  -0.00241   0.00000   0.08798   0.08836   2.07249
+    D3       -2.20699  -0.00240   0.00000   0.09081   0.09042  -2.11657
+    D4        1.98413  -0.00241   0.00000   0.08798   0.08836   2.07249
+    D5       -2.31491   0.00381   0.00000   0.17596   0.17670  -2.13821
+    D6       -0.22285   0.00383   0.00000   0.17879   0.17877  -0.04409
+    D7       -2.20699  -0.00240   0.00000   0.09081   0.09042  -2.11657
+    D8       -0.22285   0.00383   0.00000   0.17879   0.17877  -0.04409
+    D9        1.86920   0.00384   0.00000   0.18161   0.18083   2.05003
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003167     0.000450     NO
+ RMS     Force            0.001599     0.000300     NO
+ Maximum Displacement     0.138590     0.001800     NO
+ RMS     Displacement     0.057527     0.001200     NO
+ Predicted change in Energy=-1.722278D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020886    0.002156   -0.000090
+      2          6           0       -1.520886   -0.002156   -0.000089
+      3          1           0        0.423249    0.003284   -1.007393
+      4          1           0        0.413568    0.889038    0.485763
+      5          1           0        0.429655   -0.855914    0.521720
+      6          1           0       -1.923249   -0.003284   -1.007393
+      7          1           0       -1.913568   -0.889038    0.485763
+      8          1           0       -1.929655    0.855914    0.521720
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541779   0.000000
+     3  H    1.084692   2.189601   0.000000
+     4  H    1.084809   2.184581   1.736136   0.000000
+     5  H    1.084278   2.192213   1.753980   1.745396   0.000000
+     6  H    2.189601   1.084692   2.346507   2.913154   2.932801
+     7  H    2.184581   1.084809   2.913154   2.928671   2.343733
+     8  H    2.192213   1.084278   2.932801   2.343733   2.914909
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736136   0.000000
+     8  H    1.753980   1.745396   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.770885    0.000040   -0.002671
+      2          6           0       -0.770885    0.000040    0.002671
+      3          1           0        1.173247    1.007343   -0.004062
+      4          1           0        1.169111   -0.485812    0.881736
+      5          1           0        1.174273   -0.521769   -0.863283
+      6          1           0       -1.173247    1.007343    0.004062
+      7          1           0       -1.169111   -0.485812   -0.881736
+      8          1           0       -1.174273   -0.521769    0.863282
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3191888          19.7099635          19.7096599
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2071018153 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999994   -0.000000   -0.003577   -0.000000 Ang=  -0.41 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656783.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239249881     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000184984    0.003933480   -0.000124805
+      2        6           0.000184985   -0.003933480   -0.000124805
+      3        1          -0.000270338   -0.001992351   -0.000093784
+      4        1          -0.000051505   -0.000134163    0.000927567
+      5        1          -0.000174001   -0.000370262   -0.000708977
+      6        1           0.000270337    0.001992351   -0.000093785
+      7        1           0.000051505    0.000134163    0.000927567
+      8        1           0.000174001    0.000370262   -0.000708977
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003933480 RMS     0.001326790
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001684979 RMS     0.000595262
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.74D-03 DEPred=-1.72D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.18D-01 DXNew= 2.1585D+00 1.2547D+00
+ Trust test= 1.01D+00 RLast= 4.18D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01312   0.05595   0.05731   0.05872   0.14984
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16793   0.20273
+     Eigenvalues ---    0.34823   0.41151   0.46837   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478131000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.71262698D-06 EMin= 1.31218458D-02
+ Quartic linear search produced a step of  0.24015.
+ Iteration  1 RMS(Cart)=  0.01437568 RMS(Int)=  0.00024230
+ Iteration  2 RMS(Cart)=  0.00015877 RMS(Int)=  0.00018278
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00018278
+ Iteration  1 RMS(Cart)=  0.00000332 RMS(Int)=  0.00000622
+ Iteration  2 RMS(Cart)=  0.00000195 RMS(Int)=  0.00000694
+ Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00000790
+ Iteration  4 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000859
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91354  -0.00068   0.00080  -0.00183  -0.00104   2.91250
+    R2        2.04977  -0.00002  -0.00011   0.00005  -0.00006   2.04971
+    R3        2.04999   0.00029  -0.00015  -0.00020  -0.00035   2.04965
+    R4        2.04899  -0.00011  -0.00001   0.00056   0.00055   2.04953
+    R5        2.04977  -0.00002  -0.00011   0.00005  -0.00006   2.04971
+    R6        2.04999   0.00029  -0.00015  -0.00020  -0.00035   2.04965
+    R7        2.04899  -0.00011  -0.00001   0.00056   0.00055   2.04953
+    A1        1.95083  -0.00034   0.00027  -0.00217  -0.00226   1.94857
+    A2        1.94364   0.00026   0.00742  -0.00211   0.00520   1.94884
+    A3        1.95496  -0.00049  -0.00681   0.00094  -0.00602   1.94894
+    A4        1.85541   0.00100   0.01322   0.00254   0.01548   1.87089
+    A5        1.88377  -0.00049  -0.01261  -0.00008  -0.01307   1.87071
+    A6        1.87023   0.00013  -0.00009   0.00113   0.00113   1.87136
+    A7        1.95083  -0.00034   0.00027  -0.00217  -0.00226   1.94857
+    A8        1.94364   0.00026   0.00742  -0.00211   0.00520   1.94884
+    A9        1.95496  -0.00049  -0.00681   0.00094  -0.00602   1.94894
+   A10        1.85541   0.00100   0.01322   0.00254   0.01548   1.87089
+   A11        1.88377  -0.00049  -0.01261  -0.00008  -0.01307   1.87071
+   A12        1.87023   0.00013  -0.00009   0.00113   0.00113   1.87136
+    D1        0.00001  -0.00168   0.00000   0.00000  -0.00000   0.00001
+    D2        2.07249  -0.00048   0.02122   0.00036   0.02168   2.09417
+    D3       -2.11657  -0.00046   0.02171   0.00099   0.02258  -2.09399
+    D4        2.07249  -0.00048   0.02122   0.00036   0.02168   2.09417
+    D5       -2.13821   0.00073   0.04243   0.00072   0.04336  -2.09484
+    D6       -0.04409   0.00074   0.04293   0.00135   0.04427   0.00018
+    D7       -2.11657  -0.00046   0.02171   0.00099   0.02258  -2.09399
+    D8       -0.04409   0.00074   0.04293   0.00135   0.04427   0.00018
+    D9        2.05003   0.00076   0.04343   0.00198   0.04517   2.09520
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000677     0.000450     NO
+ RMS     Force            0.000336     0.000300     NO
+ Maximum Displacement     0.034478     0.001800     NO
+ RMS     Displacement     0.014376     0.001200     NO
+ Predicted change in Energy=-7.149058D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020582    0.007203    0.000184
+      2          6           0       -1.520582   -0.007203    0.000184
+      3          1           0        0.420642    0.010945   -1.007996
+      4          1           0        0.412746    0.884007    0.504008
+      5          1           0        0.429140   -0.862125    0.503804
+      6          1           0       -1.920642   -0.010945   -1.007996
+      7          1           0       -1.912746   -0.884007    0.504008
+      8          1           0       -1.929140    0.862125    0.503804
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541231   0.000000
+     3  H    1.084662   2.187489   0.000000
+     4  H    1.084626   2.187658   1.745982   0.000000
+     5  H    1.084567   2.187679   1.745814   1.746209   0.000000
+     6  H    2.187489   1.084662   2.341387   2.920923   2.920878
+     7  H    2.187658   1.084626   2.920923   2.921263   2.341988
+     8  H    2.187679   1.084567   2.920878   2.341988   2.921391
+                    6          7          8
+     6  H    0.000000
+     7  H    1.745982   0.000000
+     8  H    1.745814   1.746209   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770615    0.000082
+      2          6           0        0.000000   -0.770615    0.000082
+      3          1           0       -0.000003    1.170693   -1.008099
+      4          1           0       -0.873100    1.170958    0.503905
+      5          1           0        0.873110    1.171030    0.503702
+      6          1           0        0.000003   -1.170693   -1.008099
+      7          1           0        0.873100   -1.170958    0.503905
+      8          1           0       -0.873110   -1.171030    0.503702
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2456004          19.7303301          19.7292060
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2162955486 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.500243    0.500243    0.499757   -0.499757 Ang= 119.97 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239966896     A.U. after    8 cycles
+            NFock=  8  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000101370    0.000029853   -0.000099576
+      2        6           0.000101370   -0.000029853   -0.000099576
+      3        1           0.000002429    0.000013698    0.000017393
+      4        1           0.000010851   -0.000023850    0.000024076
+      5        1           0.000011127   -0.000010187    0.000058106
+      6        1          -0.000002429   -0.000013698    0.000017393
+      7        1          -0.000010851    0.000023850    0.000024076
+      8        1          -0.000011127    0.000010187    0.000058106
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000101370 RMS     0.000046947
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000076871 RMS     0.000024222
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -7.17D-05 DEPred=-7.15D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 1.04D-01 DXNew= 2.1585D+00 3.1122D-01
+ Trust test= 1.00D+00 RLast= 1.04D-01 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01309   0.05672   0.05676   0.05875   0.15000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16796   0.20265
+     Eigenvalues ---    0.34766   0.41151   0.46866   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478081000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.33693158D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99539    0.00461
+ Iteration  1 RMS(Cart)=  0.00021164 RMS(Int)=  0.00000016
+ Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000015
+ Iteration  1 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000073
+ ClnCor:  largest displacement from symmetrization is 1.08D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91250  -0.00008   0.00000  -0.00029  -0.00028   2.91222
+    R2        2.04971  -0.00002   0.00000  -0.00002  -0.00002   2.04969
+    R3        2.04965  -0.00000   0.00000   0.00000   0.00001   2.04965
+    R4        2.04953   0.00004  -0.00000   0.00009   0.00009   2.04963
+    R5        2.04971  -0.00002   0.00000  -0.00002  -0.00002   2.04969
+    R6        2.04965  -0.00000   0.00000   0.00000   0.00001   2.04965
+    R7        2.04953   0.00004  -0.00000   0.00009   0.00009   2.04963
+    A1        1.94857   0.00002   0.00001   0.00025   0.00026   1.94883
+    A2        1.94884   0.00001  -0.00002   0.00002   0.00000   1.94884
+    A3        1.94894  -0.00001   0.00003  -0.00013  -0.00010   1.94883
+    A4        1.87089  -0.00001  -0.00007   0.00009   0.00002   1.87091
+    A5        1.87071   0.00001   0.00006   0.00016   0.00022   1.87093
+    A6        1.87136  -0.00002  -0.00001  -0.00040  -0.00041   1.87095
+    A7        1.94857   0.00002   0.00001   0.00025   0.00026   1.94883
+    A8        1.94884   0.00001  -0.00002   0.00002   0.00000   1.94884
+    A9        1.94894  -0.00001   0.00003  -0.00013  -0.00010   1.94883
+   A10        1.87089  -0.00001  -0.00007   0.00009   0.00002   1.87091
+   A11        1.87071   0.00001   0.00006   0.00016   0.00022   1.87093
+   A12        1.87136  -0.00002  -0.00001  -0.00040  -0.00041   1.87095
+    D1        0.00001   0.00001   0.00000   0.00000  -0.00000   0.00000
+    D2        2.09417   0.00002  -0.00010   0.00030   0.00020   2.09437
+    D3       -2.09399  -0.00002  -0.00010  -0.00029  -0.00039  -2.09438
+    D4        2.09417   0.00002  -0.00010   0.00030   0.00020   2.09437
+    D5       -2.09484   0.00003  -0.00020   0.00060   0.00040  -2.09444
+    D6        0.00018  -0.00000  -0.00020   0.00001  -0.00019  -0.00001
+    D7       -2.09399  -0.00002  -0.00010  -0.00029  -0.00039  -2.09438
+    D8        0.00018  -0.00000  -0.00020   0.00001  -0.00019  -0.00001
+    D9        2.09520  -0.00004  -0.00021  -0.00058  -0.00079   2.09442
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000077     0.000450     YES
+ RMS     Force            0.000025     0.000300     YES
+ Maximum Displacement     0.000409     0.001800     YES
+ RMS     Displacement     0.000212     0.001200     YES
+ Predicted change in Energy=-6.684887D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5412         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0846         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0846         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6448         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.6605         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.6659         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.1943         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.1836         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.2213         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6448         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.6605         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.6659         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.1943         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.1836         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.2213         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)              0.0003         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            119.9873         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)           -119.9767         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            119.9873         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)           -120.0257         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)              0.0103         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)           -119.9767         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)              0.0103         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)            120.0463         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01347282 RMS(Int)=  0.02528585
+ Iteration  2 RMS(Cart)=  0.00062545 RMS(Int)=  0.02528155
+ Iteration  3 RMS(Cart)=  0.00001072 RMS(Int)=  0.02528155
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02528155
+ Iteration  1 RMS(Cart)=  0.00792070 RMS(Int)=  0.01484900
+ Iteration  2 RMS(Cart)=  0.00465976 RMS(Int)=  0.01654931
+ Iteration  3 RMS(Cart)=  0.00273916 RMS(Int)=  0.01884246
+ Iteration  4 RMS(Cart)=  0.00160900 RMS(Int)=  0.02049015
+ Iteration  5 RMS(Cart)=  0.00094466 RMS(Int)=  0.02153585
+ Iteration  6 RMS(Cart)=  0.00055443 RMS(Int)=  0.02217240
+ Iteration  7 RMS(Cart)=  0.00032534 RMS(Int)=  0.02255305
+ Iteration  8 RMS(Cart)=  0.00019088 RMS(Int)=  0.02277870
+ Iteration  9 RMS(Cart)=  0.00011199 RMS(Int)=  0.02291185
+ Iteration 10 RMS(Cart)=  0.00006570 RMS(Int)=  0.02299023
+ Iteration 11 RMS(Cart)=  0.00003854 RMS(Int)=  0.02303629
+ Iteration 12 RMS(Cart)=  0.00002261 RMS(Int)=  0.02306335
+ Iteration 13 RMS(Cart)=  0.00001326 RMS(Int)=  0.02307923
+ Iteration 14 RMS(Cart)=  0.00000778 RMS(Int)=  0.02308855
+ Iteration 15 RMS(Cart)=  0.00000456 RMS(Int)=  0.02309402
+ Iteration 16 RMS(Cart)=  0.00000268 RMS(Int)=  0.02309722
+ Iteration 17 RMS(Cart)=  0.00000157 RMS(Int)=  0.02309911
+ Iteration 18 RMS(Cart)=  0.00000092 RMS(Int)=  0.02310021
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020394   -0.016638   -0.001234
+      2          6           0       -1.520394    0.016638   -0.001234
+      3          1           0        0.423791    0.062504   -1.005218
+      4          1           0        0.408007    0.862443    0.502151
+      5          1           0        0.433190   -0.882910    0.504301
+      6          1           0       -1.923791   -0.062504   -1.005218
+      7          1           0       -1.908007   -0.862443    0.502151
+      8          1           0       -1.933190    0.882910    0.504301
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541147   0.000000
+     3  H    1.084886   2.188594   0.000000
+     4  H    1.084630   2.165066   1.706550   0.000000
+     5  H    1.084617   2.209353   1.781164   1.745536   0.000000
+     6  H    2.188594   1.084886   2.350908   2.926597   2.916689
+     7  H    2.165066   1.084630   2.926597   2.887759   2.341287
+     8  H    2.209353   1.084617   2.916689   2.341287   2.952605
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706550   0.000000
+     8  H    1.781164   1.745536   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770574   -0.000548
+      2          6           0        0.000000   -0.770574   -0.000548
+      3          1           0       -0.087834    1.172168   -1.004533
+      4          1           0       -0.887245    1.139115    0.502836
+      5          1           0        0.857157    1.201977    0.504987
+      6          1           0        0.087834   -1.172168   -1.004533
+      7          1           0        0.887245   -1.139115    0.502836
+      8          1           0       -0.857157   -1.201977    0.504987
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3173852          19.7360238          19.7174400
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2172425086 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999945   -0.000000   -0.000000   -0.010482 Ang=  -1.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2225084958     A.U. after    9 cycles
+            NFock=  9  Conv=0.25D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000184064    0.017249640    0.000111461
+      2        6          -0.000184064   -0.017249640    0.000111461
+      3        1          -0.000150552   -0.007556706   -0.000608946
+      4        1           0.001309655   -0.000872966    0.004401533
+      5        1          -0.001379745   -0.000906790   -0.003904048
+      6        1           0.000150552    0.007556706   -0.000608946
+      7        1          -0.001309655    0.000872966    0.004401533
+      8        1           0.001379745    0.000906790   -0.003904048
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017249640 RMS     0.005736666
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007041034 RMS     0.002597311
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01306   0.05331   0.05878   0.05973   0.14997
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16829   0.20286
+     Eigenvalues ---    0.34771   0.41151   0.46866   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478091000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.99605433D-03 EMin= 1.30586164D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05869238 RMS(Int)=  0.00280052
+ Iteration  2 RMS(Cart)=  0.00270375 RMS(Int)=  0.00064752
+ Iteration  3 RMS(Cart)=  0.00000566 RMS(Int)=  0.00064750
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064750
+ Iteration  1 RMS(Cart)=  0.00000664 RMS(Int)=  0.00001244
+ Iteration  2 RMS(Cart)=  0.00000390 RMS(Int)=  0.00001386
+ Iteration  3 RMS(Cart)=  0.00000229 RMS(Int)=  0.00001578
+ Iteration  4 RMS(Cart)=  0.00000135 RMS(Int)=  0.00001716
+ Iteration  5 RMS(Cart)=  0.00000079 RMS(Int)=  0.00001804
+ ClnCor:  largest displacement from symmetrization is 2.66D-09 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91235  -0.00021   0.00000  -0.00010  -0.00010   2.91224
+    R2        2.05014  -0.00004   0.00000  -0.00037  -0.00037   2.04977
+    R3        2.04965   0.00180   0.00000  -0.00014  -0.00014   2.04951
+    R4        2.04963  -0.00162   0.00000   0.00007   0.00007   2.04970
+    R5        2.05014  -0.00004   0.00000  -0.00037  -0.00037   2.04977
+    R6        2.04965   0.00180   0.00000  -0.00014  -0.00014   2.04951
+    R7        2.04963  -0.00162   0.00000   0.00007   0.00007   2.04970
+    A1        1.94999   0.00008   0.00000   0.00158   0.00031   1.95030
+    A2        1.91748   0.00294   0.00000   0.03062   0.03024   1.94772
+    A3        1.97986  -0.00298   0.00000  -0.02962  -0.03014   1.94972
+    A4        1.81058   0.00291   0.00000   0.05774   0.05668   1.86726
+    A5        1.92632  -0.00225   0.00000  -0.05180  -0.05310   1.87323
+    A6        1.87025  -0.00010   0.00000   0.00037   0.00072   1.87097
+    A7        1.94999   0.00008   0.00000   0.00158   0.00031   1.95030
+    A8        1.91748   0.00294   0.00000   0.03062   0.03024   1.94772
+    A9        1.97986  -0.00298   0.00000  -0.02962  -0.03014   1.94972
+   A10        1.81058   0.00291   0.00000   0.05774   0.05668   1.86726
+   A11        1.92632  -0.00225   0.00000  -0.05180  -0.05310   1.87323
+   A12        1.87025  -0.00010   0.00000   0.00037   0.00072   1.87097
+    D1        0.17453  -0.00704   0.00000   0.00000   0.00001   0.17454
+    D2        2.17413  -0.00166   0.00000   0.08997   0.09036   2.26449
+    D3       -2.01641  -0.00170   0.00000   0.09239   0.09199  -1.92442
+    D4        2.17413  -0.00166   0.00000   0.08997   0.09036   2.26449
+    D5       -2.10945   0.00371   0.00000   0.17995   0.18070  -1.92875
+    D6       -0.01680   0.00368   0.00000   0.18237   0.18233   0.16553
+    D7       -2.01641  -0.00170   0.00000   0.09239   0.09199  -1.92442
+    D8       -0.01680   0.00368   0.00000   0.18237   0.18233   0.16553
+    D9        2.07585   0.00365   0.00000   0.18479   0.18396   2.25981
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003168     0.000450     NO
+ RMS     Force            0.001598     0.000300     NO
+ Maximum Displacement     0.140852     0.001800     NO
+ RMS     Displacement     0.058723     0.001200     NO
+ Predicted change in Energy=-1.771922D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020522    0.006218   -0.000272
+      2          6           0       -1.520522   -0.006218   -0.000272
+      3          1           0        0.421638    0.097272   -1.003951
+      4          1           0        0.413006    0.838026    0.574457
+      5          1           0        0.429097   -0.901859    0.429766
+      6          1           0       -1.921638   -0.097272   -1.003951
+      7          1           0       -1.913006   -0.838026    0.574457
+      8          1           0       -1.929097    0.901859    0.429766
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541094   0.000000
+     3  H    1.084692   2.188622   0.000000
+     4  H    1.084556   2.186685   1.743606   0.000000
+     5  H    1.084653   2.188177   1.747530   1.745966   0.000000
+     6  H    2.188622   1.084692   2.351337   2.969295   2.868598
+     7  H    2.186685   1.084556   2.969295   2.866964   2.347436
+     8  H    2.188177   1.084653   2.868598   2.347436   2.968919
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743606   0.000000
+     8  H    1.747530   1.745966   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770547   -0.000121
+      2          6           0        0.000000   -0.770547   -0.000121
+      3          1           0       -0.087814    1.172384   -1.003800
+      4          1           0       -0.828613    1.169731    0.574608
+      5          1           0        0.911346    1.171780    0.429917
+      6          1           0        0.087814   -1.172384   -1.003800
+      7          1           0        0.828613   -1.169731    0.574608
+      8          1           0       -0.911346   -1.171780    0.429917
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2738197          19.7298474          19.7263663
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2158234810 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999949   -0.000000   -0.000000    0.010052 Ang=   1.15 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242786339     A.U. after    9 cycles
+            NFock=  9  Conv=0.29D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000260600    0.000642773   -0.000028701
+      2        6           0.000260600   -0.000642773   -0.000028701
+      3        1          -0.000258092    0.000187343   -0.000109990
+      4        1          -0.000081284   -0.000282176    0.000805763
+      5        1          -0.000115295   -0.000320127   -0.000667072
+      6        1           0.000258092   -0.000187343   -0.000109990
+      7        1           0.000081284    0.000282176    0.000805763
+      8        1           0.000115295    0.000320127   -0.000667072
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000805763 RMS     0.000397067
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000713409 RMS     0.000308875
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.77D-03 DEPred=-1.77D-03 R= 9.99D-01
+ TightC=F SS=  1.41D+00  RLast= 4.27D-01 DXNew= 2.1585D+00 1.2796D+00
+ Trust test= 9.99D-01 RLast= 4.27D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01313   0.05656   0.05683   0.05880   0.14988
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16846   0.20252
+     Eigenvalues ---    0.34786   0.41152   0.46800   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478081000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.99671771D-06 EMin= 1.31278072D-02
+ Quartic linear search produced a step of  0.21649.
+ Iteration  1 RMS(Cart)=  0.01329895 RMS(Int)=  0.00021582
+ Iteration  2 RMS(Cart)=  0.00013508 RMS(Int)=  0.00016834
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016834
+ Iteration  1 RMS(Cart)=  0.00000383 RMS(Int)=  0.00000716
+ Iteration  2 RMS(Cart)=  0.00000225 RMS(Int)=  0.00000799
+ Iteration  3 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000909
+ Iteration  4 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000989
+ ClnCor:  largest displacement from symmetrization is 4.09D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91224  -0.00071  -0.00002  -0.00182  -0.00184   2.91040
+    R2        2.04977   0.00002  -0.00008   0.00012   0.00004   2.04981
+    R3        2.04951   0.00018  -0.00003  -0.00036  -0.00039   2.04912
+    R4        2.04970  -0.00004   0.00001   0.00070   0.00071   2.05041
+    R5        2.04977   0.00002  -0.00008   0.00012   0.00004   2.04981
+    R6        2.04951   0.00018  -0.00003  -0.00036  -0.00039   2.04912
+    R7        2.04970  -0.00004   0.00001   0.00070   0.00071   2.05041
+    A1        1.95030  -0.00034   0.00007  -0.00222  -0.00248   1.94782
+    A2        1.94772  -0.00006   0.00655  -0.00175   0.00471   1.95243
+    A3        1.94972  -0.00014  -0.00652   0.00124  -0.00543   1.94429
+    A4        1.86726   0.00040   0.01227   0.00239   0.01441   1.88167
+    A5        1.87323   0.00006  -0.01149  -0.00020  -0.01205   1.86118
+    A6        1.87097   0.00011   0.00015   0.00075   0.00098   1.87195
+    A7        1.95030  -0.00034   0.00007  -0.00222  -0.00248   1.94782
+    A8        1.94772  -0.00006   0.00655  -0.00175   0.00471   1.95243
+    A9        1.94972  -0.00014  -0.00652   0.00124  -0.00543   1.94429
+   A10        1.86726   0.00040   0.01227   0.00239   0.01441   1.88167
+   A11        1.87323   0.00006  -0.01149  -0.00020  -0.01205   1.86118
+   A12        1.87097   0.00011   0.00015   0.00075   0.00098   1.87195
+    D1        0.17454   0.00004   0.00000   0.00000  -0.00000   0.17454
+    D2        2.26449   0.00028   0.01956   0.00034   0.01999   2.28448
+    D3       -1.92442   0.00029   0.01991   0.00094   0.02074  -1.90368
+    D4        2.26449   0.00028   0.01956   0.00034   0.01999   2.28448
+    D5       -1.92875   0.00052   0.03912   0.00068   0.03998  -1.88877
+    D6        0.16553   0.00053   0.03947   0.00128   0.04073   0.20626
+    D7       -1.92442   0.00029   0.01991   0.00094   0.02074  -1.90368
+    D8        0.16553   0.00053   0.03947   0.00128   0.04073   0.20626
+    D9        2.25981   0.00054   0.03983   0.00188   0.04148   2.30129
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000713     0.000450     NO
+ RMS     Force            0.000314     0.000300     NO
+ Maximum Displacement     0.032185     0.001800     NO
+ RMS     Displacement     0.013299     0.001200     NO
+ Predicted change in Energy=-6.268590D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019984    0.010779    0.000665
+      2          6           0       -1.519984   -0.010779    0.000665
+      3          1           0        0.418057    0.104263   -1.004022
+      4          1           0        0.412380    0.831626    0.590623
+      5          1           0        0.428751   -0.905953    0.412734
+      6          1           0       -1.918057   -0.104263   -1.004022
+      7          1           0       -1.912380   -0.831626    0.590623
+      8          1           0       -1.928751    0.905953    0.412734
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540118   0.000000
+     3  H    1.084711   2.186008   0.000000
+     4  H    1.084350   2.189001   1.752708   0.000000
+     5  H    1.085030   2.183736   1.740071   1.746737   0.000000
+     6  H    2.186008   1.084711   2.345401   2.974847   2.856118
+     7  H    2.189001   1.084350   2.974847   2.858481   2.349056
+     8  H    2.183736   1.085030   2.856118   2.349056   2.973351
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752708   0.000000
+     8  H    1.740071   1.746737   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770059    0.000295
+      2          6           0        0.000000   -0.770059    0.000295
+      3          1           0       -0.087902    1.169402   -1.004392
+      4          1           0       -0.815273    1.173908    0.590254
+      5          1           0        0.922364    1.165954    0.412365
+      6          1           0        0.087902   -1.169402   -1.004392
+      7          1           0        0.815273   -1.173908    0.590254
+      8          1           0       -0.922364   -1.165954    0.412365
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1956388          19.7597506          19.7533361
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2295886480 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999998   -0.000000   -0.000000    0.002008 Ang=   0.23 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243404856     A.U. after    8 cycles
+            NFock=  8  Conv=0.58D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000065502   -0.002960367   -0.000266073
+      2        6           0.000065502    0.002960367   -0.000266073
+      3        1          -0.000015735    0.002016827    0.000189102
+      4        1           0.000003359   -0.000040956    0.000008900
+      5        1           0.000010630   -0.000032161    0.000068071
+      6        1           0.000015735   -0.002016827    0.000189102
+      7        1          -0.000003359    0.000040956    0.000008900
+      8        1          -0.000010630    0.000032161    0.000068071
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002960367 RMS     0.001038830
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001584758 RMS     0.000467463
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.19D-05 DEPred=-6.27D-05 R= 9.87D-01
+ TightC=F SS=  1.41D+00  RLast= 9.55D-02 DXNew= 2.1585D+00 2.8659D-01
+ Trust test= 9.87D-01 RLast= 9.55D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01333   0.05631   0.05729   0.05884   0.14994
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16859   0.20241
+     Eigenvalues ---    0.34698   0.41151   0.46844   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478061000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.87690792D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99393    0.00607
+ Iteration  1 RMS(Cart)=  0.00026565 RMS(Int)=  0.00000027
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000026
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 1.09D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91040  -0.00008   0.00001  -0.00031  -0.00030   2.91010
+    R2        2.04981  -0.00001  -0.00000  -0.00001  -0.00001   2.04980
+    R3        2.04912  -0.00002   0.00000  -0.00004  -0.00004   2.04909
+    R4        2.05041   0.00006  -0.00000   0.00013   0.00013   2.05054
+    R5        2.04981  -0.00001  -0.00000  -0.00001  -0.00001   2.04980
+    R6        2.04912  -0.00002   0.00000  -0.00004  -0.00004   2.04909
+    R7        2.05041   0.00006  -0.00000   0.00013   0.00013   2.05054
+    A1        1.94782   0.00003   0.00002   0.00034   0.00035   1.94817
+    A2        1.95243  -0.00027  -0.00003   0.00001  -0.00002   1.95241
+    A3        1.94429   0.00026   0.00003  -0.00021  -0.00018   1.94411
+    A4        1.88167  -0.00053  -0.00009   0.00007  -0.00002   1.88165
+    A5        1.86118   0.00055   0.00007   0.00019   0.00026   1.86144
+    A6        1.87195  -0.00002  -0.00001  -0.00041  -0.00041   1.87154
+    A7        1.94782   0.00003   0.00002   0.00034   0.00035   1.94817
+    A8        1.95243  -0.00027  -0.00003   0.00001  -0.00002   1.95241
+    A9        1.94429   0.00026   0.00003  -0.00021  -0.00018   1.94411
+   A10        1.88167  -0.00053  -0.00009   0.00007  -0.00002   1.88165
+   A11        1.86118   0.00055   0.00007   0.00019   0.00026   1.86144
+   A12        1.87195  -0.00002  -0.00001  -0.00041  -0.00041   1.87154
+    D1        0.17454   0.00158   0.00000   0.00000  -0.00000   0.17454
+    D2        2.28448   0.00073  -0.00012   0.00034   0.00022   2.28469
+    D3       -1.90368   0.00070  -0.00013  -0.00032  -0.00045  -1.90413
+    D4        2.28448   0.00073  -0.00012   0.00034   0.00022   2.28469
+    D5       -1.88877  -0.00012  -0.00024   0.00067   0.00043  -1.88834
+    D6        0.20626  -0.00015  -0.00025   0.00002  -0.00023   0.20603
+    D7       -1.90368   0.00070  -0.00013  -0.00032  -0.00045  -1.90413
+    D8        0.20626  -0.00015  -0.00025   0.00002  -0.00023   0.20603
+    D9        2.30129  -0.00019  -0.00025  -0.00064  -0.00090   2.30040
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000081     0.000450     YES
+ RMS     Force            0.000030     0.000300     YES
+ Maximum Displacement     0.000517     0.001800     YES
+ RMS     Displacement     0.000266     0.001200     YES
+ Predicted change in Energy=-8.329986D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5401         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0843         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.085          -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0843         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.085          -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.6019         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.8658         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              111.3996         -DE/DX =    0.0003              !
+ ! A4    A(3,1,4)              107.8115         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              106.6377         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.2549         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6019         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.8658         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              111.3996         -DE/DX =    0.0003              !
+ ! A10   A(6,2,7)              107.8115         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              106.6377         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.2549         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             10.0003         -DE/DX =    0.0016              !
+ ! D2    D(3,1,2,7)            130.8909         -DE/DX =    0.0007              !
+ ! D3    D(3,1,2,8)           -109.0727         -DE/DX =    0.0007              !
+ ! D4    D(4,1,2,6)            130.8909         -DE/DX =    0.0007              !
+ ! D5    D(4,1,2,7)           -108.2185         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)             11.8179         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)           -109.0727         -DE/DX =    0.0007              !
+ ! D8    D(5,1,2,7)             11.8179         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)            131.8543         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01350568 RMS(Int)=  0.02529064
+ Iteration  2 RMS(Cart)=  0.00062337 RMS(Int)=  0.02528635
+ Iteration  3 RMS(Cart)=  0.00001081 RMS(Int)=  0.02528635
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02528635
+ Iteration  1 RMS(Cart)=  0.00795602 RMS(Int)=  0.01485967
+ Iteration  2 RMS(Cart)=  0.00468762 RMS(Int)=  0.01656122
+ Iteration  3 RMS(Cart)=  0.00275887 RMS(Int)=  0.01885718
+ Iteration  4 RMS(Cart)=  0.00162227 RMS(Int)=  0.02050815
+ Iteration  5 RMS(Cart)=  0.00095334 RMS(Int)=  0.02155675
+ Iteration  6 RMS(Cart)=  0.00056002 RMS(Int)=  0.02219558
+ Iteration  7 RMS(Cart)=  0.00032890 RMS(Int)=  0.02257790
+ Iteration  8 RMS(Cart)=  0.00019313 RMS(Int)=  0.02280472
+ Iteration  9 RMS(Cart)=  0.00011340 RMS(Int)=  0.02293868
+ Iteration 10 RMS(Cart)=  0.00006658 RMS(Int)=  0.02301759
+ Iteration 11 RMS(Cart)=  0.00003909 RMS(Int)=  0.02306401
+ Iteration 12 RMS(Cart)=  0.00002295 RMS(Int)=  0.02309129
+ Iteration 13 RMS(Cart)=  0.00001347 RMS(Int)=  0.02310732
+ Iteration 14 RMS(Cart)=  0.00000791 RMS(Int)=  0.02311673
+ Iteration 15 RMS(Cart)=  0.00000464 RMS(Int)=  0.02312226
+ Iteration 16 RMS(Cart)=  0.00000273 RMS(Int)=  0.02312550
+ Iteration 17 RMS(Cart)=  0.00000160 RMS(Int)=  0.02312741
+ Iteration 18 RMS(Cart)=  0.00000094 RMS(Int)=  0.02312853
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019906   -0.012850   -0.003346
+      2          6           0       -1.519906    0.012850   -0.003346
+      3          1           0        0.423391    0.155522   -0.996301
+      4          1           0        0.405813    0.810399    0.587512
+      5          1           0        0.431695   -0.926768    0.412135
+      6          1           0       -1.923391   -0.155522   -0.996301
+      7          1           0       -1.905813   -0.810399    0.587512
+      8          1           0       -1.931695    0.926768    0.412135
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540026   0.000000
+     3  H    1.084947   2.186942   0.000000
+     4  H    1.084332   2.166470   1.713954   0.000000
+     5  H    1.085100   2.205505   1.776263   1.746189   0.000000
+     6  H    2.186942   1.084947   2.367305   2.977694   2.850428
+     7  H    2.166470   1.084332   2.977694   2.823226   2.346965
+     8  H    2.205505   1.085100   2.850428   2.346965   3.003532
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713954   0.000000
+     8  H    1.776263   1.746189   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770013   -0.001487
+      2          6           0        0.000000   -0.770013   -0.001487
+      3          1           0       -0.175081    1.170632   -0.994442
+      4          1           0       -0.829574    1.142129    0.589371
+      5          1           0        0.906919    1.196996    0.413994
+      6          1           0        0.175081   -1.170632   -0.994442
+      7          1           0        0.829574   -1.142129    0.589371
+      8          1           0       -0.906919   -1.196996    0.413994
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2443105          19.7803589          19.7286859
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2296898177 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999946   -0.000000   -0.000000   -0.010398 Ang=  -1.19 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2235120310     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000071497    0.014163129    0.000787294
+      2        6           0.000071497   -0.014163129    0.000787294
+      3        1          -0.000044664   -0.005550114   -0.000996140
+      4        1           0.001178209   -0.001273112    0.004221448
+      5        1          -0.001476674   -0.000510298   -0.004012603
+      6        1           0.000044664    0.005550114   -0.000996140
+      7        1          -0.001178209    0.001273112    0.004221448
+      8        1           0.001476674    0.000510298   -0.004012603
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014163129 RMS     0.004764354
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005496965 RMS     0.002249308
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01330   0.05392   0.05888   0.05937   0.14997
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16898   0.20268
+     Eigenvalues ---    0.34715   0.41152   0.46844   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478071000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.93416477D-03 EMin= 1.33007003D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05787892 RMS(Int)=  0.00271968
+ Iteration  2 RMS(Cart)=  0.00262876 RMS(Int)=  0.00063190
+ Iteration  3 RMS(Cart)=  0.00000535 RMS(Int)=  0.00063189
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063189
+ Iteration  1 RMS(Cart)=  0.00000943 RMS(Int)=  0.00001755
+ Iteration  2 RMS(Cart)=  0.00000554 RMS(Int)=  0.00001956
+ Iteration  3 RMS(Cart)=  0.00000326 RMS(Int)=  0.00002227
+ Iteration  4 RMS(Cart)=  0.00000192 RMS(Int)=  0.00002423
+ Iteration  5 RMS(Cart)=  0.00000113 RMS(Int)=  0.00002547
+ Iteration  6 RMS(Cart)=  0.00000066 RMS(Int)=  0.00002623
+ ClnCor:  largest displacement from symmetrization is 1.19D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91023  -0.00053   0.00000  -0.00361  -0.00361   2.90661
+    R2        2.05025   0.00003   0.00000  -0.00012  -0.00012   2.05013
+    R3        2.04909   0.00175   0.00000   0.00005   0.00005   2.04914
+    R4        2.05054  -0.00167   0.00000   0.00040   0.00040   2.05094
+    R5        2.05025   0.00003   0.00000  -0.00012  -0.00012   2.05013
+    R6        2.04909   0.00175   0.00000   0.00005   0.00005   2.04914
+    R7        2.05054  -0.00167   0.00000   0.00040   0.00040   2.05094
+    A1        1.94900   0.00016   0.00000   0.00081  -0.00042   1.94858
+    A2        1.92109   0.00251   0.00000   0.02913   0.02877   1.94986
+    A3        1.97523  -0.00283   0.00000  -0.03079  -0.03131   1.94392
+    A4        1.82195   0.00236   0.00000   0.05728   0.05629   1.87824
+    A5        1.91772  -0.00179   0.00000  -0.05032  -0.05162   1.86610
+    A6        1.87103   0.00004   0.00000   0.00150   0.00183   1.87286
+    A7        1.94900   0.00016   0.00000   0.00081  -0.00042   1.94858
+    A8        1.92109   0.00251   0.00000   0.02913   0.02877   1.94986
+    A9        1.97523  -0.00283   0.00000  -0.03079  -0.03131   1.94392
+   A10        1.82195   0.00236   0.00000   0.05728   0.05629   1.87824
+   A11        1.91772  -0.00179   0.00000  -0.05032  -0.05162   1.86610
+   A12        1.87103   0.00004   0.00000   0.00150   0.00183   1.87286
+    D1        0.34906  -0.00550   0.00000   0.00000   0.00001   0.34907
+    D2        2.36422  -0.00096   0.00000   0.08877   0.08913   2.45335
+    D3       -1.82586  -0.00103   0.00000   0.09062   0.09021  -1.73564
+    D4        2.36422  -0.00096   0.00000   0.08877   0.08913   2.45335
+    D5       -1.90380   0.00358   0.00000   0.17753   0.17825  -1.72555
+    D6        0.18931   0.00351   0.00000   0.17939   0.17933   0.36864
+    D7       -1.82586  -0.00103   0.00000   0.09062   0.09021  -1.73564
+    D8        0.18931   0.00351   0.00000   0.17939   0.17933   0.36864
+    D9        2.28242   0.00344   0.00000   0.18124   0.18041   2.46283
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003140     0.000450     NO
+ RMS     Force            0.001593     0.000300     NO
+ Maximum Displacement     0.142332     0.001800     NO
+ RMS     Displacement     0.057933     0.001200     NO
+ Predicted change in Energy=-1.726344D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018997    0.009529    0.000370
+      2          6           0       -1.518997   -0.009529    0.000370
+      3          1           0        0.416972    0.189580   -0.992689
+      4          1           0        0.410755    0.779698    0.655503
+      5          1           0        0.426398   -0.938485    0.336816
+      6          1           0       -1.916972   -0.189580   -0.992689
+      7          1           0       -1.910755   -0.779698    0.655503
+      8          1           0       -1.926398    0.938485    0.336816
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.538113   0.000000
+     3  H    1.084882   2.184900   0.000000
+     4  H    1.084358   2.185411   1.750661   0.000000
+     5  H    1.085312   2.181907   1.743618   1.747558   0.000000
+     6  H    2.184900   1.084882   2.364542   3.012366   2.796395
+     7  H    2.185411   1.084358   3.012366   2.796627   2.364119
+     8  H    2.181907   1.085312   2.796395   2.364119   3.009762
+                    6          7          8
+     6  H    0.000000
+     7  H    1.750661   0.000000
+     8  H    1.743618   1.747558   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.769056    0.000165
+      2          6           0        0.000000   -0.769056    0.000165
+      3          1           0       -0.175106    1.169232   -0.992895
+      4          1           0       -0.765256    1.170327    0.655297
+      5          1           0        0.952989    1.164679    0.336610
+      6          1           0        0.175106   -1.169232   -0.992895
+      7          1           0        0.765256   -1.170327    0.655297
+      8          1           0       -0.952989   -1.164679    0.336610
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1244921          19.8047355          19.7983196
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2518125544 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999951   -0.000000   -0.000000    0.009856 Ang=   1.13 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252153834     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000156262   -0.002235061   -0.000304771
+      2        6           0.000156262    0.002235061   -0.000304771
+      3        1          -0.000252756    0.001858927    0.000241879
+      4        1          -0.000037060   -0.000291356    0.000698546
+      5        1          -0.000047330   -0.000124320   -0.000635654
+      6        1           0.000252756   -0.001858927    0.000241879
+      7        1           0.000037060    0.000291356    0.000698546
+      8        1           0.000047330    0.000124320   -0.000635654
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002235061 RMS     0.000898461
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001405388 RMS     0.000488199
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.70D-03 DEPred=-1.73D-03 R= 9.87D-01
+ TightC=F SS=  1.41D+00  RLast= 4.20D-01 DXNew= 2.1585D+00 1.2590D+00
+ Trust test= 9.87D-01 RLast= 4.20D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01367   0.05655   0.05720   0.05902   0.14983
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16935   0.20232
+     Eigenvalues ---    0.34691   0.41152   0.46747   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478071000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.94115544D-06 EMin= 1.36680650D-02
+ Quartic linear search produced a step of  0.17961.
+ Iteration  1 RMS(Cart)=  0.01099191 RMS(Int)=  0.00015986
+ Iteration  2 RMS(Cart)=  0.00009155 RMS(Int)=  0.00013154
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013154
+ Iteration  1 RMS(Cart)=  0.00000346 RMS(Int)=  0.00000643
+ Iteration  2 RMS(Cart)=  0.00000204 RMS(Int)=  0.00000717
+ Iteration  3 RMS(Cart)=  0.00000120 RMS(Int)=  0.00000817
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000888
+ ClnCor:  largest displacement from symmetrization is 2.61D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90661  -0.00050  -0.00065  -0.00109  -0.00174   2.90487
+    R2        2.05013  -0.00001  -0.00002  -0.00000  -0.00002   2.05011
+    R3        2.04914   0.00020   0.00001  -0.00017  -0.00016   2.04898
+    R4        2.05094  -0.00011   0.00007   0.00041   0.00048   2.05142
+    R5        2.05013  -0.00001  -0.00002  -0.00000  -0.00002   2.05011
+    R6        2.04914   0.00020   0.00001  -0.00017  -0.00016   2.04898
+    R7        2.05094  -0.00011   0.00007   0.00041   0.00048   2.05142
+    A1        1.94858  -0.00032  -0.00007  -0.00220  -0.00253   1.94605
+    A2        1.94986  -0.00029   0.00517  -0.00126   0.00383   1.95369
+    A3        1.94392   0.00024  -0.00562   0.00194  -0.00380   1.94012
+    A4        1.87824  -0.00010   0.01011   0.00204   0.01195   1.89019
+    A5        1.86610   0.00046  -0.00927  -0.00059  -0.01014   1.85595
+    A6        1.87286   0.00004   0.00033   0.00020   0.00060   1.87346
+    A7        1.94858  -0.00032  -0.00007  -0.00220  -0.00253   1.94605
+    A8        1.94986  -0.00029   0.00517  -0.00126   0.00383   1.95369
+    A9        1.94392   0.00024  -0.00562   0.00194  -0.00380   1.94012
+   A10        1.87824  -0.00010   0.01011   0.00204   0.01195   1.89019
+   A11        1.86610   0.00046  -0.00927  -0.00059  -0.01014   1.85595
+   A12        1.87286   0.00004   0.00033   0.00020   0.00060   1.87346
+    D1        0.34907   0.00141   0.00000   0.00000   0.00000   0.34907
+    D2        2.45335   0.00085   0.01601   0.00020   0.01628   2.46963
+    D3       -1.73564   0.00088   0.01620   0.00092   0.01703  -1.71861
+    D4        2.45335   0.00085   0.01601   0.00020   0.01628   2.46963
+    D5       -1.72555   0.00030   0.03202   0.00039   0.03255  -1.69300
+    D6        0.36864   0.00033   0.03221   0.00111   0.03331   0.40195
+    D7       -1.73564   0.00088   0.01620   0.00092   0.01703  -1.71861
+    D8        0.36864   0.00033   0.03221   0.00111   0.03331   0.40195
+    D9        2.46283   0.00035   0.03240   0.00184   0.03407   2.49690
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000503     0.000450     NO
+ RMS     Force            0.000264     0.000300     YES
+ Maximum Displacement     0.027169     0.001800     NO
+ RMS     Displacement     0.010993     0.001200     NO
+ Predicted change in Energy=-4.467026D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018485    0.013030    0.001726
+      2          6           0       -1.518485   -0.013030    0.001726
+      3          1           0        0.413072    0.195025   -0.992316
+      4          1           0        0.410752    0.773066    0.668151
+      5          1           0        0.426582   -0.940413    0.322439
+      6          1           0       -1.913072   -0.195025   -0.992316
+      7          1           0       -1.910752   -0.773066    0.668151
+      8          1           0       -1.926582    0.940413    0.322439
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537191   0.000000
+     3  H    1.084869   2.182274   0.000000
+     4  H    1.084274   2.187241   1.758206   0.000000
+     5  H    1.085566   2.178573   1.737234   1.748078   0.000000
+     6  H    2.182274   1.084869   2.358619   3.015710   2.785348
+     7  H    2.187241   1.084274   3.015710   2.789248   2.368681
+     8  H    2.178573   1.085566   2.785348   2.368681   3.012455
+                    6          7          8
+     6  H    0.000000
+     7  H    1.758206   0.000000
+     8  H    1.737234   1.748078   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768596    0.000767
+      2          6           0        0.000000   -0.768596    0.000767
+      3          1           0       -0.175279    1.166211   -0.993275
+      4          1           0       -0.753277    1.173691    0.667192
+      5          1           0        0.960224    1.160470    0.321480
+      6          1           0        0.175279   -1.166211   -0.993275
+      7          1           0        0.753277   -1.173691    0.667192
+      8          1           0       -0.960224   -1.160470    0.321480
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0656891          19.8387114          19.8152147
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2645250845 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001545 Ang=   0.18 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252587696     A.U. after    8 cycles
+            NFock=  8  Conv=0.63D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000008030   -0.004962283   -0.000670133
+      2        6          -0.000008030    0.004962283   -0.000670133
+      3        1          -0.000041493    0.003336542    0.000597613
+      4        1           0.000018021   -0.000020911    0.000012631
+      5        1          -0.000012864   -0.000021148    0.000059889
+      6        1           0.000041493   -0.003336542    0.000597613
+      7        1          -0.000018021    0.000020911    0.000012631
+      8        1           0.000012864    0.000021148    0.000059889
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004962283 RMS     0.001745706
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002649776 RMS     0.000780925
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.34D-05 DEPred=-4.47D-05 R= 9.71D-01
+ TightC=F SS=  1.41D+00  RLast= 7.82D-02 DXNew= 2.1585D+00 2.3462D-01
+ Trust test= 9.71D-01 RLast= 7.82D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01407   0.05614   0.05776   0.05905   0.14976
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16986   0.20217
+     Eigenvalues ---    0.34618   0.41152   0.46768   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478051000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.98692089D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99001    0.00999
+ Iteration  1 RMS(Cart)=  0.00029044 RMS(Int)=  0.00000040
+ Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000039
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 2.49D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90487  -0.00006   0.00002  -0.00022  -0.00021   2.90466
+    R2        2.05011  -0.00000   0.00000   0.00000   0.00000   2.05011
+    R3        2.04898  -0.00000   0.00000   0.00001   0.00001   2.04899
+    R4        2.05142   0.00003  -0.00000   0.00008   0.00007   2.05149
+    R5        2.05011  -0.00000   0.00000   0.00000   0.00000   2.05011
+    R6        2.04898  -0.00000   0.00000   0.00001   0.00001   2.04899
+    R7        2.05142   0.00003  -0.00000   0.00008   0.00007   2.05149
+    A1        1.94605   0.00003   0.00003   0.00033   0.00036   1.94641
+    A2        1.95369  -0.00045  -0.00004   0.00006   0.00002   1.95372
+    A3        1.94012   0.00043   0.00004  -0.00034  -0.00030   1.93982
+    A4        1.89019  -0.00088  -0.00012   0.00004  -0.00008   1.89011
+    A5        1.85595   0.00093   0.00010   0.00025   0.00035   1.85630
+    A6        1.87346  -0.00001  -0.00001  -0.00034  -0.00035   1.87311
+    A7        1.94605   0.00003   0.00003   0.00033   0.00036   1.94641
+    A8        1.95369  -0.00045  -0.00004   0.00006   0.00002   1.95372
+    A9        1.94012   0.00043   0.00004  -0.00034  -0.00030   1.93982
+   A10        1.89019  -0.00088  -0.00012   0.00004  -0.00008   1.89011
+   A11        1.85595   0.00093   0.00010   0.00025   0.00035   1.85630
+   A12        1.87346  -0.00001  -0.00001  -0.00034  -0.00035   1.87311
+    D1        0.34907   0.00265  -0.00000   0.00000  -0.00000   0.34907
+    D2        2.46963   0.00121  -0.00016   0.00033   0.00016   2.46979
+    D3       -1.71861   0.00118  -0.00017  -0.00030  -0.00047  -1.71908
+    D4        2.46963   0.00121  -0.00016   0.00033   0.00016   2.46979
+    D5       -1.69300  -0.00023  -0.00033   0.00066   0.00033  -1.69267
+    D6        0.40195  -0.00026  -0.00033   0.00002  -0.00031   0.40164
+    D7       -1.71861   0.00118  -0.00017  -0.00030  -0.00047  -1.71908
+    D8        0.40195  -0.00026  -0.00033   0.00002  -0.00031   0.40164
+    D9        2.49690  -0.00028  -0.00034  -0.00061  -0.00095   2.49595
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000057     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.000589     0.001800     YES
+ RMS     Displacement     0.000290     0.001200     YES
+ Predicted change in Energy=-8.210349D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5372         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0849         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0843         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0843         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5005         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.9384         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              111.1608         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.3            -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.3382         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.3414         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5005         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.9384         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              111.1608         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.3            -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.3382         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.3414         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             20.0003         -DE/DX =    0.0026              !
+ ! D2    D(3,1,2,7)            141.4994         -DE/DX =    0.0012              !
+ ! D3    D(3,1,2,8)            -98.469          -DE/DX =    0.0012              !
+ ! D4    D(4,1,2,6)            141.4994         -DE/DX =    0.0012              !
+ ! D5    D(4,1,2,7)            -97.0016         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)             23.03           -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            -98.469          -DE/DX =    0.0012              !
+ ! D8    D(5,1,2,7)             23.03           -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            143.0616         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01360113 RMS(Int)=  0.02530138
+ Iteration  2 RMS(Cart)=  0.00061833 RMS(Int)=  0.02529710
+ Iteration  3 RMS(Cart)=  0.00001102 RMS(Int)=  0.02529710
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02529710
+ Iteration  1 RMS(Cart)=  0.00803201 RMS(Int)=  0.01487988
+ Iteration  2 RMS(Cart)=  0.00474124 RMS(Int)=  0.01658334
+ Iteration  3 RMS(Cart)=  0.00279473 RMS(Int)=  0.01888426
+ Iteration  4 RMS(Cart)=  0.00164558 RMS(Int)=  0.02054077
+ Iteration  5 RMS(Cart)=  0.00096825 RMS(Int)=  0.02159413
+ Iteration  6 RMS(Cart)=  0.00056946 RMS(Int)=  0.02223659
+ Iteration  7 RMS(Cart)=  0.00033483 RMS(Int)=  0.02262153
+ Iteration  8 RMS(Cart)=  0.00019684 RMS(Int)=  0.02285017
+ Iteration  9 RMS(Cart)=  0.00011571 RMS(Int)=  0.02298535
+ Iteration 10 RMS(Cart)=  0.00006801 RMS(Int)=  0.02306507
+ Iteration 11 RMS(Cart)=  0.00003998 RMS(Int)=  0.02311202
+ Iteration 12 RMS(Cart)=  0.00002350 RMS(Int)=  0.02313965
+ Iteration 13 RMS(Cart)=  0.00001381 RMS(Int)=  0.02315590
+ Iteration 14 RMS(Cart)=  0.00000812 RMS(Int)=  0.02316545
+ Iteration 15 RMS(Cart)=  0.00000477 RMS(Int)=  0.02317107
+ Iteration 16 RMS(Cart)=  0.00000280 RMS(Int)=  0.02317437
+ Iteration 17 RMS(Cart)=  0.00000165 RMS(Int)=  0.02317631
+ Iteration 18 RMS(Cart)=  0.00000097 RMS(Int)=  0.02317745
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018505   -0.010198   -0.004816
+      2          6           0       -1.518505    0.010198   -0.004816
+      3          1           0        0.420619    0.245690   -0.979647
+      4          1           0        0.402127    0.752340    0.663796
+      5          1           0        0.428873   -0.961089    0.320668
+      6          1           0       -1.920619   -0.245690   -0.979647
+      7          1           0       -1.902127   -0.752340    0.663796
+      8          1           0       -1.928873    0.961089    0.320668
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537145   0.000000
+     3  H    1.085113   2.183106   0.000000
+     4  H    1.084285   2.164866   1.719867   0.000000
+     5  H    1.085604   2.200368   1.774036   1.747654   0.000000
+     6  H    2.183106   1.085113   2.392247   3.015314   2.778980
+     7  H    2.164866   1.084285   3.015314   2.752027   2.365349
+     8  H    2.200368   1.085604   2.778980   2.365349   3.041996
+                    6          7          8
+     6  H    0.000000
+     7  H    1.719867   0.000000
+     8  H    1.774036   1.747654   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768572   -0.002140
+      2          6           0        0.000000   -0.768572   -0.002140
+      3          1           0       -0.261202    1.167255   -0.976972
+      4          1           0       -0.767562    1.142043    0.666471
+      5          1           0        0.945363    1.191522    0.323343
+      6          1           0        0.261202   -1.167255   -0.976972
+      7          1           0        0.767562   -1.142043    0.666471
+      8          1           0       -0.945363   -1.191522    0.323343
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0974530          19.8620461          19.7875612
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2635219363 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999948   -0.000000    0.000000   -0.010243 Ang=  -1.17 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2248658820     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000213638    0.012019032    0.001218977
+      2        6           0.000213638   -0.012019032    0.001218977
+      3        1           0.000058433   -0.004237545   -0.001193870
+      4        1           0.001072551   -0.001602557    0.004014600
+      5        1          -0.001560744   -0.000090182   -0.004039707
+      6        1          -0.000058433    0.004237545   -0.001193870
+      7        1          -0.001072551    0.001602557    0.004014600
+      8        1           0.001560744    0.000090182   -0.004039707
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012019032 RMS     0.004122833
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004501266 RMS     0.002044160
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01405   0.05444   0.05909   0.05923   0.14988
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17027   0.20250
+     Eigenvalues ---    0.34645   0.41153   0.46768   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478051000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.77612422D-03 EMin= 1.40457346D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05550299 RMS(Int)=  0.00249381
+ Iteration  2 RMS(Cart)=  0.00241998 RMS(Int)=  0.00058580
+ Iteration  3 RMS(Cart)=  0.00000449 RMS(Int)=  0.00058579
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058579
+ Iteration  1 RMS(Cart)=  0.00001056 RMS(Int)=  0.00001945
+ Iteration  2 RMS(Cart)=  0.00000622 RMS(Int)=  0.00002168
+ Iteration  3 RMS(Cart)=  0.00000366 RMS(Int)=  0.00002469
+ Iteration  4 RMS(Cart)=  0.00000215 RMS(Int)=  0.00002686
+ Iteration  5 RMS(Cart)=  0.00000127 RMS(Int)=  0.00002824
+ Iteration  6 RMS(Cart)=  0.00000075 RMS(Int)=  0.00002909
+ ClnCor:  largest displacement from symmetrization is 9.10D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90478  -0.00072   0.00000  -0.00589  -0.00589   2.89889
+    R2        2.05057   0.00009   0.00000   0.00004   0.00004   2.05061
+    R3        2.04900   0.00173   0.00000   0.00064   0.00064   2.04964
+    R4        2.05149  -0.00172   0.00000   0.00024   0.00024   2.05173
+    R5        2.05057   0.00009   0.00000   0.00004   0.00004   2.05061
+    R6        2.04900   0.00173   0.00000   0.00064   0.00064   2.04964
+    R7        2.05149  -0.00172   0.00000   0.00024   0.00024   2.05173
+    A1        1.94702   0.00027   0.00000   0.00045  -0.00069   1.94633
+    A2        1.92244   0.00219   0.00000   0.02738   0.02706   1.94950
+    A3        1.97099  -0.00276   0.00000  -0.03137  -0.03186   1.93913
+    A4        1.83073   0.00200   0.00000   0.05503   0.05414   1.88487
+    A5        1.91327  -0.00150   0.00000  -0.04718  -0.04842   1.86486
+    A6        1.87274   0.00016   0.00000   0.00226   0.00258   1.87531
+    A7        1.94702   0.00027   0.00000   0.00045  -0.00069   1.94633
+    A8        1.92244   0.00219   0.00000   0.02738   0.02706   1.94950
+    A9        1.97099  -0.00276   0.00000  -0.03137  -0.03186   1.93913
+   A10        1.83073   0.00200   0.00000   0.05503   0.05414   1.88487
+   A11        1.91327  -0.00150   0.00000  -0.04718  -0.04842   1.86486
+   A12        1.87274   0.00016   0.00000   0.00226   0.00258   1.87531
+    D1        0.52359  -0.00450   0.00000   0.00000   0.00001   0.52360
+    D2        2.54920  -0.00051   0.00000   0.08503   0.08537   2.63457
+    D3       -1.64058  -0.00062   0.00000   0.08614   0.08575  -1.55483
+    D4        2.54920  -0.00051   0.00000   0.08503   0.08537   2.63457
+    D5       -1.70838   0.00347   0.00000   0.17006   0.17072  -1.53766
+    D6        0.38503   0.00337   0.00000   0.17117   0.17111   0.55613
+    D7       -1.64058  -0.00062   0.00000   0.08614   0.08575  -1.55483
+    D8        0.38503   0.00337   0.00000   0.17117   0.17111   0.55613
+    D9        2.47843   0.00327   0.00000   0.17228   0.17150   2.64992
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003109     0.000450     NO
+ RMS     Force            0.001585     0.000300     NO
+ Maximum Displacement     0.138112     0.001800     NO
+ RMS     Displacement     0.055577     0.001200     NO
+ Predicted change in Energy=-1.611731D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016934    0.011039    0.001074
+      2          6           0       -1.516934   -0.011039    0.001074
+      3          1           0        0.411130    0.278025   -0.974040
+      4          1           0        0.407811    0.717434    0.725384
+      5          1           0        0.421967   -0.965685    0.247582
+      6          1           0       -1.911130   -0.278025   -0.974040
+      7          1           0       -1.907811   -0.717434    0.725384
+      8          1           0       -1.921967    0.965685    0.247582
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534026   0.000000
+     3  H    1.085136   2.179871   0.000000
+     4  H    1.084621   2.181729   1.755316   0.000000
+     5  H    1.085730   2.175190   1.743356   1.749681   0.000000
+     6  H    2.179871   1.085136   2.387904   3.042445   2.721871
+     7  H    2.181729   1.084621   3.042445   2.724142   2.391190
+     8  H    2.175190   1.085730   2.721871   2.391190   3.037140
+                    6          7          8
+     6  H    0.000000
+     7  H    1.755316   0.000000
+     8  H    1.743356   1.749681   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767013    0.000477
+      2          6           0        0.000000   -0.767013    0.000477
+      3          1           0       -0.261284    1.165012   -0.974637
+      4          1           0       -0.700695    1.168017    0.724787
+      5          1           0        0.982453    1.157947    0.246985
+      6          1           0        0.261284   -1.165012   -0.974637
+      7          1           0        0.700695   -1.168017    0.724787
+      8          1           0       -0.982453   -1.157947    0.246985
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9191401          19.9121155          19.8934675
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3011991328 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999956   -0.000000   -0.000000    0.009378 Ang=   1.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264402603     A.U. after    9 cycles
+            NFock=  9  Conv=0.38D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000040686   -0.003500209   -0.000554671
+      2        6          -0.000040686    0.003500209   -0.000554671
+      3        1          -0.000227697    0.002486684    0.000633224
+      4        1          -0.000040634   -0.000364519    0.000497508
+      5        1           0.000124593    0.000005787   -0.000576060
+      6        1           0.000227697   -0.002486684    0.000633224
+      7        1           0.000040634    0.000364519    0.000497508
+      8        1          -0.000124593   -0.000005787   -0.000576060
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003500209 RMS     0.001288624
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002005394 RMS     0.000628404
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.57D-03 DEPred=-1.61D-03 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 2.1585D+00 1.2018D+00
+ Trust test= 9.77D-01 RLast= 4.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01456   0.05658   0.05767   0.05937   0.14981
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17119   0.20230
+     Eigenvalues ---    0.34613   0.41152   0.46698   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478051000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.65876729D-06 EMin= 1.45570762D-02
+ Quartic linear search produced a step of  0.14124.
+ Iteration  1 RMS(Cart)=  0.00868143 RMS(Int)=  0.00010759
+ Iteration  2 RMS(Cart)=  0.00005637 RMS(Int)=  0.00009195
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009195
+ Iteration  1 RMS(Cart)=  0.00000280 RMS(Int)=  0.00000515
+ Iteration  2 RMS(Cart)=  0.00000165 RMS(Int)=  0.00000574
+ Iteration  3 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000654
+ ClnCor:  largest displacement from symmetrization is 1.33D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89889  -0.00012  -0.00083   0.00000  -0.00083   2.89806
+    R2        2.05061  -0.00004   0.00001  -0.00013  -0.00012   2.05049
+    R3        2.04964   0.00008   0.00009  -0.00036  -0.00027   2.04936
+    R4        2.05173  -0.00009   0.00003   0.00032   0.00035   2.05209
+    R5        2.05061  -0.00004   0.00001  -0.00013  -0.00012   2.05049
+    R6        2.04964   0.00008   0.00009  -0.00036  -0.00027   2.04936
+    R7        2.05173  -0.00009   0.00003   0.00032   0.00035   2.05209
+    A1        1.94633  -0.00030  -0.00010  -0.00235  -0.00262   1.94371
+    A2        1.94950  -0.00039   0.00382  -0.00079   0.00299   1.95249
+    A3        1.93913   0.00060  -0.00450   0.00317  -0.00141   1.93772
+    A4        1.88487  -0.00035   0.00765   0.00186   0.00937   1.89424
+    A5        1.86486   0.00054  -0.00684  -0.00157  -0.00861   1.85624
+    A6        1.87531  -0.00007   0.00036  -0.00030   0.00011   1.87542
+    A7        1.94633  -0.00030  -0.00010  -0.00235  -0.00262   1.94371
+    A8        1.94950  -0.00039   0.00382  -0.00079   0.00299   1.95249
+    A9        1.93913   0.00060  -0.00450   0.00317  -0.00141   1.93772
+   A10        1.88487  -0.00035   0.00765   0.00186   0.00937   1.89424
+   A11        1.86486   0.00054  -0.00684  -0.00157  -0.00861   1.85624
+   A12        1.87531  -0.00007   0.00036  -0.00030   0.00011   1.87542
+    D1        0.52360   0.00201   0.00000   0.00000   0.00000   0.52361
+    D2        2.63457   0.00107   0.01206   0.00019   0.01230   2.64686
+    D3       -1.55483   0.00112   0.01211   0.00143   0.01348  -1.54135
+    D4        2.63457   0.00107   0.01206   0.00019   0.01230   2.64686
+    D5       -1.53766   0.00013   0.02411   0.00038   0.02459  -1.51306
+    D6        0.55613   0.00018   0.02417   0.00162   0.02578   0.58191
+    D7       -1.55483   0.00112   0.01211   0.00143   0.01348  -1.54135
+    D8        0.55613   0.00018   0.02417   0.00162   0.02578   0.58191
+    D9        2.64992   0.00024   0.02422   0.00286   0.02696   2.67688
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000425     0.000450     YES
+ RMS     Force            0.000218     0.000300     YES
+ Maximum Displacement     0.021704     0.001800     NO
+ RMS     Displacement     0.008683     0.001200     NO
+ Predicted change in Energy=-2.924522D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016677    0.013338    0.002688
+      2          6           0       -1.516677   -0.013338    0.002688
+      3          1           0        0.407396    0.281713   -0.973373
+      4          1           0        0.408557    0.711079    0.734588
+      5          1           0        0.423344   -0.966131    0.236097
+      6          1           0       -1.907396   -0.281713   -0.973373
+      7          1           0       -1.908557   -0.711079    0.734588
+      8          1           0       -1.923344    0.966131    0.236097
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533586   0.000000
+     3  H    1.085072   2.177569   0.000000
+     4  H    1.084477   2.183342   1.761104   0.000000
+     5  H    1.085917   2.173931   1.737868   1.749784   0.000000
+     6  H    2.177569   1.085072   2.382375   3.044077   2.713594
+     7  H    2.183342   1.084477   3.044077   2.718740   2.398188
+     8  H    2.173931   1.085917   2.713594   2.398188   3.039831
+                    6          7          8
+     6  H    0.000000
+     7  H    1.761104   0.000000
+     8  H    1.737868   1.749784   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766793    0.001195
+      2          6           0        0.000000   -0.766793    0.001195
+      3          1           0       -0.261539    1.162121   -0.974866
+      4          1           0       -0.690819    1.170750    0.733095
+      5          1           0        0.986394    1.156361    0.234603
+      6          1           0        0.261539   -1.162121   -0.974866
+      7          1           0        0.690819   -1.170750    0.733095
+      8          1           0       -0.986394   -1.156361    0.234603
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9004470          19.9340812          19.8956105
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3078483320 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001016 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264681707     A.U. after    8 cycles
+            NFock=  8  Conv=0.60D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000051310   -0.005355637   -0.001018602
+      2        6          -0.000051310    0.005355637   -0.001018602
+      3        1          -0.000040517    0.003638813    0.000967459
+      4        1           0.000025860   -0.000016805   -0.000006494
+      5        1          -0.000045101   -0.000029660    0.000057638
+      6        1           0.000040517   -0.003638813    0.000967459
+      7        1          -0.000025860    0.000016805   -0.000006494
+      8        1           0.000045101    0.000029660    0.000057638
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005355637 RMS     0.001912869
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002931999 RMS     0.000865013
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.79D-05 DEPred=-2.92D-05 R= 9.54D-01
+ TightC=F SS=  1.41D+00  RLast= 6.07D-02 DXNew= 2.1585D+00 1.8217D-01
+ Trust test= 9.54D-01 RLast= 6.07D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01494   0.05626   0.05804   0.05943   0.14988
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17353   0.20257
+     Eigenvalues ---    0.34590   0.41155   0.46717   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478061000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.86777620D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98536    0.01464
+ Iteration  1 RMS(Cart)=  0.00034352 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000041
+ Iteration  1 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000127
+ ClnCor:  largest displacement from symmetrization is 3.07D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89806  -0.00004   0.00001  -0.00014  -0.00013   2.89793
+    R2        2.05049   0.00002   0.00000   0.00003   0.00004   2.05053
+    R3        2.04936  -0.00001   0.00000  -0.00001  -0.00000   2.04936
+    R4        2.05209   0.00002  -0.00001   0.00005   0.00005   2.05213
+    R5        2.05049   0.00002   0.00000   0.00003   0.00004   2.05053
+    R6        2.04936  -0.00001   0.00000  -0.00001  -0.00000   2.04936
+    R7        2.05209   0.00002  -0.00001   0.00005   0.00005   2.05213
+    A1        1.94371   0.00003   0.00004   0.00033   0.00036   1.94408
+    A2        1.95249  -0.00048  -0.00004   0.00016   0.00011   1.95260
+    A3        1.93772   0.00043   0.00002  -0.00057  -0.00055   1.93718
+    A4        1.89424  -0.00099  -0.00014  -0.00003  -0.00017   1.89407
+    A5        1.85624   0.00105   0.00013   0.00032   0.00045   1.85669
+    A6        1.87542   0.00001  -0.00000  -0.00021  -0.00021   1.87521
+    A7        1.94371   0.00003   0.00004   0.00033   0.00036   1.94408
+    A8        1.95249  -0.00048  -0.00004   0.00016   0.00011   1.95260
+    A9        1.93772   0.00043   0.00002  -0.00057  -0.00055   1.93718
+   A10        1.89424  -0.00099  -0.00014  -0.00003  -0.00017   1.89407
+   A11        1.85624   0.00105   0.00013   0.00032   0.00045   1.85669
+   A12        1.87542   0.00001  -0.00000  -0.00021  -0.00021   1.87521
+    D1        0.52361   0.00293  -0.00000   0.00000  -0.00000   0.52360
+    D2        2.64686   0.00133  -0.00018   0.00030   0.00012   2.64699
+    D3       -1.54135   0.00132  -0.00020  -0.00025  -0.00045  -1.54179
+    D4        2.64686   0.00133  -0.00018   0.00030   0.00012   2.64699
+    D5       -1.51306  -0.00026  -0.00036   0.00060   0.00024  -1.51282
+    D6        0.58191  -0.00028  -0.00038   0.00006  -0.00032   0.58159
+    D7       -1.54135   0.00132  -0.00020  -0.00025  -0.00045  -1.54179
+    D8        0.58191  -0.00028  -0.00038   0.00006  -0.00032   0.58159
+    D9        2.67688  -0.00030  -0.00039  -0.00049  -0.00089   2.67600
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000095     0.000450     YES
+ RMS     Force            0.000037     0.000300     YES
+ Maximum Displacement     0.000779     0.001800     YES
+ RMS     Displacement     0.000343     0.001200     YES
+ Predicted change in Energy=-1.184258D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5336         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0845         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0845         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.3666         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.8693         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              111.0232         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.532          -DE/DX =   -0.001               !
+ ! A5    A(3,1,5)              106.355          -DE/DX =    0.001               !
+ ! A6    A(4,1,5)              107.4537         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.3666         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.8693         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              111.0232         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.532          -DE/DX =   -0.001               !
+ ! A11   A(6,2,8)              106.355          -DE/DX =    0.001               !
+ ! A12   A(7,2,8)              107.4537         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             30.0004         -DE/DX =    0.0029              !
+ ! D2    D(3,1,2,7)            151.6542         -DE/DX =    0.0013              !
+ ! D3    D(3,1,2,8)            -88.3127         -DE/DX =    0.0013              !
+ ! D4    D(4,1,2,6)            151.6542         -DE/DX =    0.0013              !
+ ! D5    D(4,1,2,7)            -86.6921         -DE/DX =   -0.0003              !
+ ! D6    D(4,1,2,8)             33.341          -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            -88.3127         -DE/DX =    0.0013              !
+ ! D8    D(5,1,2,7)             33.341          -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            153.3741         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01375109 RMS(Int)=  0.02531485
+ Iteration  2 RMS(Cart)=  0.00061040 RMS(Int)=  0.02531060
+ Iteration  3 RMS(Cart)=  0.00001133 RMS(Int)=  0.02531059
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02531059
+ Iteration  1 RMS(Cart)=  0.00814272 RMS(Int)=  0.01490451
+ Iteration  2 RMS(Cart)=  0.00481600 RMS(Int)=  0.01661007
+ Iteration  3 RMS(Cart)=  0.00284332 RMS(Int)=  0.01891685
+ Iteration  4 RMS(Cart)=  0.00167655 RMS(Int)=  0.02057979
+ Iteration  5 RMS(Cart)=  0.00098776 RMS(Int)=  0.02163856
+ Iteration  6 RMS(Cart)=  0.00058165 RMS(Int)=  0.02228513
+ Iteration  7 RMS(Cart)=  0.00034241 RMS(Int)=  0.02267298
+ Iteration  8 RMS(Cart)=  0.00020153 RMS(Int)=  0.02290363
+ Iteration  9 RMS(Cart)=  0.00011860 RMS(Int)=  0.02304016
+ Iteration 10 RMS(Cart)=  0.00006980 RMS(Int)=  0.02312077
+ Iteration 11 RMS(Cart)=  0.00004107 RMS(Int)=  0.02316830
+ Iteration 12 RMS(Cart)=  0.00002417 RMS(Int)=  0.02319630
+ Iteration 13 RMS(Cart)=  0.00001422 RMS(Int)=  0.02321279
+ Iteration 14 RMS(Cart)=  0.00000837 RMS(Int)=  0.02322249
+ Iteration 15 RMS(Cart)=  0.00000492 RMS(Int)=  0.02322820
+ Iteration 16 RMS(Cart)=  0.00000290 RMS(Int)=  0.02323156
+ Iteration 17 RMS(Cart)=  0.00000170 RMS(Int)=  0.02323354
+ Iteration 18 RMS(Cart)=  0.00000100 RMS(Int)=  0.02323471
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.02323539
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016733   -0.009273   -0.006312
+      2          6           0       -1.516733    0.009273   -0.006312
+      3          1           0        0.417246    0.331476   -0.955756
+      4          1           0        0.397660    0.690988    0.728966
+      5          1           0        0.425385   -0.986492    0.233101
+      6          1           0       -1.917246   -0.331476   -0.955756
+      7          1           0       -1.897660   -0.690988    0.728966
+      8          1           0       -1.925385    0.986492    0.233101
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533579   0.000000
+     3  H    1.085340   2.178425   0.000000
+     4  H    1.084482   2.161080   1.722765   0.000000
+     5  H    1.085943   2.195606   1.774961   1.749454   0.000000
+     6  H    2.178425   1.085340   2.426800   3.040149   2.707461
+     7  H    2.161080   1.084482   3.040149   2.679243   2.393687
+     8  H    2.195606   1.085943   2.707461   2.393687   3.069004
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722765   0.000000
+     8  H    1.774961   1.749454   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766789   -0.002805
+      2          6           0        0.000000   -0.766789   -0.002805
+      3          1           0       -0.345567    1.163152   -0.952249
+      4          1           0       -0.704815    1.139220    0.732472
+      5          1           0        0.972206    1.187228    0.236608
+      6          1           0        0.345567   -1.163152   -0.952249
+      7          1           0        0.704815   -1.139220    0.732472
+      8          1           0       -0.972206   -1.187228    0.236608
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9250885          19.9612920          19.8636491
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3063409328 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.29D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999950   -0.000000    0.000000   -0.009996 Ang=  -1.15 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2261779857     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000232468    0.011347005    0.001670821
+      2        6           0.000232468   -0.011347005    0.001670821
+      3        1           0.000179093   -0.003908142   -0.001485142
+      4        1           0.000989417   -0.001886182    0.003804712
+      5        1          -0.001610355    0.000306393   -0.003990390
+      6        1          -0.000179093    0.003908142   -0.001485142
+      7        1          -0.000989417    0.001886182    0.003804712
+      8        1           0.001610355   -0.000306393   -0.003990390
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011347005 RMS     0.003944768
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004298031 RMS     0.001997779
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01494   0.05475   0.05935   0.05944   0.15010
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17383   0.20297
+     Eigenvalues ---    0.34621   0.41156   0.46717   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478071000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59660910D-03 EMin= 1.49421957D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05277225 RMS(Int)=  0.00225631
+ Iteration  2 RMS(Cart)=  0.00219749 RMS(Int)=  0.00053881
+ Iteration  3 RMS(Cart)=  0.00000366 RMS(Int)=  0.00053880
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00053880
+ Iteration  1 RMS(Cart)=  0.00001018 RMS(Int)=  0.00001850
+ Iteration  2 RMS(Cart)=  0.00000600 RMS(Int)=  0.00002062
+ Iteration  3 RMS(Cart)=  0.00000354 RMS(Int)=  0.00002349
+ Iteration  4 RMS(Cart)=  0.00000208 RMS(Int)=  0.00002555
+ Iteration  5 RMS(Cart)=  0.00000123 RMS(Int)=  0.00002687
+ Iteration  6 RMS(Cart)=  0.00000072 RMS(Int)=  0.00002768
+ ClnCor:  largest displacement from symmetrization is 9.87D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89804  -0.00075   0.00000  -0.00646  -0.00646   2.89158
+    R2        2.05100   0.00014   0.00000   0.00027   0.00027   2.05126
+    R3        2.04937   0.00171   0.00000   0.00089   0.00089   2.05027
+    R4        2.05214  -0.00176   0.00000  -0.00000  -0.00000   2.05213
+    R5        2.05100   0.00014   0.00000   0.00027   0.00027   2.05126
+    R6        2.04937   0.00171   0.00000   0.00089   0.00089   2.05027
+    R7        2.05214  -0.00176   0.00000  -0.00000  -0.00000   2.05213
+    A1        1.94464   0.00045   0.00000   0.00078  -0.00026   1.94438
+    A2        1.92135   0.00202   0.00000   0.02620   0.02591   1.94726
+    A3        1.96835  -0.00280   0.00000  -0.03193  -0.03237   1.93598
+    A4        1.83461   0.00191   0.00000   0.05204   0.05122   1.88583
+    A5        1.91401  -0.00149   0.00000  -0.04368  -0.04482   1.86920
+    A6        1.87487   0.00024   0.00000   0.00272   0.00302   1.87788
+    A7        1.94464   0.00045   0.00000   0.00078  -0.00026   1.94438
+    A8        1.92135   0.00202   0.00000   0.02620   0.02591   1.94726
+    A9        1.96835  -0.00280   0.00000  -0.03193  -0.03237   1.93598
+   A10        1.83461   0.00191   0.00000   0.05204   0.05122   1.88583
+   A11        1.91401  -0.00149   0.00000  -0.04368  -0.04482   1.86920
+   A12        1.87487   0.00024   0.00000   0.00272   0.00302   1.87788
+    D1        0.69813  -0.00430   0.00000   0.00000   0.00001   0.69814
+    D2        2.72641  -0.00043   0.00000   0.08069   0.08100   2.80741
+    D3       -1.46319  -0.00057   0.00000   0.08116   0.08081  -1.38238
+    D4        2.72641  -0.00043   0.00000   0.08069   0.08100   2.80741
+    D5       -1.52850   0.00344   0.00000   0.16137   0.16199  -1.36651
+    D6        0.56509   0.00330   0.00000   0.16185   0.16180   0.72689
+    D7       -1.46319  -0.00057   0.00000   0.08116   0.08081  -1.38238
+    D8        0.56509   0.00330   0.00000   0.16185   0.16180   0.72689
+    D9        2.65869   0.00316   0.00000   0.16233   0.16160   2.82029
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003093     0.000450     NO
+ RMS     Force            0.001574     0.000300     NO
+ Maximum Displacement     0.131555     0.001800     NO
+ RMS     Displacement     0.052864     0.001200     NO
+ Predicted change in Energy=-1.486775D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015003    0.010791    0.001232
+      2          6           0       -1.515003   -0.010791    0.001232
+      3          1           0        0.406240    0.361995   -0.948431
+      4          1           0        0.404850    0.653339    0.783713
+      5          1           0        0.416896   -0.984913    0.163486
+      6          1           0       -1.906240   -0.361995   -0.948431
+      7          1           0       -1.904850   -0.653339    0.783713
+      8          1           0       -1.916896    0.984913    0.163486
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530159   0.000000
+     3  H    1.085481   2.175317   0.000000
+     4  H    1.084954   2.176966   1.756476   0.000000
+     5  H    1.085941   2.169671   1.746606   1.751769   0.000000
+     6  H    2.175317   1.085481   2.423164   3.061431   2.649781
+     7  H    2.176966   1.084954   3.061431   2.653698   2.425928
+     8  H    2.169671   1.085941   2.649781   2.425928   3.053980
+                    6          7          8
+     6  H    0.000000
+     7  H    1.756476   0.000000
+     8  H    1.746606   1.751769   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765080    0.000547
+      2          6           0        0.000000   -0.765080    0.000547
+      3          1           0       -0.345652    1.161230   -0.949115
+      4          1           0       -0.636986    1.163949    0.783029
+      5          1           0        1.001272    1.152888    0.162801
+      6          1           0        0.345652   -1.161230   -0.949115
+      7          1           0        0.636986   -1.163949    0.783029
+      8          1           0       -1.001272   -1.152888    0.162801
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7176121          20.0105291          19.9902625
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3484823575 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999961   -0.000000   -0.000000    0.008884 Ang=   1.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276117639     A.U. after    9 cycles
+            NFock=  9  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000220458   -0.003331700   -0.000659233
+      2        6          -0.000220458    0.003331700   -0.000659233
+      3        1          -0.000220691    0.002012778    0.000808582
+      4        1          -0.000045718   -0.000376199    0.000379191
+      5        1           0.000364447    0.000162513   -0.000528540
+      6        1           0.000220691   -0.002012778    0.000808582
+      7        1           0.000045718    0.000376199    0.000379191
+      8        1          -0.000364447   -0.000162513   -0.000528540
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003331700 RMS     0.001192448
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001777503 RMS     0.000588559
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.43D-03 DEPred=-1.49D-03 R= 9.64D-01
+ TightC=F SS=  1.41D+00  RLast= 3.79D-01 DXNew= 2.1585D+00 1.1371D+00
+ Trust test= 9.64D-01 RLast= 3.79D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01551   0.05685   0.05790   0.05986   0.15020
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17592   0.20336
+     Eigenvalues ---    0.34619   0.41155   0.46647   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478101000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.59684566D-05 EMin= 1.55111987D-02
+ Quartic linear search produced a step of  0.10485.
+ Iteration  1 RMS(Cart)=  0.00702874 RMS(Int)=  0.00006937
+ Iteration  2 RMS(Cart)=  0.00003553 RMS(Int)=  0.00005952
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005952
+ Iteration  1 RMS(Cart)=  0.00000188 RMS(Int)=  0.00000341
+ Iteration  2 RMS(Cart)=  0.00000111 RMS(Int)=  0.00000380
+ Iteration  3 RMS(Cart)=  0.00000065 RMS(Int)=  0.00000432
+ ClnCor:  largest displacement from symmetrization is 3.57D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89158   0.00030  -0.00068   0.00102   0.00034   2.89192
+    R2        2.05126  -0.00014   0.00003  -0.00036  -0.00034   2.05093
+    R3        2.05027   0.00003   0.00009  -0.00037  -0.00028   2.04999
+    R4        2.05213  -0.00009  -0.00000   0.00019   0.00019   2.05232
+    R5        2.05126  -0.00014   0.00003  -0.00036  -0.00034   2.05093
+    R6        2.05027   0.00003   0.00009  -0.00037  -0.00028   2.04999
+    R7        2.05213  -0.00009  -0.00000   0.00019   0.00019   2.05232
+    A1        1.94438  -0.00032  -0.00003  -0.00268  -0.00282   1.94156
+    A2        1.94726  -0.00041   0.00272  -0.00052   0.00216   1.94943
+    A3        1.93598   0.00092  -0.00339   0.00482   0.00137   1.93735
+    A4        1.88583  -0.00029   0.00537   0.00213   0.00741   1.89324
+    A5        1.86920   0.00030  -0.00470  -0.00295  -0.00778   1.86142
+    A6        1.87788  -0.00021   0.00032  -0.00089  -0.00054   1.87734
+    A7        1.94438  -0.00032  -0.00003  -0.00268  -0.00282   1.94156
+    A8        1.94726  -0.00041   0.00272  -0.00052   0.00216   1.94943
+    A9        1.93598   0.00092  -0.00339   0.00482   0.00137   1.93735
+   A10        1.88583  -0.00029   0.00537   0.00213   0.00741   1.89324
+   A11        1.86920   0.00030  -0.00470  -0.00295  -0.00778   1.86142
+   A12        1.87788  -0.00021   0.00032  -0.00089  -0.00054   1.87734
+    D1        0.69814   0.00178   0.00000   0.00000  -0.00000   0.69814
+    D2        2.80741   0.00091   0.00849   0.00050   0.00902   2.81643
+    D3       -1.38238   0.00100   0.00847   0.00229   0.01072  -1.37166
+    D4        2.80741   0.00091   0.00849   0.00050   0.00902   2.81643
+    D5       -1.36651   0.00004   0.01698   0.00100   0.01805  -1.34846
+    D6        0.72689   0.00013   0.01696   0.00279   0.01974   0.74663
+    D7       -1.38238   0.00100   0.00847   0.00229   0.01072  -1.37166
+    D8        0.72689   0.00013   0.01696   0.00279   0.01974   0.74663
+    D9        2.82029   0.00022   0.01694   0.00457   0.02144   2.84173
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000605     0.000450     NO
+ RMS     Force            0.000273     0.000300     YES
+ Maximum Displacement     0.017225     0.001800     NO
+ RMS     Displacement     0.007031     0.001200     NO
+ Predicted change in Energy=-2.149025D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015078    0.011908    0.002923
+      2          6           0       -1.515078   -0.011908    0.002923
+      3          1           0        0.402880    0.363961   -0.947631
+      4          1           0        0.406234    0.647344    0.790338
+      5          1           0        0.419867   -0.984435    0.154371
+      6          1           0       -1.902880   -0.363961   -0.947631
+      7          1           0       -1.906234   -0.647344    0.790338
+      8          1           0       -1.919867    0.984435    0.154371
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530340   0.000000
+     3  H    1.085303   2.173336   0.000000
+     4  H    1.084806   2.178548   1.760923   0.000000
+     5  H    1.086043   2.170888   1.741513   1.751382   0.000000
+     6  H    2.173336   1.085303   2.417932   3.061907   2.644721
+     7  H    2.178548   1.084806   3.061907   2.650231   2.434919
+     8  H    2.170888   1.086043   2.644721   2.434919   3.057908
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760923   0.000000
+     8  H    1.741513   1.751382   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.765170    0.001299
+      2          6           0        0.000000   -0.765170    0.001299
+      3          1           0       -0.345976    1.158404   -0.949254
+      4          1           0       -0.629272    1.166168    0.788714
+      5          1           0        1.002521    1.154406    0.152747
+      6          1           0        0.345976   -1.158404   -0.949254
+      7          1           0        0.629272   -1.166168    0.788714
+      8          1           0       -1.002521   -1.154406    0.152747
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7453666          20.0157624          19.9745823
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3471121569 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000494 Ang=   0.06 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276317493     A.U. after    8 cycles
+            NFock=  8  Conv=0.18D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000053143   -0.004315141   -0.001108516
+      2        6          -0.000053143    0.004315141   -0.001108516
+      3        1          -0.000018294    0.002966521    0.001069644
+      4        1           0.000034007    0.000000819   -0.000009185
+      5        1          -0.000075871   -0.000024698    0.000048057
+      6        1           0.000018294   -0.002966521    0.001069644
+      7        1          -0.000034007   -0.000000819   -0.000009185
+      8        1           0.000075871    0.000024698    0.000048057
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004315141 RMS     0.001576037
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002442571 RMS     0.000721995
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.00D-05 DEPred=-2.15D-05 R= 9.30D-01
+ TightC=F SS=  1.41D+00  RLast= 4.71D-02 DXNew= 2.1585D+00 1.4130D-01
+ Trust test= 9.30D-01 RLast= 4.71D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01559   0.05661   0.05808   0.05994   0.15079
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18174   0.20652
+     Eigenvalues ---    0.34646   0.41159   0.46637   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478171000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.68391311D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.97853    0.02147
+ Iteration  1 RMS(Cart)=  0.00037477 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000033
+ Iteration  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.00000089
+ ClnCor:  largest displacement from symmetrization is 2.55D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89192  -0.00003  -0.00001  -0.00006  -0.00007   2.89186
+    R2        2.05093   0.00002   0.00001   0.00003   0.00004   2.05096
+    R3        2.04999   0.00001   0.00001   0.00001   0.00002   2.05001
+    R4        2.05232   0.00000  -0.00000   0.00000  -0.00000   2.05232
+    R5        2.05093   0.00002   0.00001   0.00003   0.00004   2.05096
+    R6        2.04999   0.00001   0.00001   0.00001   0.00002   2.05001
+    R7        2.05232   0.00000  -0.00000   0.00000  -0.00000   2.05232
+    A1        1.94156   0.00004   0.00006   0.00031   0.00037   1.94193
+    A2        1.94943  -0.00038  -0.00005   0.00020   0.00015   1.94958
+    A3        1.93735   0.00031  -0.00003  -0.00066  -0.00069   1.93666
+    A4        1.89324  -0.00085  -0.00016  -0.00007  -0.00022   1.89301
+    A5        1.86142   0.00089   0.00017   0.00031   0.00048   1.86189
+    A6        1.87734   0.00002   0.00001  -0.00009  -0.00008   1.87726
+    A7        1.94156   0.00004   0.00006   0.00031   0.00037   1.94193
+    A8        1.94943  -0.00038  -0.00005   0.00020   0.00015   1.94958
+    A9        1.93735   0.00031  -0.00003  -0.00066  -0.00069   1.93666
+   A10        1.89324  -0.00085  -0.00016  -0.00007  -0.00022   1.89301
+   A11        1.86142   0.00089   0.00017   0.00031   0.00048   1.86189
+   A12        1.87734   0.00002   0.00001  -0.00009  -0.00008   1.87726
+    D1        0.69814   0.00244   0.00000   0.00000  -0.00000   0.69814
+    D2        2.81643   0.00111  -0.00019   0.00027   0.00007   2.81650
+    D3       -1.37166   0.00110  -0.00023  -0.00016  -0.00039  -1.37205
+    D4        2.81643   0.00111  -0.00019   0.00027   0.00007   2.81650
+    D5       -1.34846  -0.00021  -0.00039   0.00054   0.00015  -1.34831
+    D6        0.74663  -0.00023  -0.00042   0.00011  -0.00032   0.74632
+    D7       -1.37166   0.00110  -0.00023  -0.00016  -0.00039  -1.37205
+    D8        0.74663  -0.00023  -0.00042   0.00011  -0.00032   0.74632
+    D9        2.84173  -0.00025  -0.00046  -0.00032  -0.00078   2.84095
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000130     0.000450     YES
+ RMS     Force            0.000047     0.000300     YES
+ Maximum Displacement     0.000944     0.001800     YES
+ RMS     Displacement     0.000375     0.001200     YES
+ Predicted change in Energy=-1.701136D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5303         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0848         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.086          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0848         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.086          -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2431         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.694          -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              111.0018         -DE/DX =    0.0003              !
+ ! A4    A(3,1,4)              108.4746         -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.6512         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.5637         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2431         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.694          -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              111.0018         -DE/DX =    0.0003              !
+ ! A10   A(6,2,7)              108.4746         -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.6512         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.5637         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             40.0003         -DE/DX =    0.0024              !
+ ! D2    D(3,1,2,7)            161.3696         -DE/DX =    0.0011              !
+ ! D3    D(3,1,2,8)            -78.5904         -DE/DX =    0.0011              !
+ ! D4    D(4,1,2,6)            161.3696         -DE/DX =    0.0011              !
+ ! D5    D(4,1,2,7)            -77.261          -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)             42.7789         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)            -78.5904         -DE/DX =    0.0011              !
+ ! D8    D(5,1,2,7)             42.7789         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)            162.8189         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01394911 RMS(Int)=  0.02532811
+ Iteration  2 RMS(Cart)=  0.00059964 RMS(Int)=  0.02532389
+ Iteration  3 RMS(Cart)=  0.00001167 RMS(Int)=  0.02532388
+ Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.02532388
+ Iteration  1 RMS(Cart)=  0.00827997 RMS(Int)=  0.01492676
+ Iteration  2 RMS(Cart)=  0.00490538 RMS(Int)=  0.01663405
+ Iteration  3 RMS(Cart)=  0.00289989 RMS(Int)=  0.01894597
+ Iteration  4 RMS(Cart)=  0.00171182 RMS(Int)=  0.02061444
+ Iteration  5 RMS(Cart)=  0.00100956 RMS(Int)=  0.02167781
+ Iteration  6 RMS(Cart)=  0.00059506 RMS(Int)=  0.02232780
+ Iteration  7 RMS(Cart)=  0.00035063 RMS(Int)=  0.02271807
+ Iteration  8 RMS(Cart)=  0.00020656 RMS(Int)=  0.02295037
+ Iteration  9 RMS(Cart)=  0.00012167 RMS(Int)=  0.02308800
+ Iteration 10 RMS(Cart)=  0.00007166 RMS(Int)=  0.02316933
+ Iteration 11 RMS(Cart)=  0.00004221 RMS(Int)=  0.02321733
+ Iteration 12 RMS(Cart)=  0.00002486 RMS(Int)=  0.02324563
+ Iteration 13 RMS(Cart)=  0.00001464 RMS(Int)=  0.02326230
+ Iteration 14 RMS(Cart)=  0.00000862 RMS(Int)=  0.02327213
+ Iteration 15 RMS(Cart)=  0.00000508 RMS(Int)=  0.02327792
+ Iteration 16 RMS(Cart)=  0.00000299 RMS(Int)=  0.02328133
+ Iteration 17 RMS(Cart)=  0.00000176 RMS(Int)=  0.02328334
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.02328452
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.02328521
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015117   -0.009936   -0.008462
+      2          6           0       -1.515117    0.009936   -0.008462
+      3          1           0        0.415039    0.412341   -0.925102
+      4          1           0        0.392902    0.628038    0.783442
+      5          1           0        0.422168   -1.004246    0.150122
+      6          1           0       -1.915039   -0.412341   -0.925102
+      7          1           0       -1.892902   -0.628038    0.783442
+      8          1           0       -1.922168    1.004246    0.150122
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530362   0.000000
+     3  H    1.085580   2.174318   0.000000
+     4  H    1.084825   2.156316   1.722248   0.000000
+     5  H    1.086044   2.192438   1.778447   1.751085   0.000000
+     6  H    2.174318   1.085580   2.471713   3.054194   2.639886
+     7  H    2.156316   1.084825   3.054194   2.608185   2.429440
+     8  H    2.192438   1.086044   2.639886   2.429440   3.087062
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722248   0.000000
+     8  H    1.778447   1.751085   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765181   -0.003761
+      2          6           0        0.000000   -0.765181   -0.003761
+      3          1           0       -0.427434    1.159587   -0.920401
+      4          1           0       -0.642826    1.134651    0.788143
+      5          1           0        0.988940    1.185110    0.154824
+      6          1           0        0.427434   -1.159587   -0.920401
+      7          1           0        0.642826   -1.134651    0.788143
+      8          1           0       -0.988940   -1.185110    0.154824
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7756524          20.0570162          19.9275471
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3457086488 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999953   -0.000000    0.000000   -0.009681 Ang=  -1.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271188762     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000140939    0.012037996    0.002381384
+      2        6           0.000140939   -0.012037996    0.002381384
+      3        1           0.000317412   -0.004455670   -0.002103244
+      4        1           0.000929337   -0.002141199    0.003615158
+      5        1          -0.001626254    0.000662737   -0.003893298
+      6        1          -0.000317412    0.004455670   -0.002103244
+      7        1          -0.000929337    0.002141199    0.003615158
+      8        1           0.001626254   -0.000662737   -0.003893298
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012037996 RMS     0.004200606
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004854459 RMS     0.002099461
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01560   0.05478   0.05967   0.05990   0.15107
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18189   0.20675
+     Eigenvalues ---    0.34674   0.41159   0.46637   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478181000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.45209192D-03 EMin= 1.56035031D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05076766 RMS(Int)=  0.00208341
+ Iteration  2 RMS(Cart)=  0.00203850 RMS(Int)=  0.00049607
+ Iteration  3 RMS(Cart)=  0.00000310 RMS(Int)=  0.00049607
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049607
+ Iteration  1 RMS(Cart)=  0.00000842 RMS(Int)=  0.00001505
+ Iteration  2 RMS(Cart)=  0.00000497 RMS(Int)=  0.00001677
+ Iteration  3 RMS(Cart)=  0.00000293 RMS(Int)=  0.00001910
+ Iteration  4 RMS(Cart)=  0.00000173 RMS(Int)=  0.00002078
+ Iteration  5 RMS(Cart)=  0.00000102 RMS(Int)=  0.00002186
+ Iteration  6 RMS(Cart)=  0.00000060 RMS(Int)=  0.00002252
+ ClnCor:  largest displacement from symmetrization is 2.03D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89197  -0.00060   0.00000  -0.00523  -0.00523   2.88674
+    R2        2.05145   0.00016   0.00000   0.00017   0.00017   2.05162
+    R3        2.05002   0.00170   0.00000   0.00115   0.00115   2.05117
+    R4        2.05233  -0.00178   0.00000  -0.00051  -0.00051   2.05182
+    R5        2.05145   0.00016   0.00000   0.00017   0.00017   2.05162
+    R6        2.05002   0.00170   0.00000   0.00115   0.00115   2.05117
+    R7        2.05233  -0.00178   0.00000  -0.00051  -0.00051   2.05182
+    A1        1.94262   0.00069   0.00000   0.00133   0.00038   1.94299
+    A2        1.91833   0.00201   0.00000   0.02534   0.02507   1.94340
+    A3        1.96780  -0.00294   0.00000  -0.03097  -0.03137   1.93643
+    A4        1.83313   0.00207   0.00000   0.04970   0.04893   1.88206
+    A5        1.91915  -0.00173   0.00000  -0.04184  -0.04287   1.87628
+    A6        1.87685   0.00029   0.00000   0.00264   0.00291   1.87976
+    A7        1.94262   0.00069   0.00000   0.00133   0.00038   1.94299
+    A8        1.91833   0.00201   0.00000   0.02534   0.02507   1.94340
+    A9        1.96780  -0.00294   0.00000  -0.03097  -0.03137   1.93643
+   A10        1.83313   0.00207   0.00000   0.04970   0.04893   1.88206
+   A11        1.91915  -0.00173   0.00000  -0.04184  -0.04287   1.87628
+   A12        1.87685   0.00029   0.00000   0.00264   0.00291   1.87976
+    D1        0.87266  -0.00485   0.00000   0.00000   0.00001   0.87267
+    D2        2.89606  -0.00068   0.00000   0.07717   0.07746   2.97352
+    D3       -1.29347  -0.00087   0.00000   0.07764   0.07731  -1.21616
+    D4        2.89606  -0.00068   0.00000   0.07717   0.07746   2.97352
+    D5       -1.36373   0.00349   0.00000   0.15434   0.15492  -1.20881
+    D6        0.72993   0.00330   0.00000   0.15481   0.15476   0.88469
+    D7       -1.29347  -0.00087   0.00000   0.07764   0.07731  -1.21616
+    D8        0.72993   0.00330   0.00000   0.15481   0.15476   0.88469
+    D9        2.82358   0.00311   0.00000   0.15528   0.15461   2.97820
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003105     0.000450     NO
+ RMS     Force            0.001565     0.000300     NO
+ Maximum Displacement     0.126381     0.001800     NO
+ RMS     Displacement     0.050866     0.001200     NO
+ Predicted change in Energy=-1.389965D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013747    0.008818    0.000495
+      2          6           0       -1.513747   -0.008818    0.000495
+      3          1           0        0.403605    0.440759   -0.916086
+      4          1           0        0.402234    0.587838    0.832347
+      5          1           0        0.413600   -0.997252    0.083245
+      6          1           0       -1.903605   -0.440759   -0.916086
+      7          1           0       -1.902234   -0.587838    0.832347
+      8          1           0       -1.913600    0.997252    0.083245
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527597   0.000000
+     3  H    1.085672   2.172207   0.000000
+     4  H    1.085433   2.172317   1.754609   0.000000
+     5  H    1.085775   2.167606   1.751182   1.753224   0.000000
+     6  H    2.172207   1.085672   2.469877   3.071144   2.584141
+     7  H    2.172317   1.085433   3.071144   2.587041   2.468169
+     8  H    2.167606   1.085775   2.584141   2.468169   3.064948
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754609   0.000000
+     8  H    1.751182   1.753224   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763798    0.000220
+      2          6           0        0.000000   -0.763798    0.000220
+      3          1           0       -0.427411    1.158617   -0.916361
+      4          1           0       -0.574496    1.158944    0.832072
+      5          1           0        1.010620    1.152009    0.082970
+      6          1           0        0.427411   -1.158617   -0.916361
+      7          1           0        0.574496   -1.158944    0.832072
+      8          1           0       -1.010620   -1.152009    0.082970
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5898597          20.0693726          20.0615517
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3803981697 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999965    0.000000    0.000000    0.008323 Ang=   0.95 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284432931     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000276379   -0.001685807   -0.000328523
+      2        6          -0.000276379    0.001685807   -0.000328523
+      3        1          -0.000173055    0.000876161    0.000504459
+      4        1          -0.000039266   -0.000395464    0.000231852
+      5        1           0.000443803    0.000165823   -0.000407787
+      6        1           0.000173055   -0.000876161    0.000504459
+      7        1           0.000039266    0.000395464    0.000231852
+      8        1          -0.000443803   -0.000165823   -0.000407787
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001685807 RMS     0.000624552
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000883940 RMS     0.000381158
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.32D-03 DEPred=-1.39D-03 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 3.63D-01 DXNew= 2.1585D+00 1.0879D+00
+ Trust test= 9.53D-01 RLast= 3.63D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01633   0.05726   0.05782   0.06033   0.15106
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18379   0.20808
+     Eigenvalues ---    0.34696   0.41159   0.46607   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.52532591D-05 EMin= 1.63270302D-02
+ Quartic linear search produced a step of  0.07930.
+ Iteration  1 RMS(Cart)=  0.00555832 RMS(Int)=  0.00004589
+ Iteration  2 RMS(Cart)=  0.00002149 RMS(Int)=  0.00004037
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004037
+ Iteration  1 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000213
+ Iteration  2 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000237
+ ClnCor:  largest displacement from symmetrization is 3.05D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88674   0.00050  -0.00041   0.00139   0.00098   2.88772
+    R2        2.05162  -0.00014   0.00001  -0.00034  -0.00033   2.05129
+    R3        2.05117  -0.00005   0.00009  -0.00046  -0.00037   2.05080
+    R4        2.05182  -0.00002  -0.00004   0.00026   0.00022   2.05203
+    R5        2.05162  -0.00014   0.00001  -0.00034  -0.00033   2.05129
+    R6        2.05117  -0.00005   0.00009  -0.00046  -0.00037   2.05080
+    R7        2.05182  -0.00002  -0.00004   0.00026   0.00022   2.05203
+    A1        1.94299  -0.00029   0.00003  -0.00236  -0.00241   1.94059
+    A2        1.94340  -0.00022   0.00199  -0.00013   0.00184   1.94524
+    A3        1.93643   0.00084  -0.00249   0.00447   0.00195   1.93838
+    A4        1.88206  -0.00005   0.00388   0.00187   0.00568   1.88774
+    A5        1.87628  -0.00003  -0.00340  -0.00280  -0.00629   1.86999
+    A6        1.87976  -0.00026   0.00023  -0.00118  -0.00093   1.87883
+    A7        1.94299  -0.00029   0.00003  -0.00236  -0.00241   1.94059
+    A8        1.94340  -0.00022   0.00199  -0.00013   0.00184   1.94524
+    A9        1.93643   0.00084  -0.00249   0.00447   0.00195   1.93838
+   A10        1.88206  -0.00005   0.00388   0.00187   0.00568   1.88774
+   A11        1.87628  -0.00003  -0.00340  -0.00280  -0.00629   1.86999
+   A12        1.87976  -0.00026   0.00023  -0.00118  -0.00093   1.87883
+    D1        0.87267   0.00088   0.00000   0.00000   0.00000   0.87267
+    D2        2.97352   0.00048   0.00614   0.00068   0.00685   2.98037
+    D3       -1.21616   0.00056   0.00613   0.00211   0.00822  -1.20794
+    D4        2.97352   0.00048   0.00614   0.00068   0.00685   2.98037
+    D5       -1.20881   0.00007   0.01229   0.00136   0.01369  -1.19512
+    D6        0.88469   0.00015   0.01227   0.00279   0.01506   0.89976
+    D7       -1.21616   0.00056   0.00613   0.00211   0.00822  -1.20794
+    D8        0.88469   0.00015   0.01227   0.00279   0.01506   0.89976
+    D9        2.97820   0.00023   0.01226   0.00422   0.01643   2.99463
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000679     0.000450     NO
+ RMS     Force            0.000283     0.000300     YES
+ Maximum Displacement     0.012998     0.001800     NO
+ RMS     Displacement     0.005560     0.001200     NO
+ Predicted change in Energy=-1.503998D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013999    0.009411    0.001971
+      2          6           0       -1.513999   -0.009411    0.001971
+      3          1           0        0.401020    0.441954   -0.915322
+      4          1           0        0.403902    0.582534    0.836985
+      5          1           0        0.416648   -0.996320    0.076366
+      6          1           0       -1.901020   -0.441954   -0.915322
+      7          1           0       -1.903902   -0.582534    0.836985
+      8          1           0       -1.916648    0.996320    0.076366
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528114   0.000000
+     3  H    1.085497   2.170819   0.000000
+     4  H    1.085239   2.173935   1.757939   0.000000
+     5  H    1.085889   2.169544   1.747090   1.752565   0.000000
+     6  H    2.170819   1.085497   2.465905   3.071290   2.581153
+     7  H    2.173935   1.085239   3.071290   2.585217   2.476835
+     8  H    2.169544   1.085889   2.581153   2.476835   3.068368
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757939   0.000000
+     8  H    1.747090   1.752565   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764057    0.000876
+      2          6           0        0.000000   -0.764057    0.000876
+      3          1           0       -0.427743    1.156377   -0.916416
+      4          1           0       -0.568277    1.160990    0.835890
+      5          1           0        1.010614    1.154287    0.075272
+      6          1           0        0.427743   -1.156377   -0.916416
+      7          1           0        0.568277   -1.160990    0.835890
+      8          1           0       -1.010614   -1.154287    0.075272
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6321126          20.0650456          20.0378249
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3743707552 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000261 Ang=   0.03 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577902     A.U. after    8 cycles
+            NFock=  8  Conv=0.38D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000035263   -0.002317854   -0.000746602
+      2        6          -0.000035263    0.002317854   -0.000746602
+      3        1          -0.000003038    0.001603674    0.000744106
+      4        1           0.000020251   -0.000011183   -0.000018591
+      5        1          -0.000026737   -0.000021168    0.000021086
+      6        1           0.000003038   -0.001603674    0.000744106
+      7        1          -0.000020251    0.000011183   -0.000018591
+      8        1           0.000026737    0.000021168    0.000021086
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002317854 RMS     0.000868863
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001369913 RMS     0.000404946
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.45D-05 DEPred=-1.50D-05 R= 9.64D-01
+ TightC=F SS=  1.41D+00  RLast= 3.62D-02 DXNew= 2.1585D+00 1.0870D-01
+ Trust test= 9.64D-01 RLast= 3.62D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01635   0.05708   0.05790   0.06025   0.15110
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18612   0.21228
+     Eigenvalues ---    0.34591   0.41160   0.46613   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478291000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.07041325D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99193    0.00807
+ Iteration  1 RMS(Cart)=  0.00014943 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000019
+ Iteration  1 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000085
+ ClnCor:  largest displacement from symmetrization is 2.08D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88772   0.00002  -0.00001   0.00005   0.00004   2.88776
+    R2        2.05129   0.00001   0.00000   0.00001   0.00002   2.05131
+    R3        2.05080  -0.00001   0.00000  -0.00003  -0.00003   2.05078
+    R4        2.05203   0.00001  -0.00000   0.00002   0.00002   2.05206
+    R5        2.05129   0.00001   0.00000   0.00001   0.00002   2.05131
+    R6        2.05080  -0.00001   0.00000  -0.00003  -0.00003   2.05078
+    R7        2.05203   0.00001  -0.00000   0.00002   0.00002   2.05206
+    A1        1.94059   0.00002   0.00002   0.00014   0.00016   1.94075
+    A2        1.94524  -0.00021  -0.00001   0.00015   0.00014   1.94538
+    A3        1.93838   0.00019  -0.00002  -0.00027  -0.00029   1.93809
+    A4        1.88774  -0.00049  -0.00005  -0.00007  -0.00011   1.88763
+    A5        1.86999   0.00049   0.00005   0.00012   0.00017   1.87016
+    A6        1.87883   0.00000   0.00001  -0.00008  -0.00007   1.87876
+    A7        1.94059   0.00002   0.00002   0.00014   0.00016   1.94075
+    A8        1.94524  -0.00021  -0.00001   0.00015   0.00014   1.94538
+    A9        1.93838   0.00019  -0.00002  -0.00027  -0.00029   1.93809
+   A10        1.88774  -0.00049  -0.00005  -0.00007  -0.00011   1.88763
+   A11        1.86999   0.00049   0.00005   0.00012   0.00017   1.87016
+   A12        1.87883   0.00000   0.00001  -0.00008  -0.00007   1.87876
+    D1        0.87267   0.00137  -0.00000   0.00000  -0.00000   0.87267
+    D2        2.98037   0.00063  -0.00006   0.00012   0.00006   2.98043
+    D3       -1.20794   0.00062  -0.00007  -0.00006  -0.00013  -1.20807
+    D4        2.98037   0.00063  -0.00006   0.00012   0.00006   2.98043
+    D5       -1.19512  -0.00012  -0.00011   0.00023   0.00012  -1.19499
+    D6        0.89976  -0.00013  -0.00012   0.00005  -0.00007   0.89969
+    D7       -1.20794   0.00062  -0.00007  -0.00006  -0.00013  -1.20807
+    D8        0.89976  -0.00013  -0.00012   0.00005  -0.00007   0.89969
+    D9        2.99463  -0.00014  -0.00013  -0.00013  -0.00026   2.99437
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000057     0.000450     YES
+ RMS     Force            0.000024     0.000300     YES
+ Maximum Displacement     0.000308     0.001800     YES
+ RMS     Displacement     0.000149     0.001200     YES
+ Predicted change in Energy=-3.262950D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0852         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1874         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.4541         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              111.0612         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              108.1597         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              107.1426         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.6492         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1874         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.4541         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              111.0612         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              108.1597         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              107.1426         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.6492         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             50.0003         -DE/DX =    0.0014              !
+ ! D2    D(3,1,2,7)            170.7625         -DE/DX =    0.0006              !
+ ! D3    D(3,1,2,8)            -69.2101         -DE/DX =    0.0006              !
+ ! D4    D(4,1,2,6)            170.7625         -DE/DX =    0.0006              !
+ ! D5    D(4,1,2,7)            -68.4752         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)             51.5522         -DE/DX =   -0.0001              !
+ ! D7    D(5,1,2,6)            -69.2101         -DE/DX =    0.0006              !
+ ! D8    D(5,1,2,7)             51.5522         -DE/DX =   -0.0001              !
+ ! D9    D(5,1,2,8)            171.5796         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01418520 RMS(Int)=  0.02533588
+ Iteration  2 RMS(Cart)=  0.00058603 RMS(Int)=  0.02533169
+ Iteration  3 RMS(Cart)=  0.00001200 RMS(Int)=  0.02533169
+ Iteration  4 RMS(Cart)=  0.00000040 RMS(Int)=  0.02533169
+ Iteration  1 RMS(Cart)=  0.00843448 RMS(Int)=  0.01493917
+ Iteration  2 RMS(Cart)=  0.00500205 RMS(Int)=  0.01664722
+ Iteration  3 RMS(Cart)=  0.00295908 RMS(Int)=  0.01896185
+ Iteration  4 RMS(Cart)=  0.00174767 RMS(Int)=  0.02063313
+ Iteration  5 RMS(Cart)=  0.00103115 RMS(Int)=  0.02169873
+ Iteration  6 RMS(Cart)=  0.00060802 RMS(Int)=  0.02235033
+ Iteration  7 RMS(Cart)=  0.00035839 RMS(Int)=  0.02274171
+ Iteration  8 RMS(Cart)=  0.00021120 RMS(Int)=  0.02297474
+ Iteration  9 RMS(Cart)=  0.00012444 RMS(Int)=  0.02311285
+ Iteration 10 RMS(Cart)=  0.00007332 RMS(Int)=  0.02319449
+ Iteration 11 RMS(Cart)=  0.00004320 RMS(Int)=  0.02324269
+ Iteration 12 RMS(Cart)=  0.00002545 RMS(Int)=  0.02327111
+ Iteration 13 RMS(Cart)=  0.00001499 RMS(Int)=  0.02328787
+ Iteration 14 RMS(Cart)=  0.00000883 RMS(Int)=  0.02329775
+ Iteration 15 RMS(Cart)=  0.00000520 RMS(Int)=  0.02330357
+ Iteration 16 RMS(Cart)=  0.00000307 RMS(Int)=  0.02330700
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.02330902
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.02331021
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02331091
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014006   -0.011607   -0.011643
+      2          6           0       -1.514006    0.011607   -0.011643
+      3          1           0        0.415198    0.488323   -0.888006
+      4          1           0        0.388099    0.563998    0.828875
+      5          1           0        0.420056   -1.015359    0.070774
+      6          1           0       -1.915198   -0.488323   -0.888006
+      7          1           0       -1.888099   -0.563998    0.828875
+      8          1           0       -1.920056    1.015359    0.070774
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528188   0.000000
+     3  H    1.085770   2.171888   0.000000
+     4  H    1.085236   2.151653   1.718762   0.000000
+     5  H    1.085905   2.191358   1.783352   1.752172   0.000000
+     6  H    2.171888   1.085770   2.526774   3.059451   2.578845
+     7  H    2.151653   1.085236   3.059451   2.540365   2.471037
+     8  H    2.191358   1.085905   2.578845   2.471037   3.098378
+                    6          7          8
+     6  H    0.000000
+     7  H    1.718762   0.000000
+     8  H    1.783352   1.752172   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764094   -0.005175
+      2          6           0        0.000000   -0.764094   -0.005175
+      3          1           0       -0.505966    1.157646   -0.881538
+      4          1           0       -0.581220    1.129401    0.835343
+      5          1           0        0.997469    1.185345    0.077242
+      6          1           0        0.505966   -1.157646   -0.881538
+      7          1           0        0.581220   -1.129401    0.835343
+      8          1           0       -0.997469   -1.185345    0.077242
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6832154          20.1324179          19.9605200
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3729245482 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999956    0.000000   -0.000000   -0.009334 Ang=  -1.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2274803017     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000037673    0.013607755    0.003503236
+      2        6          -0.000037673   -0.013607755    0.003503236
+      3        1           0.000453966   -0.005539612   -0.003156762
+      4        1           0.000884669   -0.002398220    0.003434706
+      5        1          -0.001602133    0.000969775   -0.003781181
+      6        1          -0.000453966    0.005539612   -0.003156762
+      7        1          -0.000884669    0.002398220    0.003434706
+      8        1           0.001602133   -0.000969775   -0.003781181
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013607755 RMS     0.004782255
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005964112 RMS     0.002332336
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01632   0.05455   0.06009   0.06019   0.15130
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18638   0.21219
+     Eigenvalues ---    0.34611   0.41161   0.46612   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478301000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.30593518D-03 EMin= 1.63205883D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04862015 RMS(Int)=  0.00190538
+ Iteration  2 RMS(Cart)=  0.00186683 RMS(Int)=  0.00044178
+ Iteration  3 RMS(Cart)=  0.00000255 RMS(Int)=  0.00044177
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044177
+ Iteration  1 RMS(Cart)=  0.00000552 RMS(Int)=  0.00000968
+ Iteration  2 RMS(Cart)=  0.00000326 RMS(Int)=  0.00001079
+ Iteration  3 RMS(Cart)=  0.00000192 RMS(Int)=  0.00001229
+ Iteration  4 RMS(Cart)=  0.00000113 RMS(Int)=  0.00001338
+ Iteration  5 RMS(Cart)=  0.00000067 RMS(Int)=  0.00001407
+ ClnCor:  largest displacement from symmetrization is 1.55D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88786  -0.00033   0.00000  -0.00270  -0.00270   2.88515
+    R2        2.05181   0.00017   0.00000  -0.00003  -0.00003   2.05178
+    R3        2.05080   0.00169   0.00000   0.00094   0.00094   2.05174
+    R4        2.05206  -0.00178   0.00000  -0.00064  -0.00064   2.05142
+    R5        2.05181   0.00017   0.00000  -0.00003  -0.00003   2.05178
+    R6        2.05080   0.00169   0.00000   0.00094   0.00094   2.05174
+    R7        2.05206  -0.00178   0.00000  -0.00064  -0.00064   2.05142
+    A1        1.94171   0.00094   0.00000   0.00175   0.00090   1.94261
+    A2        1.91412   0.00212   0.00000   0.02455   0.02430   1.93842
+    A3        1.96918  -0.00316   0.00000  -0.02773  -0.02808   1.94110
+    A4        1.82714   0.00243   0.00000   0.04715   0.04644   1.87358
+    A5        1.92698  -0.00217   0.00000  -0.04100  -0.04189   1.88508
+    A6        1.87820   0.00029   0.00000   0.00174   0.00198   1.88018
+    A7        1.94171   0.00094   0.00000   0.00175   0.00090   1.94261
+    A8        1.91412   0.00212   0.00000   0.02455   0.02430   1.93842
+    A9        1.96918  -0.00316   0.00000  -0.02773  -0.02808   1.94110
+   A10        1.82714   0.00243   0.00000   0.04715   0.04644   1.87358
+   A11        1.92698  -0.00217   0.00000  -0.04100  -0.04189   1.88508
+   A12        1.87820   0.00029   0.00000   0.00174   0.00198   1.88018
+    D1        1.04719  -0.00596   0.00000   0.00000   0.00001   1.04720
+    D2        3.06019  -0.00118   0.00000   0.07324   0.07351   3.13370
+    D3       -1.12964  -0.00141   0.00000   0.07426   0.07398  -1.05566
+    D4        3.06019  -0.00118   0.00000   0.07324   0.07351   3.13370
+    D5       -1.21000   0.00360   0.00000   0.14648   0.14700  -1.06300
+    D6        0.88336   0.00338   0.00000   0.14751   0.14748   1.03083
+    D7       -1.12964  -0.00141   0.00000   0.07426   0.07398  -1.05566
+    D8        0.88336   0.00338   0.00000   0.14751   0.14748   1.03083
+    D9        2.97671   0.00315   0.00000   0.14853   0.14795   3.12466
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003140     0.000450     NO
+ RMS     Force            0.001560     0.000300     NO
+ Maximum Displacement     0.120363     0.001800     NO
+ RMS     Displacement     0.048714     0.001200     NO
+ Predicted change in Energy=-1.292040D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013359    0.005374   -0.001486
+      2          6           0       -1.513359   -0.005374   -0.001486
+      3          1           0        0.404246    0.513922   -0.877526
+      4          1           0        0.399945    0.521618    0.871931
+      5          1           0        0.413334   -1.003783    0.007081
+      6          1           0       -1.904246   -0.513922   -0.877526
+      7          1           0       -1.899945   -0.521618    0.871931
+      8          1           0       -1.913334    1.003783    0.007081
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.526757   0.000000
+     3  H    1.085753   2.171250   0.000000
+     4  H    1.085732   2.168251   1.749480   0.000000
+     5  H    1.085565   2.170033   1.756714   1.753566   0.000000
+     6  H    2.171250   1.085753   2.526975   3.072823   2.528571
+     7  H    2.168251   1.085732   3.072823   2.525438   2.516289
+     8  H    2.170033   1.085565   2.528571   2.516289   3.073062
+                    6          7          8
+     6  H    0.000000
+     7  H    1.749480   0.000000
+     8  H    1.756714   1.753566   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763378   -0.000661
+      2          6           0        0.000000   -0.763378   -0.000661
+      3          1           0       -0.505785    1.157835   -0.876700
+      4          1           0       -0.513510    1.153589    0.872757
+      5          1           0        1.011947    1.156239    0.007906
+      6          1           0        0.505785   -1.157835   -0.876700
+      7          1           0        0.513510   -1.153589    0.872757
+      8          1           0       -1.011947   -1.156239    0.007906
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5661430          20.0947216          20.0735397
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3898790147 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999972   -0.000000   -0.000000    0.007547 Ang=   0.86 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287411904     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000307866    0.000979559    0.000423164
+      2        6          -0.000307866   -0.000979559    0.000423164
+      3        1          -0.000107691   -0.000665720   -0.000304949
+      4        1           0.000021044   -0.000391691    0.000265876
+      5        1           0.000201111    0.000194688   -0.000384091
+      6        1           0.000107691    0.000665720   -0.000304949
+      7        1          -0.000021044    0.000391691    0.000265876
+      8        1          -0.000201111   -0.000194688   -0.000384091
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000979559 RMS     0.000431237
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000557573 RMS     0.000256049
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.26D-03 DEPred=-1.29D-03 R= 9.76D-01
+ TightC=F SS=  1.41D+00  RLast= 3.45D-01 DXNew= 2.1585D+00 1.0364D+00
+ Trust test= 9.76D-01 RLast= 3.45D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01673   0.05733   0.05780   0.06047   0.15123
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18708   0.21331
+     Eigenvalues ---    0.34623   0.41160   0.46543   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.54122578D-06 EMin= 1.67313201D-02
+ Quartic linear search produced a step of  0.09963.
+ Iteration  1 RMS(Cart)=  0.00566429 RMS(Int)=  0.00005264
+ Iteration  2 RMS(Cart)=  0.00002332 RMS(Int)=  0.00004716
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004716
+ Iteration  1 RMS(Cart)=  0.00000122 RMS(Int)=  0.00000215
+ Iteration  2 RMS(Cart)=  0.00000072 RMS(Int)=  0.00000239
+ ClnCor:  largest displacement from symmetrization is 1.04D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88515   0.00042  -0.00027   0.00134   0.00107   2.88622
+    R2        2.05178  -0.00010  -0.00000  -0.00029  -0.00029   2.05149
+    R3        2.05174   0.00004   0.00009  -0.00034  -0.00024   2.05149
+    R4        2.05142  -0.00011  -0.00006   0.00010   0.00004   2.05146
+    R5        2.05178  -0.00010  -0.00000  -0.00029  -0.00029   2.05149
+    R6        2.05174   0.00004   0.00009  -0.00034  -0.00024   2.05149
+    R7        2.05142  -0.00011  -0.00006   0.00010   0.00004   2.05146
+    A1        1.94261  -0.00018   0.00009  -0.00172  -0.00172   1.94089
+    A2        1.93842   0.00012   0.00242  -0.00001   0.00238   1.94080
+    A3        1.94110   0.00024  -0.00280   0.00273  -0.00011   1.94099
+    A4        1.87358   0.00037   0.00463   0.00126   0.00581   1.87939
+    A5        1.88508  -0.00039  -0.00417  -0.00146  -0.00573   1.87935
+    A6        1.88018  -0.00017   0.00020  -0.00086  -0.00064   1.87954
+    A7        1.94261  -0.00018   0.00009  -0.00172  -0.00172   1.94089
+    A8        1.93842   0.00012   0.00242  -0.00001   0.00238   1.94080
+    A9        1.94110   0.00024  -0.00280   0.00273  -0.00011   1.94099
+   A10        1.87358   0.00037   0.00463   0.00126   0.00581   1.87939
+   A11        1.88508  -0.00039  -0.00417  -0.00146  -0.00573   1.87935
+   A12        1.88018  -0.00017   0.00020  -0.00086  -0.00064   1.87954
+    D1        1.04720  -0.00056   0.00000   0.00000   0.00000   1.04720
+    D2        3.13370  -0.00013   0.00732   0.00044   0.00779   3.14149
+    D3       -1.05566  -0.00011   0.00737   0.00117   0.00851  -1.04715
+    D4        3.13370  -0.00013   0.00732   0.00044   0.00779   3.14149
+    D5       -1.06300   0.00029   0.01465   0.00088   0.01558  -1.04741
+    D6        1.03083   0.00032   0.01469   0.00161   0.01630   1.04713
+    D7       -1.05566  -0.00011   0.00737   0.00117   0.00851  -1.04715
+    D8        1.03083   0.00032   0.01469   0.00161   0.01630   1.04713
+    D9        3.12466   0.00035   0.01474   0.00234   0.01702  -3.14151
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000423     0.000450     YES
+ RMS     Force            0.000200     0.000300     YES
+ Maximum Displacement     0.013430     0.001800     NO
+ RMS     Displacement     0.005666     0.001200     NO
+ Predicted change in Energy=-1.386576D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013634    0.006458    0.000016
+      2          6           0       -1.513634   -0.006458    0.000016
+      3          1           0        0.402002    0.515813   -0.876486
+      4          1           0        0.401917    0.515923    0.876496
+      5          1           0        0.414934   -1.002229   -0.000026
+      6          1           0       -1.902002   -0.515813   -0.876486
+      7          1           0       -1.901917   -0.515923    0.876496
+      8          1           0       -1.914934    1.002229   -0.000026
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527323   0.000000
+     3  H    1.085600   2.170411   0.000000
+     4  H    1.085604   2.170354   1.752983   0.000000
+     5  H    1.085584   2.170469   1.752940   1.753068   0.000000
+     6  H    2.170411   1.085600   2.524417   3.073348   2.524475
+     7  H    2.170354   1.085604   3.073348   2.524353   2.524398
+     8  H    2.170469   1.085584   2.524475   2.524398   3.073457
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752983   0.000000
+     8  H    1.752940   1.753068   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763661    0.000007
+      2          6           0        0.000000   -0.763661    0.000007
+      3          1           0       -0.506052    1.156323   -0.876495
+      4          1           0       -0.506163    1.156239    0.876487
+      5          1           0        1.012045    1.156417   -0.000035
+      6          1           0        0.506052   -1.156323   -0.876495
+      7          1           0        0.506163   -1.156239    0.876487
+      8          1           0       -1.012045   -1.156417   -0.000035
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5905268          20.0717660          20.0716846
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3841851843 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000481 Ang=   0.06 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287550076     A.U. after    8 cycles
+            NFock=  8  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000012284    0.000040454   -0.000010816
+      2        6          -0.000012284   -0.000040454   -0.000010816
+      3        1           0.000007773    0.000001350    0.000003601
+      4        1           0.000018250   -0.000015073   -0.000005591
+      5        1           0.000004293   -0.000005050    0.000012806
+      6        1          -0.000007773   -0.000001350    0.000003601
+      7        1          -0.000018250    0.000015073   -0.000005591
+      8        1          -0.000004293    0.000005050    0.000012806
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000040454 RMS     0.000015218
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000042782 RMS     0.000013297
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.38D-05 DEPred=-1.39D-05 R= 9.96D-01
+ TightC=F SS=  1.41D+00  RLast= 3.85D-02 DXNew= 2.1585D+00 1.1551D-01
+ Trust test= 9.96D-01 RLast= 3.85D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01681   0.05754   0.05755   0.06039   0.15110
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18704   0.21428
+     Eigenvalues ---    0.34467   0.41163   0.46556   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.82694398D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00378   -0.00378
+ Iteration  1 RMS(Cart)=  0.00008589 RMS(Int)=  0.00000002
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
+ Iteration  1 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000075
+ ClnCor:  largest displacement from symmetrization is 1.78D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88622   0.00004   0.00000   0.00009   0.00010   2.88632
+    R2        2.05149   0.00000  -0.00000   0.00000  -0.00000   2.05149
+    R3        2.05149  -0.00001  -0.00000  -0.00001  -0.00001   2.05148
+    R4        2.05146   0.00001   0.00000   0.00001   0.00001   2.05147
+    R5        2.05149   0.00000  -0.00000   0.00000  -0.00000   2.05149
+    R6        2.05149  -0.00001  -0.00000  -0.00001  -0.00001   2.05148
+    R7        2.05146   0.00001   0.00000   0.00001   0.00001   2.05147
+    A1        1.94089   0.00001  -0.00001   0.00007   0.00006   1.94095
+    A2        1.94080   0.00003   0.00001   0.00011   0.00012   1.94092
+    A3        1.94099  -0.00001  -0.00000  -0.00004  -0.00004   1.94095
+    A4        1.87939  -0.00001   0.00002  -0.00004  -0.00001   1.87938
+    A5        1.87935  -0.00000  -0.00002   0.00004   0.00001   1.87936
+    A6        1.87954  -0.00002  -0.00000  -0.00015  -0.00015   1.87939
+    A7        1.94089   0.00001  -0.00001   0.00007   0.00006   1.94095
+    A8        1.94080   0.00003   0.00001   0.00011   0.00012   1.94092
+    A9        1.94099  -0.00001  -0.00000  -0.00004  -0.00004   1.94095
+   A10        1.87939  -0.00001   0.00002  -0.00004  -0.00001   1.87938
+   A11        1.87935  -0.00000  -0.00002   0.00004   0.00001   1.87936
+   A12        1.87954  -0.00002  -0.00000  -0.00015  -0.00015   1.87939
+    D1        1.04720  -0.00000   0.00000   0.00000  -0.00000   1.04720
+    D2        3.14149   0.00000   0.00003   0.00007   0.00010   3.14159
+    D3       -1.04715  -0.00001   0.00003  -0.00007  -0.00004  -1.04719
+    D4        3.14149   0.00000   0.00003   0.00007   0.00010   3.14159
+    D5       -1.04741   0.00001   0.00006   0.00015   0.00021  -1.04721
+    D6        1.04713   0.00000   0.00006   0.00001   0.00007   1.04720
+    D7       -1.04715  -0.00001   0.00003  -0.00007  -0.00004  -1.04719
+    D8        1.04713   0.00000   0.00006   0.00001   0.00007   1.04720
+    D9       -3.14151  -0.00001   0.00006  -0.00013  -0.00007  -3.14158
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000043     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000222     0.001800     YES
+ RMS     Displacement     0.000086     0.001200     YES
+ Predicted change in Energy=-1.114424D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2046         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1998         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.2103         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6811         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.6788         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6899         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2046         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1998         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.2103         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6811         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.6788         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6899         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             60.0003         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            179.9939         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)            -59.9974         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            179.9939         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)            -60.0124         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)             59.9962         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)            -59.9974         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)             59.9962         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)           -179.9952         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01445138 RMS(Int)=  0.02533607
+ Iteration  2 RMS(Cart)=  0.00056976 RMS(Int)=  0.02533191
+ Iteration  3 RMS(Cart)=  0.00001226 RMS(Int)=  0.02533191
+ Iteration  4 RMS(Cart)=  0.00000039 RMS(Int)=  0.02533191
+ Iteration  1 RMS(Cart)=  0.00859886 RMS(Int)=  0.01493770
+ Iteration  2 RMS(Cart)=  0.00510039 RMS(Int)=  0.01664531
+ Iteration  3 RMS(Cart)=  0.00301697 RMS(Int)=  0.01895932
+ Iteration  4 RMS(Cart)=  0.00178146 RMS(Int)=  0.02062973
+ Iteration  5 RMS(Cart)=  0.00105078 RMS(Int)=  0.02169445
+ Iteration  6 RMS(Cart)=  0.00061939 RMS(Int)=  0.02234528
+ Iteration  7 RMS(Cart)=  0.00036497 RMS(Int)=  0.02273606
+ Iteration  8 RMS(Cart)=  0.00021500 RMS(Int)=  0.02296865
+ Iteration  9 RMS(Cart)=  0.00012664 RMS(Int)=  0.02310644
+ Iteration 10 RMS(Cart)=  0.00007459 RMS(Int)=  0.02318787
+ Iteration 11 RMS(Cart)=  0.00004393 RMS(Int)=  0.02323592
+ Iteration 12 RMS(Cart)=  0.00002587 RMS(Int)=  0.02326425
+ Iteration 13 RMS(Cart)=  0.00001524 RMS(Int)=  0.02328095
+ Iteration 14 RMS(Cart)=  0.00000897 RMS(Int)=  0.02329079
+ Iteration 15 RMS(Cart)=  0.00000528 RMS(Int)=  0.02329658
+ Iteration 16 RMS(Cart)=  0.00000311 RMS(Int)=  0.02329999
+ Iteration 17 RMS(Cart)=  0.00000183 RMS(Int)=  0.02330200
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02330318
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02330388
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013590   -0.013552   -0.015791
+      2          6           0       -1.513590    0.013552   -0.015791
+      3          1           0        0.417956    0.559718   -0.844628
+      4          1           0        0.383568    0.498358    0.867169
+      5          1           0        0.419705   -1.020283   -0.006750
+      6          1           0       -1.917956   -0.559718   -0.844628
+      7          1           0       -1.883568   -0.498358    0.867169
+      8          1           0       -1.919705    1.020283   -0.006750
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527421   0.000000
+     3  H    1.085873   2.171667   0.000000
+     4  H    1.085613   2.147991   1.713243   0.000000
+     5  H    1.085596   2.192379   1.788420   1.752515   0.000000
+     6  H    2.171667   1.085873   2.590293   3.057252   2.525632
+     7  H    2.147991   1.085613   3.057252   2.476559   2.518175
+     8  H    2.192379   1.085596   2.525632   2.518175   3.104311
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713243   0.000000
+     8  H    1.788420   1.752515   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763711   -0.007018
+      2          6           0       -0.000000   -0.763711   -0.007018
+      3          1           0       -0.580355    1.157840   -0.835855
+      4          1           0       -0.518394    1.124546    0.875942
+      5          1           0        0.999366    1.187625    0.002024
+      6          1           0        0.580355   -1.157840   -0.835855
+      7          1           0        0.518394   -1.124546    0.875942
+      8          1           0       -0.999366   -1.187625    0.002024
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6652393          20.1756223          19.9550293
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3832077219 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999960    0.000000   -0.000000   -0.008897 Ang=  -1.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271926161     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000261903    0.015392698    0.005017414
+      2        6          -0.000261903   -0.015392698    0.005017414
+      3        1           0.000563346   -0.006744019   -0.004595475
+      4        1           0.000855994   -0.002667756    0.003253604
+      5        1          -0.001539236    0.001244668   -0.003675543
+      6        1          -0.000563346    0.006744019   -0.004595475
+      7        1          -0.000855994    0.002667756    0.003253604
+      8        1           0.001539236   -0.001244668   -0.003675543
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015392698 RMS     0.005514824
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007342004 RMS     0.002652571
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01673   0.05412   0.06031   0.06050   0.15117
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18735   0.21408
+     Eigenvalues ---    0.34477   0.41163   0.46556   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.23672564D-03 EMin= 1.67300911D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04762899 RMS(Int)=  0.00182387
+ Iteration  2 RMS(Cart)=  0.00178701 RMS(Int)=  0.00041277
+ Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00041277
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041277
+ Iteration  1 RMS(Cart)=  0.00000191 RMS(Int)=  0.00000328
+ Iteration  2 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000366
+ Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000417
+ ClnCor:  largest displacement from symmetrization is 3.83D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88641   0.00001   0.00000   0.00009   0.00009   2.88650
+    R2        2.05200   0.00016   0.00000  -0.00027  -0.00027   2.05173
+    R3        2.05151   0.00168   0.00000   0.00094   0.00094   2.05245
+    R4        2.05148  -0.00176   0.00000  -0.00089  -0.00089   2.05059
+    R5        2.05200   0.00016   0.00000  -0.00027  -0.00027   2.05173
+    R6        2.05151   0.00168   0.00000   0.00094   0.00094   2.05245
+    R7        2.05148  -0.00176   0.00000  -0.00089  -0.00089   2.05059
+    A1        1.94224   0.00114   0.00000   0.00259   0.00179   1.94403
+    A2        1.90962   0.00231   0.00000   0.02459   0.02434   1.93396
+    A3        1.97196  -0.00337   0.00000  -0.02536  -0.02567   1.94629
+    A4        1.81827   0.00291   0.00000   0.04564   0.04493   1.86320
+    A5        1.93546  -0.00267   0.00000  -0.04083  -0.04162   1.89384
+    A6        1.87865   0.00027   0.00000   0.00041   0.00063   1.87929
+    A7        1.94224   0.00114   0.00000   0.00259   0.00179   1.94403
+    A8        1.90962   0.00231   0.00000   0.02459   0.02434   1.93396
+    A9        1.97196  -0.00337   0.00000  -0.02536  -0.02567   1.94629
+   A10        1.81827   0.00291   0.00000   0.04564   0.04493   1.86320
+   A11        1.93546  -0.00267   0.00000  -0.04083  -0.04162   1.89384
+   A12        1.87865   0.00027   0.00000   0.00041   0.00063   1.87929
+    D1        1.22173  -0.00734   0.00000   0.00000   0.00001   1.22174
+    D2       -3.06162  -0.00180   0.00000   0.07133   0.07159  -2.99003
+    D3       -0.96898  -0.00204   0.00000   0.07237   0.07211  -0.89687
+    D4       -3.06162  -0.00180   0.00000   0.07133   0.07159  -2.99003
+    D5       -1.06177   0.00374   0.00000   0.14267   0.14317  -0.91861
+    D6        1.03086   0.00350   0.00000   0.14370   0.14369   1.17456
+    D7       -0.96898  -0.00204   0.00000   0.07237   0.07211  -0.89687
+    D8        1.03086   0.00350   0.00000   0.14370   0.14369   1.17456
+    D9        3.12350   0.00325   0.00000   0.14474   0.14422  -3.01547
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003186     0.000450     NO
+ RMS     Force            0.001562     0.000300     NO
+ Maximum Displacement     0.116109     0.001800     NO
+ RMS     Displacement     0.047736     0.001200     NO
+ Predicted change in Energy=-1.245459D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013731    0.002142   -0.004572
+      2          6           0       -1.513731   -0.002142   -0.004572
+      3          1           0        0.407994    0.583125   -0.832716
+      4          1           0        0.398287    0.453316    0.905480
+      5          1           0        0.414501   -1.004255   -0.068192
+      6          1           0       -1.907994   -0.583125   -0.832716
+      7          1           0       -1.898287   -0.453316    0.905480
+      8          1           0       -1.914501    1.004255   -0.068192
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527468   0.000000
+     3  H    1.085730   2.172875   0.000000
+     4  H    1.086110   2.165975   1.743064   0.000000
+     5  H    1.085126   2.174018   1.761907   1.752944   0.000000
+     6  H    2.172875   1.085730   2.593056   3.068300   2.481094
+     7  H    2.165975   1.086110   3.068300   2.469054   2.569155
+     8  H    2.174018   1.085126   2.481094   2.569155   3.075444
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743064   0.000000
+     8  H    1.761907   1.752944   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763734   -0.002032
+      2          6           0       -0.000000   -0.763734   -0.002032
+      3          1           0       -0.579876    1.159625   -0.830176
+      4          1           0       -0.450094    1.149553    0.908020
+      5          1           0        1.007516    1.161680   -0.065652
+      6          1           0        0.579876   -1.159625   -0.830176
+      7          1           0        0.450094   -1.149553    0.908020
+      8          1           0       -1.007516   -1.161680   -0.065652
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6188406          20.0920999          20.0345488
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3798999651 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999976   -0.000000    0.000000    0.006982 Ang=   0.80 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284388182     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000349529    0.003553959    0.001668625
+      2        6          -0.000349529   -0.003553959    0.001668625
+      3        1          -0.000095349   -0.002156615   -0.001449560
+      4        1          -0.000001542   -0.000458088    0.000237839
+      5        1           0.000055631    0.000169752   -0.000456904
+      6        1           0.000095349    0.002156615   -0.001449560
+      7        1           0.000001542    0.000458088    0.000237839
+      8        1          -0.000055631   -0.000169752   -0.000456904
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003553959 RMS     0.001378571
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002077346 RMS     0.000636743
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.25D-03 DEPred=-1.25D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.37D-01 DXNew= 2.1585D+00 1.0096D+00
+ Trust test= 1.00D+00 RLast= 3.37D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01666   0.05675   0.05822   0.06050   0.15116
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18762   0.21474
+     Eigenvalues ---    0.34476   0.41164   0.46514   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478341000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.96472272D-06 EMin= 1.66613997D-02
+ Quartic linear search produced a step of  0.13111.
+ Iteration  1 RMS(Cart)=  0.00685068 RMS(Int)=  0.00006995
+ Iteration  2 RMS(Cart)=  0.00003525 RMS(Int)=  0.00006036
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006036
+ Iteration  1 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000200
+ Iteration  2 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000222
+ ClnCor:  largest displacement from symmetrization is 2.67D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88650   0.00031   0.00001   0.00114   0.00115   2.88764
+    R2        2.05173  -0.00008  -0.00004  -0.00026  -0.00030   2.05143
+    R3        2.05245   0.00001   0.00012  -0.00052  -0.00039   2.05206
+    R4        2.05059  -0.00011  -0.00012   0.00019   0.00007   2.05066
+    R5        2.05173  -0.00008  -0.00004  -0.00026  -0.00030   2.05143
+    R6        2.05245   0.00001   0.00012  -0.00052  -0.00039   2.05206
+    R7        2.05059  -0.00011  -0.00012   0.00019   0.00007   2.05066
+    A1        1.94403  -0.00014   0.00024  -0.00178  -0.00166   1.94238
+    A2        1.93396   0.00041   0.00319  -0.00007   0.00309   1.93705
+    A3        1.94629  -0.00026  -0.00337   0.00181  -0.00160   1.94468
+    A4        1.86320   0.00088   0.00589   0.00111   0.00690   1.87010
+    A5        1.89384  -0.00081  -0.00546  -0.00085  -0.00643   1.88741
+    A6        1.87929  -0.00006   0.00008  -0.00023  -0.00012   1.87917
+    A7        1.94403  -0.00014   0.00024  -0.00178  -0.00166   1.94238
+    A8        1.93396   0.00041   0.00319  -0.00007   0.00309   1.93705
+    A9        1.94629  -0.00026  -0.00337   0.00181  -0.00160   1.94468
+   A10        1.86320   0.00088   0.00589   0.00111   0.00690   1.87010
+   A11        1.89384  -0.00081  -0.00546  -0.00085  -0.00643   1.88741
+   A12        1.87929  -0.00006   0.00008  -0.00023  -0.00012   1.87917
+    D1        1.22174  -0.00208   0.00000   0.00000   0.00000   1.22174
+    D2       -2.99003  -0.00079   0.00939   0.00020   0.00962  -2.98041
+    D3       -0.89687  -0.00076   0.00945   0.00106   0.01048  -0.88639
+    D4       -2.99003  -0.00079   0.00939   0.00020   0.00962  -2.98041
+    D5       -0.91861   0.00050   0.01877   0.00039   0.01923  -0.89937
+    D6        1.17456   0.00052   0.01884   0.00126   0.02010   1.19465
+    D7       -0.89687  -0.00076   0.00945   0.00106   0.01048  -0.88639
+    D8        1.17456   0.00052   0.01884   0.00126   0.02010   1.19465
+    D9       -3.01547   0.00055   0.01891   0.00213   0.02096  -2.99451
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000346     0.000450     YES
+ RMS     Force            0.000177     0.000300     YES
+ Maximum Displacement     0.016265     0.001800     NO
+ RMS     Displacement     0.006853     0.001200     NO
+ Predicted change in Energy=-1.887662D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014028    0.003680   -0.002576
+      2          6           0       -1.514028   -0.003680   -0.002576
+      3          1           0        0.405386    0.585739   -0.831136
+      4          1           0        0.400781    0.446265    0.910510
+      5          1           0        0.415219   -1.001864   -0.076799
+      6          1           0       -1.905386   -0.585739   -0.831136
+      7          1           0       -1.900781   -0.446265    0.910510
+      8          1           0       -1.915219    1.001864   -0.076799
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528075   0.000000
+     3  H    1.085571   2.172114   0.000000
+     4  H    1.085903   2.168565   1.747228   0.000000
+     5  H    1.085164   2.173448   1.757727   1.752731   0.000000
+     6  H    2.172114   1.085571   2.590759   3.068676   2.475357
+     7  H    2.168565   1.085903   3.068676   2.468562   2.578241
+     8  H    2.173448   1.085164   2.475357   2.578241   3.073412
+                    6          7          8
+     6  H    0.000000
+     7  H    1.747228   0.000000
+     8  H    1.757727   1.752731   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764037   -0.001145
+      2          6           0       -0.000000   -0.764037   -0.001145
+      3          1           0       -0.580167    1.158194   -0.829705
+      4          1           0       -0.440717    1.152917    0.911941
+      5          1           0        1.007465    1.160379   -0.075368
+      6          1           0        0.580167   -1.158194   -0.829705
+      7          1           0        0.440717   -1.152917    0.911941
+      8          1           0       -1.007465   -1.160379   -0.075368
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6293165          20.0686183          20.0364501
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748813862 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000683 Ang=   0.08 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577870     A.U. after    8 cycles
+            NFock=  8  Conv=0.44D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000010673    0.002218169    0.001016840
+      2        6          -0.000010673   -0.002218169    0.001016840
+      3        1           0.000013452   -0.001427436   -0.001004420
+      4        1           0.000009645   -0.000022890   -0.000024974
+      5        1           0.000010959   -0.000015378    0.000012554
+      6        1          -0.000013452    0.001427436   -0.001004420
+      7        1          -0.000009645    0.000022890   -0.000024974
+      8        1          -0.000010959    0.000015378    0.000012554
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002218169 RMS     0.000866156
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001373253 RMS     0.000405467
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.90D-05 DEPred=-1.89D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 4.72D-02 DXNew= 2.1585D+00 1.4169D-01
+ Trust test= 1.00D+00 RLast= 4.72D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01659   0.05707   0.05792   0.06044   0.15123
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18754   0.21498
+     Eigenvalues ---    0.34397   0.41168   0.46559   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.60921186D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00231   -0.00231
+ Iteration  1 RMS(Cart)=  0.00008702 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000058
+ ClnCor:  largest displacement from symmetrization is 2.92D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88764   0.00005   0.00000   0.00012   0.00012   2.88776
+    R2        2.05143   0.00001  -0.00000   0.00001   0.00001   2.05144
+    R3        2.05206  -0.00003  -0.00000  -0.00006  -0.00006   2.05200
+    R4        2.05066   0.00002   0.00000   0.00004   0.00004   2.05070
+    R5        2.05143   0.00001  -0.00000   0.00001   0.00001   2.05144
+    R6        2.05206  -0.00003  -0.00000  -0.00006  -0.00006   2.05200
+    R7        2.05066   0.00002   0.00000   0.00004   0.00004   2.05070
+    A1        1.94238   0.00000  -0.00000   0.00003   0.00003   1.94240
+    A2        1.93705   0.00027   0.00001   0.00010   0.00011   1.93716
+    A3        1.94468  -0.00025  -0.00000  -0.00001  -0.00001   1.94467
+    A4        1.87010   0.00046   0.00002  -0.00002  -0.00000   1.87009
+    A5        1.88741  -0.00046  -0.00001   0.00003   0.00002   1.88743
+    A6        1.87917  -0.00002  -0.00000  -0.00015  -0.00015   1.87902
+    A7        1.94238   0.00000  -0.00000   0.00003   0.00003   1.94240
+    A8        1.93705   0.00027   0.00001   0.00010   0.00011   1.93716
+    A9        1.94468  -0.00025  -0.00000  -0.00001  -0.00001   1.94467
+   A10        1.87010   0.00046   0.00002  -0.00002  -0.00000   1.87009
+   A11        1.88741  -0.00046  -0.00001   0.00003   0.00002   1.88743
+   A12        1.87917  -0.00002  -0.00000  -0.00015  -0.00015   1.87902
+    D1        1.22174  -0.00137   0.00000   0.00000  -0.00000   1.22173
+    D2       -2.98041  -0.00062   0.00002   0.00006   0.00008  -2.98033
+    D3       -0.88639  -0.00062   0.00002  -0.00006  -0.00004  -0.88643
+    D4       -2.98041  -0.00062   0.00002   0.00006   0.00008  -2.98033
+    D5       -0.89937   0.00013   0.00004   0.00013   0.00017  -0.89920
+    D6        1.19465   0.00013   0.00005   0.00000   0.00005   1.19470
+    D7       -0.88639  -0.00062   0.00002  -0.00006  -0.00004  -0.88643
+    D8        1.19465   0.00013   0.00005   0.00000   0.00005   1.19470
+    D9       -2.99451   0.00013   0.00005  -0.00012  -0.00007  -2.99458
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000048     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.000221     0.001800     YES
+ RMS     Displacement     0.000087     0.001200     YES
+ Predicted change in Energy=-2.076024D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0859         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0852         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0859         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0852         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2899         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9846         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.4222         -DE/DX =   -0.0002              !
+ ! A4    A(3,1,4)              107.1486         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              108.1407         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.6685         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2899         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9846         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.4222         -DE/DX =   -0.0002              !
+ ! A10   A(6,2,7)              107.1486         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              108.1407         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.6685         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             70.0003         -DE/DX =   -0.0014              !
+ ! D2    D(3,1,2,7)           -170.7649         -DE/DX =   -0.0006              !
+ ! D3    D(3,1,2,8)            -50.7863         -DE/DX =   -0.0006              !
+ ! D4    D(4,1,2,6)           -170.7649         -DE/DX =   -0.0006              !
+ ! D5    D(4,1,2,7)            -51.5302         -DE/DX =    0.0001              !
+ ! D6    D(4,1,2,8)             68.4485         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)            -50.7863         -DE/DX =   -0.0006              !
+ ! D8    D(5,1,2,7)             68.4485         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)           -171.5729         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01474005 RMS(Int)=  0.02532869
+ Iteration  2 RMS(Cart)=  0.00055115 RMS(Int)=  0.02532457
+ Iteration  3 RMS(Cart)=  0.00001244 RMS(Int)=  0.02532457
+ Iteration  4 RMS(Cart)=  0.00000037 RMS(Int)=  0.02532457
+ Iteration  1 RMS(Cart)=  0.00876781 RMS(Int)=  0.01492279
+ Iteration  2 RMS(Cart)=  0.00519707 RMS(Int)=  0.01662885
+ Iteration  3 RMS(Cart)=  0.00307158 RMS(Int)=  0.01893908
+ Iteration  4 RMS(Cart)=  0.00181207 RMS(Int)=  0.02060517
+ Iteration  5 RMS(Cart)=  0.00106784 RMS(Int)=  0.02166609
+ Iteration  6 RMS(Cart)=  0.00062886 RMS(Int)=  0.02231398
+ Iteration  7 RMS(Cart)=  0.00037019 RMS(Int)=  0.02270261
+ Iteration  8 RMS(Cart)=  0.00021787 RMS(Int)=  0.02293369
+ Iteration  9 RMS(Cart)=  0.00012821 RMS(Int)=  0.02307046
+ Iteration 10 RMS(Cart)=  0.00007544 RMS(Int)=  0.02315121
+ Iteration 11 RMS(Cart)=  0.00004439 RMS(Int)=  0.02319881
+ Iteration 12 RMS(Cart)=  0.00002611 RMS(Int)=  0.02322685
+ Iteration 13 RMS(Cart)=  0.00001536 RMS(Int)=  0.02324336
+ Iteration 14 RMS(Cart)=  0.00000904 RMS(Int)=  0.02325307
+ Iteration 15 RMS(Cart)=  0.00000532 RMS(Int)=  0.02325879
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.02326215
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02326413
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02326530
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02326598
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013940   -0.015138   -0.020471
+      2          6           0       -1.513940    0.015138   -0.020471
+      3          1           0        0.422663    0.626814   -0.795023
+      4          1           0        0.379860    0.429934    0.899949
+      5          1           0        0.421532   -1.018837   -0.084454
+      6          1           0       -1.922663   -0.626814   -0.795023
+      7          1           0       -1.879860   -0.429934    0.899949
+      8          1           0       -1.921532    1.018837   -0.084454
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528179   0.000000
+     3  H    1.085858   2.173593   0.000000
+     4  H    1.085891   2.146091   1.706905   0.000000
+     5  H    1.085190   2.195278   1.792506   1.752062   0.000000
+     6  H    2.173593   1.085858   2.659349   3.048157   2.480694
+     7  H    2.146091   1.085891   3.048157   2.417790   2.571431
+     8  H    2.195278   1.085190   2.480694   2.571431   3.105167
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706905   0.000000
+     8  H    1.792506   1.752062   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764090   -0.009098
+      2          6           0       -0.000000   -0.764090   -0.009098
+      3          1           0       -0.649923    1.160015   -0.783650
+      4          1           0       -0.452234    1.121120    0.911322
+      5          1           0        0.995427    1.191487   -0.073081
+      6          1           0        0.649923   -1.160015   -0.783650
+      7          1           0        0.452234   -1.121120    0.911322
+      8          1           0       -0.995427   -1.191487   -0.073081
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7250553          20.1790681          19.9123283
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748503831 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999965    0.000000    0.000000   -0.008369 Ang=  -0.96 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2263189235     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000477370    0.016788653    0.006791041
+      2        6          -0.000477370   -0.016788653    0.006791041
+      3        1           0.000629524   -0.007679419   -0.006240075
+      4        1           0.000840777   -0.002962115    0.003039287
+      5        1          -0.001449042    0.001495322   -0.003590253
+      6        1          -0.000629524    0.007679419   -0.006240075
+      7        1          -0.000840777    0.002962115    0.003039287
+      8        1           0.001449042   -0.001495322   -0.003590253
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016788653 RMS     0.006207906
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008692108 RMS     0.002986610
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01652   0.05358   0.06035   0.06081   0.15120
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18786   0.21475
+     Eigenvalues ---    0.34398   0.41168   0.46558   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.27168761D-03 EMin= 1.65166682D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04851430 RMS(Int)=  0.00189153
+ Iteration  2 RMS(Cart)=  0.00184575 RMS(Int)=  0.00041929
+ Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00041928
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041928
+ Iteration  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000031
+ ClnCor:  largest displacement from symmetrization is 4.38D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88784   0.00035   0.00000   0.00269   0.00269   2.89053
+    R2        2.05197   0.00015   0.00000  -0.00042  -0.00042   2.05156
+    R3        2.05204   0.00165   0.00000   0.00041   0.00041   2.05245
+    R4        2.05071  -0.00172   0.00000  -0.00083  -0.00083   2.04988
+    R5        2.05197   0.00015   0.00000  -0.00042  -0.00042   2.05156
+    R6        2.05204   0.00165   0.00000   0.00041   0.00041   2.05245
+    R7        2.05071  -0.00172   0.00000  -0.00083  -0.00083   2.04988
+    A1        1.94402   0.00125   0.00000   0.00306   0.00225   1.94627
+    A2        1.90582   0.00254   0.00000   0.02560   0.02534   1.93116
+    A3        1.97561  -0.00354   0.00000  -0.02427  -0.02458   1.95102
+    A4        1.80849   0.00340   0.00000   0.04582   0.04508   1.85357
+    A5        1.94267  -0.00314   0.00000  -0.04189  -0.04267   1.90000
+    A6        1.87811   0.00024   0.00000  -0.00039  -0.00017   1.87794
+    A7        1.94402   0.00125   0.00000   0.00306   0.00225   1.94627
+    A8        1.90582   0.00254   0.00000   0.02560   0.02534   1.93116
+    A9        1.97561  -0.00354   0.00000  -0.02427  -0.02458   1.95102
+   A10        1.80849   0.00340   0.00000   0.04582   0.04508   1.85357
+   A11        1.94267  -0.00314   0.00000  -0.04189  -0.04267   1.90000
+   A12        1.87811   0.00024   0.00000  -0.00039  -0.00017   1.87794
+    D1        1.39626  -0.00869   0.00000   0.00000   0.00001   1.39626
+    D2       -2.90015  -0.00241   0.00000   0.07196   0.07222  -2.82793
+    D3       -0.80848  -0.00264   0.00000   0.07352   0.07326  -0.73522
+    D4       -2.90015  -0.00241   0.00000   0.07196   0.07222  -2.82793
+    D5       -0.91338   0.00387   0.00000   0.14392   0.14443  -0.76895
+    D6        1.17829   0.00364   0.00000   0.14548   0.14547   1.32377
+    D7       -0.80848  -0.00264   0.00000   0.07352   0.07326  -0.73522
+    D8        1.17829   0.00364   0.00000   0.14548   0.14547   1.32377
+    D9       -3.01322   0.00342   0.00000   0.14704   0.14651  -2.86670
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003231     0.000450     NO
+ RMS     Force            0.001566     0.000300     NO
+ Maximum Displacement     0.115583     0.001800     NO
+ RMS     Displacement     0.048637     0.001200     NO
+ Predicted change in Energy=-1.268241D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014801   -0.000211   -0.007608
+      2          6           0       -1.514801    0.000211   -0.007608
+      3          1           0        0.413099    0.648899   -0.781317
+      4          1           0        0.397880    0.380887    0.934543
+      5          1           0        0.417111   -0.998100   -0.145618
+      6          1           0       -1.913099   -0.648899   -0.781317
+      7          1           0       -1.897880   -0.380887    0.934543
+      8          1           0       -1.917111    0.998100   -0.145618
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.529603   0.000000
+     3  H    1.085639   2.176286   0.000000
+     4  H    1.086110   2.165851   1.736733   0.000000
+     5  H    1.084750   2.178981   1.765428   1.751777   0.000000
+     6  H    2.176286   1.085639   2.663733   3.057002   2.440478
+     7  H    2.165851   1.086110   3.057002   2.418845   2.628095
+     8  H    2.178981   1.084750   2.440478   2.628095   3.071385
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736733   0.000000
+     8  H    1.765428   1.751777   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764801   -0.003381
+      2          6           0       -0.000000   -0.764801   -0.003381
+      3          1           0       -0.649220    1.162919   -0.777091
+      4          1           0       -0.381204    1.147775    0.938770
+      5          1           0        0.997778    1.167387   -0.141391
+      6          1           0        0.649220   -1.162919   -0.777091
+      7          1           0        0.381204   -1.147775    0.938770
+      8          1           0       -0.997778   -1.167387   -0.141391
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7356571          20.0542627          19.9632133
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3537636772 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999978   -0.000000   -0.000000    0.006643 Ang=   0.76 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276051703     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000326889    0.005225995    0.002803898
+      2        6          -0.000326889   -0.005225995    0.002803898
+      3        1          -0.000117983   -0.003207641   -0.002621202
+      4        1           0.000027319   -0.000508670    0.000328072
+      5        1          -0.000018817    0.000231689   -0.000510769
+      6        1           0.000117983    0.003207641   -0.002621202
+      7        1          -0.000027319    0.000508670    0.000328072
+      8        1           0.000018817   -0.000231689   -0.000510769
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005225995 RMS     0.002104268
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003318170 RMS     0.000996572
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.29D-03 DEPred=-1.27D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.41D-01 DXNew= 2.1585D+00 1.0219D+00
+ Trust test= 1.01D+00 RLast= 3.41D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01616   0.05618   0.05847   0.06044   0.15126
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18800   0.21524
+     Eigenvalues ---    0.34392   0.41169   0.46476   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478391000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.51283422D-06 EMin= 1.61627678D-02
+ Quartic linear search produced a step of  0.16019.
+ Iteration  1 RMS(Cart)=  0.00834642 RMS(Int)=  0.00009339
+ Iteration  2 RMS(Cart)=  0.00005254 RMS(Int)=  0.00007706
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007706
+ Iteration  1 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000145
+ ClnCor:  largest displacement from symmetrization is 1.03D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89053   0.00022   0.00043   0.00079   0.00122   2.89175
+    R2        2.05156  -0.00009  -0.00007  -0.00029  -0.00035   2.05120
+    R3        2.05245   0.00012   0.00007  -0.00034  -0.00027   2.05218
+    R4        2.04988  -0.00016  -0.00013   0.00017   0.00004   2.04992
+    R5        2.05156  -0.00009  -0.00007  -0.00029  -0.00035   2.05120
+    R6        2.05245   0.00012   0.00007  -0.00034  -0.00027   2.05218
+    R7        2.04988  -0.00016  -0.00013   0.00017   0.00004   2.04992
+    A1        1.94627  -0.00015   0.00036  -0.00202  -0.00181   1.94446
+    A2        1.93116   0.00065   0.00406  -0.00011   0.00390   1.93506
+    A3        1.95102  -0.00057  -0.00394   0.00156  -0.00244   1.94859
+    A4        1.85357   0.00134   0.00722   0.00118   0.00827   1.86184
+    A5        1.90000  -0.00117  -0.00684  -0.00054  -0.00752   1.89248
+    A6        1.87794  -0.00002  -0.00003  -0.00005  -0.00003   1.87791
+    A7        1.94627  -0.00015   0.00036  -0.00202  -0.00181   1.94446
+    A8        1.93116   0.00065   0.00406  -0.00011   0.00390   1.93506
+    A9        1.95102  -0.00057  -0.00394   0.00156  -0.00244   1.94859
+   A10        1.85357   0.00134   0.00722   0.00118   0.00827   1.86184
+   A11        1.90000  -0.00117  -0.00684  -0.00054  -0.00752   1.89248
+   A12        1.87794  -0.00002  -0.00003  -0.00005  -0.00003   1.87791
+    D1        1.39626  -0.00332   0.00000   0.00000   0.00000   1.39627
+    D2       -2.82793  -0.00132   0.01157   0.00012   0.01174  -2.81620
+    D3       -0.73522  -0.00129   0.01174   0.00103   0.01272  -0.72250
+    D4       -2.82793  -0.00132   0.01157   0.00012   0.01174  -2.81620
+    D5       -0.76895   0.00067   0.02314   0.00025   0.02347  -0.74547
+    D6        1.32377   0.00070   0.02330   0.00115   0.02445   1.34822
+    D7       -0.73522  -0.00129   0.01174   0.00103   0.01272  -0.72250
+    D8        1.32377   0.00070   0.02330   0.00115   0.02445   1.34822
+    D9       -2.86670   0.00073   0.02347   0.00206   0.02543  -2.84127
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000395     0.000450     YES
+ RMS     Force            0.000195     0.000300     YES
+ Maximum Displacement     0.019342     0.001800     NO
+ RMS     Displacement     0.008351     0.001200     NO
+ Predicted change in Energy=-2.619683D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015122    0.001613   -0.005019
+      2          6           0       -1.515122   -0.001613   -0.005019
+      3          1           0        0.409975    0.652018   -0.779144
+      4          1           0        0.401231    0.371951    0.940016
+      5          1           0        0.417358   -0.994470   -0.155853
+      6          1           0       -1.909975   -0.652018   -0.779144
+      7          1           0       -1.901231   -0.371951    0.940016
+      8          1           0       -1.917358    0.994470   -0.155853
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530248   0.000000
+     3  H    1.085451   2.175431   0.000000
+     4  H    1.085966   2.169113   1.741845   0.000000
+     5  H    1.084769   2.177842   1.760530   1.751655   0.000000
+     6  H    2.175431   1.085451   2.661329   3.057072   2.433565
+     7  H    2.169113   1.085966   3.057072   2.419652   2.638998
+     8  H    2.177842   1.084769   2.433565   2.638998   3.067047
+                    6          7          8
+     6  H    0.000000
+     7  H    1.741845   0.000000
+     8  H    1.760530   1.751655   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765124   -0.002231
+      2          6           0       -0.000000   -0.765124   -0.002231
+      3          1           0       -0.649571    1.161346   -0.776355
+      4          1           0       -0.369523    1.152012    0.942805
+      5          1           0        0.996928    1.165259   -0.153065
+      6          1           0        0.649571   -1.161346   -0.776355
+      7          1           0        0.369523   -1.152012    0.942805
+      8          1           0       -0.996928   -1.165259   -0.153065
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7393101          20.0273813          19.9679926
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3482858961 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000809 Ang=   0.09 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276316437     A.U. after    8 cycles
+            NFock=  8  Conv=0.57D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000019406    0.003655376    0.001988959
+      2        6          -0.000019406   -0.003655376    0.001988959
+      3        1           0.000008840   -0.002378917   -0.001994333
+      4        1           0.000014223   -0.000016591   -0.000012192
+      5        1           0.000005498   -0.000010801    0.000017566
+      6        1          -0.000008840    0.002378917   -0.001994333
+      7        1          -0.000014223    0.000016591   -0.000012192
+      8        1          -0.000005498    0.000010801    0.000017566
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003655376 RMS     0.001498774
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002439946 RMS     0.000719547
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.65D-05 DEPred=-2.62D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 5.74D-02 DXNew= 2.1585D+00 1.7217D-01
+ Trust test= 1.01D+00 RLast= 5.74D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01599   0.05659   0.05811   0.06038   0.15136
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18799   0.21532
+     Eigenvalues ---    0.34360   0.41171   0.46502   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478401000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.48168294D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99840    0.00160
+ Iteration  1 RMS(Cart)=  0.00008457 RMS(Int)=  0.00000036
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000036
+ Iteration  1 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000064
+ ClnCor:  largest displacement from symmetrization is 2.52D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89175   0.00005  -0.00000   0.00013   0.00013   2.89188
+    R2        2.05120   0.00000   0.00000  -0.00000  -0.00000   2.05120
+    R3        2.05218  -0.00001   0.00000  -0.00003  -0.00003   2.05215
+    R4        2.04992   0.00001  -0.00000   0.00002   0.00002   2.04993
+    R5        2.05120   0.00000   0.00000  -0.00000  -0.00000   2.05120
+    R6        2.05218  -0.00001   0.00000  -0.00003  -0.00003   2.05215
+    R7        2.04992   0.00001  -0.00000   0.00002   0.00002   2.04993
+    A1        1.94446  -0.00000   0.00000   0.00004   0.00004   1.94451
+    A2        1.93506   0.00046  -0.00001   0.00009   0.00008   1.93514
+    A3        1.94859  -0.00044   0.00000  -0.00003  -0.00003   1.94856
+    A4        1.86184   0.00082  -0.00001   0.00000  -0.00001   1.86183
+    A5        1.89248  -0.00080   0.00001   0.00006   0.00007   1.89255
+    A6        1.87791  -0.00001   0.00000  -0.00017  -0.00017   1.87774
+    A7        1.94446  -0.00000   0.00000   0.00004   0.00004   1.94451
+    A8        1.93506   0.00046  -0.00001   0.00009   0.00008   1.93514
+    A9        1.94859  -0.00044   0.00000  -0.00003  -0.00003   1.94856
+   A10        1.86184   0.00082  -0.00001   0.00000  -0.00001   1.86183
+   A11        1.89248  -0.00080   0.00001   0.00006   0.00007   1.89255
+   A12        1.87791  -0.00001   0.00000  -0.00017  -0.00017   1.87774
+    D1        1.39627  -0.00244  -0.00000   0.00000  -0.00000   1.39627
+    D2       -2.81620  -0.00111  -0.00002   0.00009   0.00007  -2.81613
+    D3       -0.72250  -0.00110  -0.00002  -0.00009  -0.00011  -0.72261
+    D4       -2.81620  -0.00111  -0.00002   0.00009   0.00007  -2.81613
+    D5       -0.74547   0.00023  -0.00004   0.00018   0.00014  -0.74533
+    D6        1.34822   0.00023  -0.00004   0.00000  -0.00003   1.34818
+    D7       -0.72250  -0.00110  -0.00002  -0.00009  -0.00011  -0.72261
+    D8        1.34822   0.00023  -0.00004   0.00000  -0.00003   1.34818
+    D9       -2.84127   0.00023  -0.00004  -0.00017  -0.00021  -2.84148
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000051     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000187     0.001800     YES
+ RMS     Displacement     0.000085     0.001200     YES
+ Predicted change in Energy=-3.209818D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5302         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0848         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0848         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.4094         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.8708         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.6457         -DE/DX =   -0.0004              !
+ ! A4    A(3,1,4)              106.6756         -DE/DX =    0.0008              !
+ ! A5    A(3,1,5)              108.431          -DE/DX =   -0.0008              !
+ ! A6    A(4,1,5)              107.5962         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4094         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.8708         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.6457         -DE/DX =   -0.0004              !
+ ! A10   A(6,2,7)              106.6756         -DE/DX =    0.0008              !
+ ! A11   A(6,2,8)              108.431          -DE/DX =   -0.0008              !
+ ! A12   A(7,2,8)              107.5962         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             80.0003         -DE/DX =   -0.0024              !
+ ! D2    D(3,1,2,7)           -161.3561         -DE/DX =   -0.0011              !
+ ! D3    D(3,1,2,8)            -41.3963         -DE/DX =   -0.0011              !
+ ! D4    D(4,1,2,6)           -161.3561         -DE/DX =   -0.0011              !
+ ! D5    D(4,1,2,7)            -42.7125         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)             77.2473         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)            -41.3963         -DE/DX =   -0.0011              !
+ ! D8    D(5,1,2,7)             77.2473         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)           -162.793          -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01504278 RMS(Int)=  0.02531617
+ Iteration  2 RMS(Cart)=  0.00053086 RMS(Int)=  0.02531211
+ Iteration  3 RMS(Cart)=  0.00001253 RMS(Int)=  0.02531211
+ Iteration  4 RMS(Cart)=  0.00000035 RMS(Int)=  0.02531211
+ Iteration  1 RMS(Cart)=  0.00893780 RMS(Int)=  0.01489963
+ Iteration  2 RMS(Cart)=  0.00529108 RMS(Int)=  0.01660354
+ Iteration  3 RMS(Cart)=  0.00312308 RMS(Int)=  0.01890813
+ Iteration  4 RMS(Cart)=  0.00184007 RMS(Int)=  0.02056791
+ Iteration  5 RMS(Cart)=  0.00108295 RMS(Int)=  0.02162342
+ Iteration  6 RMS(Cart)=  0.00063695 RMS(Int)=  0.02226717
+ Iteration  7 RMS(Cart)=  0.00037448 RMS(Int)=  0.02265282
+ Iteration  8 RMS(Cart)=  0.00022012 RMS(Int)=  0.02288184
+ Iteration  9 RMS(Cart)=  0.00012937 RMS(Int)=  0.02301722
+ Iteration 10 RMS(Cart)=  0.00007603 RMS(Int)=  0.02309704
+ Iteration 11 RMS(Cart)=  0.00004468 RMS(Int)=  0.02314404
+ Iteration 12 RMS(Cart)=  0.00002625 RMS(Int)=  0.02317168
+ Iteration 13 RMS(Cart)=  0.00001543 RMS(Int)=  0.02318794
+ Iteration 14 RMS(Cart)=  0.00000906 RMS(Int)=  0.02319750
+ Iteration 15 RMS(Cart)=  0.00000533 RMS(Int)=  0.02320311
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.02320641
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02320835
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02320949
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02321016
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015012   -0.015875   -0.024905
+      2          6           0       -1.515012    0.015875   -0.024905
+      3          1           0        0.427993    0.689929   -0.739128
+      4          1           0        0.377781    0.357018    0.928351
+      5          1           0        0.425510   -1.010268   -0.164318
+      6          1           0       -1.927993   -0.689929   -0.739128
+      7          1           0       -1.877781   -0.357018    0.928351
+      8          1           0       -1.925510    1.010268   -0.164318
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530352   0.000000
+     3  H    1.085738   2.177092   0.000000
+     4  H    1.085978   2.146565   1.701129   0.000000
+     5  H    1.084786   2.199552   1.794737   1.750907   0.000000
+     6  H    2.177092   1.085738   2.730326   3.032026   2.443768
+     7  H    2.146565   1.085978   3.032026   2.365884   2.631693
+     8  H    2.199552   1.084786   2.443768   2.631693   3.099977
+                    6          7          8
+     6  H    0.000000
+     7  H    1.701129   0.000000
+     8  H    1.794737   1.750907   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765176   -0.011069
+      2          6           0       -0.000000   -0.765176   -0.011069
+      3          1           0       -0.714220    1.163426   -0.725292
+      4          1           0       -0.380339    1.120131    0.942188
+      5          1           0        0.985662    1.196217   -0.150482
+      6          1           0        0.714220   -1.163426   -0.725292
+      7          1           0        0.380339   -1.120131    0.942188
+      8          1           0       -0.985662   -1.196217   -0.150482
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8506150          20.1406981          19.8409546
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3490874117 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.23D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999970    0.000000   -0.000000   -0.007769 Ang=  -0.89 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2250512469     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000627087    0.017272891    0.008536196
+      2        6          -0.000627087   -0.017272891    0.008536196
+      3        1           0.000643973   -0.008052880   -0.007791423
+      4        1           0.000838680   -0.003273929    0.002784083
+      5        1          -0.001345530    0.001750440   -0.003528856
+      6        1          -0.000643973    0.008052880   -0.007791423
+      7        1          -0.000838680    0.003273929    0.002784083
+      8        1           0.001345530   -0.001750440   -0.003528856
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017272891 RMS     0.006671350
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009722461 RMS     0.003249557
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01591   0.05306   0.06028   0.06096   0.15126
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18830   0.21505
+     Eigenvalues ---    0.34354   0.41171   0.46502   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478401000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.39639646D-03 EMin= 1.59144950D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05095212 RMS(Int)=  0.00208094
+ Iteration  2 RMS(Cart)=  0.00202059 RMS(Int)=  0.00045218
+ Iteration  3 RMS(Cart)=  0.00000284 RMS(Int)=  0.00045218
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045218
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000038
+ ClnCor:  largest displacement from symmetrization is 8.33D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89195   0.00060   0.00000   0.00488   0.00488   2.89683
+    R2        2.05175   0.00014   0.00000  -0.00069  -0.00069   2.05106
+    R3        2.05220   0.00160   0.00000   0.00027   0.00027   2.05247
+    R4        2.04995  -0.00166   0.00000  -0.00091  -0.00091   2.04904
+    R5        2.05175   0.00014   0.00000  -0.00069  -0.00069   2.05106
+    R6        2.05220   0.00160   0.00000   0.00027   0.00027   2.05247
+    R7        2.04995  -0.00166   0.00000  -0.00091  -0.00091   2.04904
+    A1        1.94636   0.00125   0.00000   0.00308   0.00220   1.94856
+    A2        1.90377   0.00275   0.00000   0.02737   0.02709   1.93086
+    A3        1.97942  -0.00361   0.00000  -0.02395  -0.02430   1.95512
+    A4        1.79995   0.00379   0.00000   0.04746   0.04666   1.84661
+    A5        1.94703  -0.00349   0.00000  -0.04393  -0.04478   1.90225
+    A6        1.87670   0.00019   0.00000  -0.00109  -0.00085   1.87586
+    A7        1.94636   0.00125   0.00000   0.00308   0.00220   1.94856
+    A8        1.90377   0.00275   0.00000   0.02737   0.02709   1.93086
+    A9        1.97942  -0.00361   0.00000  -0.02395  -0.02430   1.95512
+   A10        1.79995   0.00379   0.00000   0.04746   0.04666   1.84661
+   A11        1.94703  -0.00349   0.00000  -0.04393  -0.04478   1.90225
+   A12        1.87670   0.00019   0.00000  -0.00109  -0.00085   1.87586
+    D1        1.57079  -0.00972   0.00000   0.00000   0.00000   1.57079
+    D2       -2.73583  -0.00288   0.00000   0.07471   0.07499  -2.66084
+    D3       -0.64489  -0.00306   0.00000   0.07693   0.07665  -0.56824
+    D4       -2.73583  -0.00288   0.00000   0.07471   0.07499  -2.66084
+    D5       -0.75927   0.00396   0.00000   0.14943   0.14998  -0.60929
+    D6        1.33167   0.00378   0.00000   0.15164   0.15164   1.48331
+    D7       -0.64489  -0.00306   0.00000   0.07693   0.07665  -0.56824
+    D8        1.33167   0.00378   0.00000   0.15164   0.15164   1.48331
+    D9       -2.86058   0.00360   0.00000   0.15386   0.15330  -2.70727
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003267     0.000450     NO
+ RMS     Force            0.001569     0.000300     NO
+ Maximum Displacement     0.117529     0.001800     NO
+ RMS     Displacement     0.051092     0.001200     NO
+ Predicted change in Energy=-1.349802D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016466   -0.001519   -0.009932
+      2          6           0       -1.516466    0.001519   -0.009932
+      3          1           0        0.418212    0.711048   -0.723295
+      4          1           0        0.399742    0.302617    0.959739
+      5          1           0        0.421063   -0.983918   -0.226512
+      6          1           0       -1.918212   -0.711048   -0.723295
+      7          1           0       -1.899742   -0.302617    0.959739
+      8          1           0       -1.921063    0.983918   -0.226512
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.532934   0.000000
+     3  H    1.085375   2.180664   0.000000
+     4  H    1.086123   2.168588   1.731982   0.000000
+     5  H    1.084303   2.184493   1.766270   1.750091   0.000000
+     6  H    2.180664   1.085375   2.735184   3.038591   2.406961
+     7  H    2.168588   1.086123   3.038591   2.377800   2.693975
+     8  H    2.184493   1.084303   2.406961   2.693975   3.059074
+                    6          7          8
+     6  H    0.000000
+     7  H    1.731982   0.000000
+     8  H    1.766270   1.750091   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766467   -0.004414
+      2          6           0       -0.000000   -0.766467   -0.004414
+      3          1           0       -0.713362    1.166800   -0.717777
+      4          1           0       -0.304895    1.149140    0.965257
+      5          1           0        0.981595    1.173011   -0.220994
+      6          1           0        0.713362   -1.166800   -0.717777
+      7          1           0        0.304895   -1.149140    0.965257
+      8          1           0       -0.981595   -1.173011   -0.220994
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9043926          19.9800690          19.8703046
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3130801538 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999980    0.000000   -0.000000    0.006384 Ang=   0.73 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264298774     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000243223    0.005922588    0.003868823
+      2        6          -0.000243223   -0.005922588    0.003868823
+      3        1          -0.000140982   -0.003543629   -0.003552537
+      4        1          -0.000023587   -0.000627301    0.000276413
+      5        1          -0.000045846    0.000221030   -0.000592699
+      6        1           0.000140982    0.003543629   -0.003552537
+      7        1           0.000023587    0.000627301    0.000276413
+      8        1           0.000045846   -0.000221030   -0.000592699
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005922588 RMS     0.002519497
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004027096 RMS     0.001204485
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.38D-03 DEPred=-1.35D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.55D-01 DXNew= 2.1585D+00 1.0651D+00
+ Trust test= 1.02D+00 RLast= 3.55D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01539   0.05572   0.05849   0.06029   0.15136
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18837   0.21550
+     Eigenvalues ---    0.34360   0.41174   0.46464   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478411000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.29271424D-06 EMin= 1.53858267D-02
+ Quartic linear search produced a step of  0.18935.
+ Iteration  1 RMS(Cart)=  0.01025051 RMS(Int)=  0.00012914
+ Iteration  2 RMS(Cart)=  0.00007933 RMS(Int)=  0.00010106
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010106
+ Iteration  1 RMS(Cart)=  0.00000092 RMS(Int)=  0.00000151
+ ClnCor:  largest displacement from symmetrization is 2.40D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89683   0.00003   0.00092   0.00011   0.00103   2.89786
+    R2        2.05106  -0.00004  -0.00013  -0.00016  -0.00029   2.05077
+    R3        2.05247   0.00006   0.00005  -0.00054  -0.00049   2.05199
+    R4        2.04904  -0.00010  -0.00017   0.00041   0.00023   2.04927
+    R5        2.05106  -0.00004  -0.00013  -0.00016  -0.00029   2.05077
+    R6        2.05247   0.00006   0.00005  -0.00054  -0.00049   2.05199
+    R7        2.04904  -0.00010  -0.00017   0.00041   0.00023   2.04927
+    A1        1.94856  -0.00019   0.00042  -0.00238  -0.00216   1.94640
+    A2        1.93086   0.00076   0.00513  -0.00028   0.00479   1.93565
+    A3        1.95512  -0.00076  -0.00460   0.00138  -0.00331   1.95182
+    A4        1.84661   0.00164   0.00883   0.00147   0.01013   1.85674
+    A5        1.90225  -0.00135  -0.00848  -0.00032  -0.00900   1.89326
+    A6        1.87586   0.00002  -0.00016   0.00022   0.00011   1.87597
+    A7        1.94856  -0.00019   0.00042  -0.00238  -0.00216   1.94640
+    A8        1.93086   0.00076   0.00513  -0.00028   0.00479   1.93565
+    A9        1.95512  -0.00076  -0.00460   0.00138  -0.00331   1.95182
+   A10        1.84661   0.00164   0.00883   0.00147   0.01013   1.85674
+   A11        1.90225  -0.00135  -0.00848  -0.00032  -0.00900   1.89326
+   A12        1.87586   0.00002  -0.00016   0.00022   0.00011   1.87597
+    D1        1.57079  -0.00403   0.00000   0.00000   0.00001   1.57080
+    D2       -2.66084  -0.00162   0.01420   0.00015   0.01441  -2.64643
+    D3       -0.56824  -0.00158   0.01451   0.00116   0.01561  -0.55262
+    D4       -2.66084  -0.00162   0.01420   0.00015   0.01441  -2.64643
+    D5       -0.60929   0.00080   0.02840   0.00030   0.02881  -0.58047
+    D6        1.48331   0.00084   0.02871   0.00131   0.03002   1.51333
+    D7       -0.56824  -0.00158   0.01451   0.00116   0.01561  -0.55262
+    D8        1.48331   0.00084   0.02871   0.00131   0.03002   1.51333
+    D9       -2.70727   0.00088   0.02903   0.00232   0.03122  -2.67605
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000458     0.000450     NO
+ RMS     Force            0.000215     0.000300     YES
+ Maximum Displacement     0.022996     0.001800     NO
+ RMS     Displacement     0.010257     0.001200     NO
+ Predicted change in Energy=-3.676522D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016740    0.000559   -0.006471
+      2          6           0       -1.516740   -0.000559   -0.006471
+      3          1           0        0.414316    0.714724   -0.720342
+      4          1           0        0.403974    0.291138    0.965494
+      5          1           0        0.420717   -0.978657   -0.238681
+      6          1           0       -1.914316   -0.714724   -0.720342
+      7          1           0       -1.903974   -0.291138    0.965494
+      8          1           0       -1.920717    0.978657   -0.238681
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533481   0.000000
+     3  H    1.085223   2.179499   0.000000
+     4  H    1.085864   2.172313   1.738267   0.000000
+     5  H    1.084427   2.182737   1.760561   1.750056   0.000000
+     6  H    2.179499   1.085223   2.732370   3.037806   2.398758
+     7  H    2.172313   1.085864   3.037806   2.380266   2.706826
+     8  H    2.182737   1.084427   2.398758   2.706826   3.051786
+                    6          7          8
+     6  H    0.000000
+     7  H    1.738267   0.000000
+     8  H    1.760561   1.750056   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766740   -0.002876
+      2          6           0       -0.000000   -0.766740   -0.002876
+      3          1           0       -0.713875    1.164836   -0.716747
+      4          1           0       -0.290297    1.154186    0.969089
+      5          1           0        0.979510    1.170004   -0.235086
+      6          1           0        0.713875   -1.164836   -0.716747
+      7          1           0        0.290297   -1.154186    0.969089
+      8          1           0       -0.979510   -1.170004   -0.235086
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8973039          19.9527557          19.8814293
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3089226287 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000920 Ang=   0.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264671464     A.U. after    8 cycles
+            NFock=  8  Conv=0.71D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000025456    0.004068341    0.002651814
+      2        6          -0.000025456   -0.004068341    0.002651814
+      3        1           0.000015271   -0.002627179   -0.002635417
+      4        1          -0.000001346   -0.000021008   -0.000033351
+      5        1           0.000004198   -0.000025474    0.000016955
+      6        1          -0.000015271    0.002627179   -0.002635417
+      7        1           0.000001346    0.000021008   -0.000033351
+      8        1          -0.000004198    0.000025474    0.000016955
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004068341 RMS     0.001766220
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002924539 RMS     0.000861847
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.73D-05 DEPred=-3.68D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 7.04D-02 DXNew= 2.1585D+00 2.1119D-01
+ Trust test= 1.01D+00 RLast= 7.04D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01515   0.05624   0.05806   0.06023   0.15147
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18844   0.21555
+     Eigenvalues ---    0.34367   0.41175   0.46505   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478421000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.00951938D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99498    0.00502
+ Iteration  1 RMS(Cart)=  0.00010842 RMS(Int)=  0.00000045
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000045
+ Iteration  1 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000063
+ ClnCor:  largest displacement from symmetrization is 1.77D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89786   0.00004  -0.00001   0.00012   0.00012   2.89797
+    R2        2.05077   0.00001   0.00000   0.00002   0.00002   2.05079
+    R3        2.05199  -0.00004   0.00000  -0.00008  -0.00008   2.05191
+    R4        2.04927   0.00002  -0.00000   0.00004   0.00004   2.04931
+    R5        2.05077   0.00001   0.00000   0.00002   0.00002   2.05079
+    R6        2.05199  -0.00004   0.00000  -0.00008  -0.00008   2.05191
+    R7        2.04927   0.00002  -0.00000   0.00004   0.00004   2.04931
+    A1        1.94640   0.00001   0.00001   0.00012   0.00013   1.94653
+    A2        1.93565   0.00054  -0.00002   0.00002  -0.00000   1.93564
+    A3        1.95182  -0.00053   0.00002  -0.00009  -0.00007   1.95175
+    A4        1.85674   0.00099  -0.00005   0.00003  -0.00002   1.85672
+    A5        1.89326  -0.00095   0.00005   0.00008   0.00012   1.89338
+    A6        1.87597  -0.00001  -0.00000  -0.00016  -0.00016   1.87581
+    A7        1.94640   0.00001   0.00001   0.00012   0.00013   1.94653
+    A8        1.93565   0.00054  -0.00002   0.00002  -0.00000   1.93564
+    A9        1.95182  -0.00053   0.00002  -0.00009  -0.00007   1.95175
+   A10        1.85674   0.00099  -0.00005   0.00003  -0.00002   1.85672
+   A11        1.89326  -0.00095   0.00005   0.00008   0.00012   1.89338
+   A12        1.87597  -0.00001  -0.00000  -0.00016  -0.00016   1.87581
+    D1        1.57080  -0.00292  -0.00000   0.00000  -0.00000   1.57080
+    D2       -2.64643  -0.00132  -0.00007   0.00013   0.00006  -2.64637
+    D3       -0.55262  -0.00132  -0.00008  -0.00012  -0.00020  -0.55283
+    D4       -2.64643  -0.00132  -0.00007   0.00013   0.00006  -2.64637
+    D5       -0.58047   0.00027  -0.00014   0.00026   0.00011  -0.58036
+    D6        1.51333   0.00028  -0.00015   0.00001  -0.00014   1.51319
+    D7       -0.55262  -0.00132  -0.00008  -0.00012  -0.00020  -0.55283
+    D8        1.51333   0.00028  -0.00015   0.00001  -0.00014   1.51319
+    D9       -2.67605   0.00028  -0.00016  -0.00024  -0.00040  -2.67645
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000045     0.000450     YES
+ RMS     Force            0.000018     0.000300     YES
+ Maximum Displacement     0.000257     0.001800     YES
+ RMS     Displacement     0.000108     0.001200     YES
+ Predicted change in Energy=-4.485640D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0852         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0859         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0844         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0852         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0859         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0844         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5204         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9043         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.8308         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3832         -DE/DX =    0.001               !
+ ! A5    A(3,1,5)              108.4756         -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.4853         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5204         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9043         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.8308         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3832         -DE/DX =    0.001               !
+ ! A11   A(6,2,8)              108.4756         -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.4853         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             90.0004         -DE/DX =   -0.0029              !
+ ! D2    D(3,1,2,7)           -151.6291         -DE/DX =   -0.0013              !
+ ! D3    D(3,1,2,8)            -31.6631         -DE/DX =   -0.0013              !
+ ! D4    D(4,1,2,6)           -151.6291         -DE/DX =   -0.0013              !
+ ! D5    D(4,1,2,7)            -33.2586         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)             86.7074         -DE/DX =    0.0003              !
+ ! D7    D(5,1,2,6)            -31.6631         -DE/DX =   -0.0013              !
+ ! D8    D(5,1,2,7)             86.7074         -DE/DX =    0.0003              !
+ ! D9    D(5,1,2,8)           -153.3265         -DE/DX =    0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01535039 RMS(Int)=  0.02530286
+ Iteration  2 RMS(Cart)=  0.00050994 RMS(Int)=  0.02529884
+ Iteration  3 RMS(Cart)=  0.00001256 RMS(Int)=  0.02529884
+ Iteration  4 RMS(Cart)=  0.00000033 RMS(Int)=  0.02529884
+ Iteration  1 RMS(Cart)=  0.00910620 RMS(Int)=  0.01487572
+ Iteration  2 RMS(Cart)=  0.00538272 RMS(Int)=  0.01657755
+ Iteration  3 RMS(Cart)=  0.00317279 RMS(Int)=  0.01887643
+ Iteration  4 RMS(Cart)=  0.00186693 RMS(Int)=  0.02052992
+ Iteration  5 RMS(Cart)=  0.00109740 RMS(Int)=  0.02158013
+ Iteration  6 RMS(Cart)=  0.00064467 RMS(Int)=  0.02221986
+ Iteration  7 RMS(Cart)=  0.00037857 RMS(Int)=  0.02260264
+ Iteration  8 RMS(Cart)=  0.00022226 RMS(Int)=  0.02282969
+ Iteration  9 RMS(Cart)=  0.00013048 RMS(Int)=  0.02296374
+ Iteration 10 RMS(Cart)=  0.00007659 RMS(Int)=  0.02304269
+ Iteration 11 RMS(Cart)=  0.00004495 RMS(Int)=  0.02308912
+ Iteration 12 RMS(Cart)=  0.00002639 RMS(Int)=  0.02311641
+ Iteration 13 RMS(Cart)=  0.00001549 RMS(Int)=  0.02313243
+ Iteration 14 RMS(Cart)=  0.00000909 RMS(Int)=  0.02314184
+ Iteration 15 RMS(Cart)=  0.00000534 RMS(Int)=  0.02314736
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.02315060
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02315251
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02315362
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02315428
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016630   -0.015465   -0.028204
+      2          6           0       -1.516630    0.015465   -0.028204
+      3          1           0        0.432447    0.749257   -0.676791
+      4          1           0        0.378024    0.277701    0.952882
+      5          1           0        0.431039   -0.993247   -0.247887
+      6          1           0       -1.932447   -0.749257   -0.676791
+      7          1           0       -1.878024   -0.277701    0.952882
+      8          1           0       -1.931039    0.993247   -0.247887
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533572   0.000000
+     3  H    1.085527   2.181288   0.000000
+     4  H    1.085855   2.149654   1.697399   0.000000
+     5  H    1.084460   2.204354   1.794515   1.749275   0.000000
+     6  H    2.181288   1.085527   2.799691   3.008114   2.414447
+     7  H    2.149654   1.085855   3.008114   2.323407   2.699189
+     8  H    2.204354   1.084460   2.414447   2.699189   3.086352
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697399   0.000000
+     8  H    1.794515   1.749275   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.766725   -0.009683   -0.012535
+      2          6           0       -0.766725    0.009683   -0.012535
+      3          1           0        1.176763    0.758153   -0.661123
+      4          1           0        1.125898    0.286200    0.968551
+      5          1           0        1.188495   -0.984313   -0.232218
+      6          1           0       -1.176763   -0.758153   -0.661123
+      7          1           0       -1.125898   -0.286200    0.968551
+      8          1           0       -1.188495    0.984313   -0.232218
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0150534          20.0656240          19.7559133
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3103855188 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.21D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.707665   -0.000000    0.000000    0.706548 Ang=  89.91 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656839.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2236945562     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000664470    0.016515694    0.009915930
+      2        6          -0.000664474   -0.016515704    0.009915930
+      3        1           0.000608674   -0.007691388   -0.008890654
+      4        1           0.000831998   -0.003594534    0.002458427
+      5        1          -0.001235558    0.002025324   -0.003483704
+      6        1          -0.000608670    0.007691398   -0.008890645
+      7        1          -0.000832000    0.003594536    0.002458421
+      8        1           0.001235558   -0.002025326   -0.003483704
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016515704 RMS     0.006754805
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.010163296 RMS     0.003359710
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01508   0.05269   0.06012   0.06091   0.15134
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18873   0.21526
+     Eigenvalues ---    0.34358   0.41175   0.46505   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478421000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.58443536D-03 EMin= 1.50793627D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05440699 RMS(Int)=  0.00237291
+ Iteration  2 RMS(Cart)=  0.00228513 RMS(Int)=  0.00050456
+ Iteration  3 RMS(Cart)=  0.00000350 RMS(Int)=  0.00050455
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050455
+ Iteration  1 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000182
+ Iteration  2 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000203
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89803   0.00072   0.00000   0.00614   0.00614   2.90417
+    R2        2.05135   0.00013   0.00000  -0.00073  -0.00073   2.05062
+    R3        2.05197   0.00153   0.00000  -0.00034  -0.00034   2.05163
+    R4        2.04933  -0.00159   0.00000  -0.00067  -0.00067   2.04866
+    R5        2.05135   0.00013   0.00000  -0.00073  -0.00073   2.05062
+    R6        2.05197   0.00153   0.00000  -0.00034  -0.00034   2.05163
+    R7        2.04933  -0.00159   0.00000  -0.00067  -0.00067   2.04866
+    A1        1.94848   0.00113   0.00000   0.00265   0.00166   1.95014
+    A2        1.90425   0.00287   0.00000   0.02928   0.02897   1.93321
+    A3        1.98258  -0.00356   0.00000  -0.02431  -0.02470   1.95787
+    A4        1.79482   0.00399   0.00000   0.05022   0.04934   1.84416
+    A5        1.94739  -0.00363   0.00000  -0.04675  -0.04771   1.89968
+    A6        1.87473   0.00014   0.00000  -0.00130  -0.00103   1.87369
+    A7        1.94848   0.00113   0.00000   0.00265   0.00166   1.95014
+    A8        1.90425   0.00287   0.00000   0.02928   0.02897   1.93321
+    A9        1.98258  -0.00356   0.00000  -0.02431  -0.02470   1.95787
+   A10        1.79482   0.00399   0.00000   0.05022   0.04934   1.84416
+   A11        1.94739  -0.00363   0.00000  -0.04675  -0.04771   1.89968
+   A12        1.87473   0.00014   0.00000  -0.00130  -0.00103   1.87369
+    D1        1.74533  -0.01016   0.00000   0.00000   0.00001   1.74533
+    D2       -2.56605  -0.00308   0.00000   0.07891   0.07922  -2.48683
+    D3       -0.47524  -0.00320   0.00000   0.08203   0.08172  -0.39352
+    D4       -2.56605  -0.00308   0.00000   0.07891   0.07922  -2.48683
+    D5       -0.59425   0.00401   0.00000   0.15782   0.15843  -0.43581
+    D6        1.49657   0.00389   0.00000   0.16094   0.16093   1.65749
+    D7       -0.47524  -0.00320   0.00000   0.08203   0.08172  -0.39352
+    D8        1.49657   0.00389   0.00000   0.16094   0.16093   1.65749
+    D9       -2.69581   0.00377   0.00000   0.16405   0.16343  -2.53238
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003286     0.000450     NO
+ RMS     Force            0.001563     0.000300     NO
+ Maximum Displacement     0.120440     0.001800     NO
+ RMS     Displacement     0.054563     0.001200     NO
+ Predicted change in Energy=-1.476282D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018408   -0.001734   -0.010534
+      2          6           0       -1.518408    0.001734   -0.010534
+      3          1           0        0.421992    0.769526   -0.658458
+      4          1           0        0.403813    0.216860    0.980612
+      5          1           0        0.425476   -0.960340   -0.311621
+      6          1           0       -1.921992   -0.769526   -0.658458
+      7          1           0       -1.903813   -0.216860    0.980612
+      8          1           0       -1.925476    0.960340   -0.311621
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.536820   0.000000
+     3  H    1.085139   2.185055   0.000000
+     4  H    1.085675   2.173381   1.729832   0.000000
+     5  H    1.084105   2.189732   1.764298   1.748180   0.000000
+     6  H    2.185055   1.085139   2.804094   3.011457   2.380612
+     7  H    2.173381   1.085675   3.011457   2.348031   2.765541
+     8  H    2.189732   1.084105   2.380612   2.765541   3.035785
+                    6          7          8
+     6  H    0.000000
+     7  H    1.729832   0.000000
+     8  H    1.764298   1.748180   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768410   -0.004682
+      2          6           0       -0.000000   -0.768410   -0.004682
+      3          1           0       -0.772169    1.170253   -0.652605
+      4          1           0       -0.219462    1.153321    0.986464
+      5          1           0        0.957686    1.177640   -0.305768
+      6          1           0        0.772169   -1.170253   -0.652605
+      7          1           0        0.219462   -1.153321    0.986464
+      8          1           0       -0.957686   -1.177640   -0.305768
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0929246          19.8836896          19.7758320
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2664680762 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=   -0.706951   -0.000000    0.000000    0.707262 Ang= 269.97 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252057072     A.U. after    9 cycles
+            NFock=  9  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000080040    0.005422349    0.004099979
+      2        6          -0.000080040   -0.005422349    0.004099979
+      3        1          -0.000186317   -0.003164701   -0.003816788
+      4        1          -0.000020831   -0.000724895    0.000365577
+      5        1          -0.000110914    0.000286951   -0.000648768
+      6        1           0.000186317    0.003164701   -0.003816788
+      7        1           0.000020831    0.000724895    0.000365577
+      8        1           0.000110914   -0.000286951   -0.000648768
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005422349 RMS     0.002449679
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004003496 RMS     0.001205389
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.51D-03 DEPred=-1.48D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.77D-01 DXNew= 2.1585D+00 1.1300D+00
+ Trust test= 1.02D+00 RLast= 3.77D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01453   0.05548   0.05828   0.06006   0.15146
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18873   0.21564
+     Eigenvalues ---    0.34395   0.41178   0.46432   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.19394553D-06 EMin= 1.45295913D-02
+ Quartic linear search produced a step of  0.21772.
+ Iteration  1 RMS(Cart)=  0.01240042 RMS(Int)=  0.00017788
+ Iteration  2 RMS(Cart)=  0.00011593 RMS(Int)=  0.00013310
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013310
+ Iteration  1 RMS(Cart)=  0.00000237 RMS(Int)=  0.00000382
+ Iteration  2 RMS(Cart)=  0.00000139 RMS(Int)=  0.00000426
+ Iteration  3 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000485
+ ClnCor:  largest displacement from symmetrization is 1.60D-09 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90417  -0.00024   0.00134  -0.00086   0.00048   2.90465
+    R2        2.05062  -0.00004  -0.00016  -0.00012  -0.00028   2.05033
+    R3        2.05163   0.00018  -0.00007  -0.00027  -0.00034   2.05128
+    R4        2.04866  -0.00012  -0.00015   0.00046   0.00031   2.04897
+    R5        2.05062  -0.00004  -0.00016  -0.00012  -0.00028   2.05033
+    R6        2.05163   0.00018  -0.00007  -0.00027  -0.00034   2.05128
+    R7        2.04866  -0.00012  -0.00015   0.00046   0.00031   2.04897
+    A1        1.95014  -0.00023   0.00036  -0.00256  -0.00246   1.94769
+    A2        1.93321   0.00073   0.00631  -0.00059   0.00564   1.93886
+    A3        1.95787  -0.00084  -0.00538   0.00103  -0.00446   1.95341
+    A4        1.84416   0.00169   0.01074   0.00180   0.01233   1.85648
+    A5        1.89968  -0.00129  -0.01039   0.00011  -0.01055   1.88913
+    A6        1.87369   0.00007  -0.00023   0.00036   0.00020   1.87389
+    A7        1.95014  -0.00023   0.00036  -0.00256  -0.00246   1.94769
+    A8        1.93321   0.00073   0.00631  -0.00059   0.00564   1.93886
+    A9        1.95787  -0.00084  -0.00538   0.00103  -0.00446   1.95341
+   A10        1.84416   0.00169   0.01074   0.00180   0.01233   1.85648
+   A11        1.89968  -0.00129  -0.01039   0.00011  -0.01055   1.88913
+   A12        1.87369   0.00007  -0.00023   0.00036   0.00020   1.87389
+    D1        1.74533  -0.00400   0.00000   0.00000   0.00000   1.74533
+    D2       -2.48683  -0.00156   0.01725   0.00025   0.01757  -2.46926
+    D3       -0.39352  -0.00154   0.01779   0.00099   0.01870  -0.37483
+    D4       -2.48683  -0.00156   0.01725   0.00025   0.01757  -2.46926
+    D5       -0.43581   0.00087   0.03449   0.00049   0.03514  -0.40068
+    D6        1.65749   0.00090   0.03504   0.00124   0.03627   1.69376
+    D7       -0.39352  -0.00154   0.01779   0.00099   0.01870  -0.37483
+    D8        1.65749   0.00090   0.03504   0.00124   0.03627   1.69376
+    D9       -2.53238   0.00093   0.03558   0.00198   0.03739  -2.49499
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000524     0.000450     NO
+ RMS     Force            0.000259     0.000300     YES
+ Maximum Displacement     0.027272     0.001800     NO
+ RMS     Displacement     0.012410     0.001200     NO
+ Predicted change in Energy=-5.079057D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018537    0.000585   -0.006127
+      2          6           0       -1.518537   -0.000585   -0.006127
+      3          1           0        0.417259    0.773704   -0.654593
+      4          1           0        0.408951    0.202428    0.986410
+      5          1           0        0.424074   -0.952862   -0.325691
+      6          1           0       -1.917259   -0.773704   -0.654593
+      7          1           0       -1.908951   -0.202428    0.986410
+      8          1           0       -1.924074    0.952862   -0.325691
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537074   0.000000
+     3  H    1.084989   2.183423   0.000000
+     4  H    1.085492   2.177510   1.737618   0.000000
+     5  H    1.084271   2.186936   1.757627   1.748295   0.000000
+     6  H    2.183423   1.084989   2.800794   3.009481   2.371100
+     7  H    2.177510   1.085492   3.009481   2.352993   2.779886
+     8  H    2.186936   1.084271   2.371100   2.779886   3.024167
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737618   0.000000
+     8  H    1.757627   1.748295   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768537   -0.002723
+      2          6           0       -0.000000   -0.768537   -0.002723
+      3          1           0       -0.772816    1.167847   -0.651189
+      4          1           0       -0.201547    1.159104    0.989814
+      5          1           0        0.953755    1.173349   -0.322287
+      6          1           0        0.772816   -1.167847   -0.651189
+      7          1           0        0.201547   -1.159104    0.989814
+      8          1           0       -0.953755   -1.173349   -0.322287
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0657580          19.8601717          19.7978132
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2656130914 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001023 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252571148     A.U. after    8 cycles
+            NFock=  8  Conv=0.87D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000011781    0.003377574    0.002549840
+      2        6          -0.000011781   -0.003377574    0.002549840
+      3        1           0.000022301   -0.002160216   -0.002560506
+      4        1          -0.000002239   -0.000019544   -0.000013142
+      5        1          -0.000004857   -0.000025697    0.000023808
+      6        1          -0.000022301    0.002160216   -0.002560506
+      7        1           0.000002239    0.000019544   -0.000013142
+      8        1           0.000004857    0.000025697    0.000023808
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003377574 RMS     0.001558174
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002633621 RMS     0.000775721
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.14D-05 DEPred=-5.08D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 8.50D-02 DXNew= 2.1585D+00 2.5497D-01
+ Trust test= 1.01D+00 RLast= 8.50D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01432   0.05613   0.05777   0.06002   0.15158
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18886   0.21567
+     Eigenvalues ---    0.34419   0.41179   0.46453   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.84729229D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99202    0.00798
+ Iteration  1 RMS(Cart)=  0.00019028 RMS(Int)=  0.00000046
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000046
+ Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000053
+ ClnCor:  largest displacement from symmetrization is 5.11D-12 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90465   0.00003  -0.00000   0.00006   0.00006   2.90471
+    R2        2.05033  -0.00000   0.00000  -0.00001  -0.00001   2.05033
+    R3        2.05128  -0.00002   0.00000  -0.00003  -0.00003   2.05125
+    R4        2.04897   0.00001  -0.00000   0.00003   0.00003   2.04900
+    R5        2.05033  -0.00000   0.00000  -0.00001  -0.00001   2.05033
+    R6        2.05128  -0.00002   0.00000  -0.00003  -0.00003   2.05125
+    R7        2.04897   0.00001  -0.00000   0.00003   0.00003   2.04900
+    A1        1.94769   0.00003   0.00002   0.00027   0.00029   1.94798
+    A2        1.93886   0.00047  -0.00005  -0.00007  -0.00012   1.93874
+    A3        1.95341  -0.00049   0.00004  -0.00017  -0.00013   1.95328
+    A4        1.85648   0.00089  -0.00010   0.00008  -0.00002   1.85646
+    A5        1.88913  -0.00086   0.00008   0.00011   0.00019   1.88932
+    A6        1.87389  -0.00000  -0.00000  -0.00022  -0.00022   1.87368
+    A7        1.94769   0.00003   0.00002   0.00027   0.00029   1.94798
+    A8        1.93886   0.00047  -0.00005  -0.00007  -0.00012   1.93874
+    A9        1.95341  -0.00049   0.00004  -0.00017  -0.00013   1.95328
+   A10        1.85648   0.00089  -0.00010   0.00008  -0.00002   1.85646
+   A11        1.88913  -0.00086   0.00008   0.00011   0.00019   1.88932
+   A12        1.87389  -0.00000  -0.00000  -0.00022  -0.00022   1.87368
+    D1        1.74533  -0.00263  -0.00000   0.00000  -0.00000   1.74533
+    D2       -2.46926  -0.00119  -0.00014   0.00022   0.00008  -2.46918
+    D3       -0.37483  -0.00120  -0.00015  -0.00021  -0.00036  -0.37519
+    D4       -2.46926  -0.00119  -0.00014   0.00022   0.00008  -2.46918
+    D5       -0.40068   0.00026  -0.00028   0.00045   0.00017  -0.40051
+    D6        1.69376   0.00025  -0.00029   0.00001  -0.00028   1.69349
+    D7       -0.37483  -0.00120  -0.00015  -0.00021  -0.00036  -0.37519
+    D8        1.69376   0.00025  -0.00029   0.00001  -0.00028   1.69349
+    D9       -2.49499   0.00023  -0.00030  -0.00042  -0.00072  -2.49571
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000042     0.000450     YES
+ RMS     Force            0.000019     0.000300     YES
+ Maximum Displacement     0.000409     0.001800     YES
+ RMS     Displacement     0.000190     0.001200     YES
+ Predicted change in Energy=-6.140113D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.085          -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0855         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.085          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0855         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5943         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.0883         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.9224         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3687         -DE/DX =    0.0009              !
+ ! A5    A(3,1,5)              108.2393         -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.3662         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5943         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.0883         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.9224         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3687         -DE/DX =    0.0009              !
+ ! A11   A(6,2,8)              108.2393         -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.3662         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            100.0003         -DE/DX =   -0.0026              !
+ ! D2    D(3,1,2,7)           -141.4784         -DE/DX =   -0.0012              !
+ ! D3    D(3,1,2,8)            -21.4759         -DE/DX =   -0.0012              !
+ ! D4    D(4,1,2,6)           -141.4784         -DE/DX =   -0.0012              !
+ ! D5    D(4,1,2,7)            -22.9571         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)             97.0454         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)            -21.4759         -DE/DX =   -0.0012              !
+ ! D8    D(5,1,2,7)             97.0454         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)           -142.9522         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01565435 RMS(Int)=  0.02529234
+ Iteration  2 RMS(Cart)=  0.00048968 RMS(Int)=  0.02528838
+ Iteration  3 RMS(Cart)=  0.00001257 RMS(Int)=  0.02528838
+ Iteration  4 RMS(Cart)=  0.00000031 RMS(Int)=  0.02528838
+ Iteration  1 RMS(Cart)=  0.00927124 RMS(Int)=  0.01485756
+ Iteration  2 RMS(Cart)=  0.00547283 RMS(Int)=  0.01655795
+ Iteration  3 RMS(Cart)=  0.00322229 RMS(Int)=  0.01885261
+ Iteration  4 RMS(Cart)=  0.00189422 RMS(Int)=  0.02050157
+ Iteration  5 RMS(Cart)=  0.00111247 RMS(Int)=  0.02154801
+ Iteration  6 RMS(Cart)=  0.00065299 RMS(Int)=  0.02218494
+ Iteration  7 RMS(Cart)=  0.00038315 RMS(Int)=  0.02256575
+ Iteration  8 RMS(Cart)=  0.00022478 RMS(Int)=  0.02279146
+ Iteration  9 RMS(Cart)=  0.00013186 RMS(Int)=  0.02292462
+ Iteration 10 RMS(Cart)=  0.00007734 RMS(Int)=  0.02300299
+ Iteration 11 RMS(Cart)=  0.00004536 RMS(Int)=  0.02304904
+ Iteration 12 RMS(Cart)=  0.00002661 RMS(Int)=  0.02307608
+ Iteration 13 RMS(Cart)=  0.00001560 RMS(Int)=  0.02309195
+ Iteration 14 RMS(Cart)=  0.00000915 RMS(Int)=  0.02310126
+ Iteration 15 RMS(Cart)=  0.00000537 RMS(Int)=  0.02310672
+ Iteration 16 RMS(Cart)=  0.00000315 RMS(Int)=  0.02310992
+ Iteration 17 RMS(Cart)=  0.00000185 RMS(Int)=  0.02311180
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02311291
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02311355
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018440   -0.013837   -0.029591
+      2          6           0       -1.518440    0.013837   -0.029591
+      3          1           0        0.434849    0.804705   -0.607899
+      4          1           0        0.380646    0.190546    0.973093
+      5          1           0        0.436888   -0.966183   -0.335603
+      6          1           0       -1.934849   -0.804705   -0.607899
+      7          1           0       -1.880646   -0.190546    0.973093
+      8          1           0       -1.936888    0.966183   -0.335603
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537130   0.000000
+     3  H    1.085287   2.185235   0.000000
+     4  H    1.085513   2.154792   1.696957   0.000000
+     5  H    1.084299   2.208482   1.791700   1.747532   0.000000
+     6  H    2.185235   1.085287   2.864554   2.975160   2.392772
+     7  H    2.154792   1.085513   2.975160   2.293179   2.772230
+     8  H    2.208482   1.084299   2.392772   2.772230   3.060858
+                    6          7          8
+     6  H    0.000000
+     7  H    1.696957   0.000000
+     8  H    1.791700   1.747532   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768565   -0.013151
+      2          6           0       -0.000000   -0.768565   -0.013151
+      3          1           0       -0.825906    1.170170   -0.591460
+      4          1           0       -0.210871    1.127032    0.989532
+      5          1           0        0.944657    1.204091   -0.319164
+      6          1           0        0.825906   -1.170170   -0.591460
+      7          1           0        0.210871   -1.127032    0.989532
+      8          1           0       -0.944657   -1.204091   -0.319164
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1784018          19.9694002          19.6779209
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2673343552 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.20D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999980    0.000000   -0.000000   -0.006376 Ang=  -0.73 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2226206218     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000571083    0.014454694    0.010538249
+      2        6          -0.000571083   -0.014454694    0.010538249
+      3        1           0.000516583   -0.006609442   -0.009191262
+      4        1           0.000810970   -0.003892717    0.002075969
+      5        1          -0.001129279    0.002340842   -0.003422956
+      6        1          -0.000516583    0.006609442   -0.009191262
+      7        1          -0.000810970    0.003892717    0.002075969
+      8        1           0.001129279   -0.002340842   -0.003422956
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014454694 RMS     0.006372741
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009823975 RMS     0.003263046
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01426   0.05258   0.05990   0.06063   0.15145
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18913   0.21538
+     Eigenvalues ---    0.34412   0.41179   0.46453   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.79865636D-03 EMin= 1.42567719D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05816493 RMS(Int)=  0.00271186
+ Iteration  2 RMS(Cart)=  0.00259046 RMS(Int)=  0.00056583
+ Iteration  3 RMS(Cart)=  0.00000429 RMS(Int)=  0.00056582
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056582
+ Iteration  1 RMS(Cart)=  0.00000373 RMS(Int)=  0.00000591
+ Iteration  2 RMS(Cart)=  0.00000219 RMS(Int)=  0.00000659
+ Iteration  3 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000751
+ Iteration  4 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000816
+ ClnCor:  largest displacement from symmetrization is 1.76D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90475   0.00066   0.00000   0.00591   0.00591   2.91066
+    R2        2.05090   0.00011   0.00000  -0.00088  -0.00088   2.05002
+    R3        2.05132   0.00146   0.00000  -0.00044  -0.00044   2.05088
+    R4        2.04903  -0.00153   0.00000  -0.00052  -0.00052   2.04851
+    R5        2.05090   0.00011   0.00000  -0.00088  -0.00088   2.05002
+    R6        2.05132   0.00146   0.00000  -0.00044  -0.00044   2.05088
+    R7        2.04903  -0.00153   0.00000  -0.00052  -0.00052   2.04851
+    A1        1.94985   0.00091   0.00000   0.00198   0.00087   1.95073
+    A2        1.90734   0.00282   0.00000   0.03071   0.03037   1.93772
+    A3        1.98413  -0.00334   0.00000  -0.02533  -0.02579   1.95834
+    A4        1.79484   0.00394   0.00000   0.05364   0.05269   1.84753
+    A5        1.94333  -0.00353   0.00000  -0.04959  -0.05069   1.89264
+    A6        1.87265   0.00010   0.00000  -0.00125  -0.00095   1.87169
+    A7        1.94985   0.00091   0.00000   0.00198   0.00087   1.95073
+    A8        1.90734   0.00282   0.00000   0.03071   0.03037   1.93772
+    A9        1.98413  -0.00334   0.00000  -0.02533  -0.02579   1.95834
+   A10        1.79484   0.00394   0.00000   0.05364   0.05269   1.84753
+   A11        1.94333  -0.00353   0.00000  -0.04959  -0.05069   1.89264
+   A12        1.87265   0.00010   0.00000  -0.00125  -0.00095   1.87169
+    D1        1.91986  -0.00982   0.00000   0.00000   0.00001   1.91987
+    D2       -2.38895  -0.00292   0.00000   0.08384   0.08418  -2.30477
+    D3       -0.29759  -0.00298   0.00000   0.08736   0.08701  -0.21058
+    D4       -2.38895  -0.00292   0.00000   0.08384   0.08418  -2.30477
+    D5       -0.41457   0.00399   0.00000   0.16768   0.16835  -0.24622
+    D6        1.67678   0.00392   0.00000   0.17120   0.17118   1.84797
+    D7       -0.29759  -0.00298   0.00000   0.08736   0.08701  -0.21058
+    D8        1.67678   0.00392   0.00000   0.17120   0.17118   1.84797
+    D9       -2.51505   0.00386   0.00000   0.17472   0.17401  -2.34103
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003278     0.000450     NO
+ RMS     Force            0.001548     0.000300     NO
+ Maximum Displacement     0.127688     0.001800     NO
+ RMS     Displacement     0.058332     0.001200     NO
+ Predicted change in Energy=-1.624631D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020128   -0.000946   -0.009106
+      2          6           0       -1.520128    0.000946   -0.009106
+      3          1           0        0.423455    0.823827   -0.586963
+      4          1           0        0.409616    0.122976    0.996268
+      5          1           0        0.428662   -0.925748   -0.400199
+      6          1           0       -1.923455   -0.823827   -0.586963
+      7          1           0       -1.909616   -0.122976    0.996268
+      8          1           0       -1.928662    0.925748   -0.400199
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540257   0.000000
+     3  H    1.084823   2.188279   0.000000
+     4  H    1.085281   2.179354   1.731474   0.000000
+     5  H    1.084026   2.193057   1.759523   1.746512   0.000000
+     6  H    2.188279   1.084823   2.867534   2.974269   2.361721
+     7  H    2.179354   1.085281   2.974269   2.332238   2.839386
+     8  H    2.193057   1.084026   2.361721   2.839386   2.997502
+                    6          7          8
+     6  H    0.000000
+     7  H    1.731474   0.000000
+     8  H    1.759523   1.746512   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770129   -0.004047
+      2          6           0       -0.000000   -0.770129   -0.004047
+      3          1           0       -0.825268    1.172442   -0.581903
+      4          1           0       -0.124401    1.159464    1.001327
+      5          1           0        0.924299    1.179799   -0.395140
+      6          1           0        0.825268   -1.172442   -0.581903
+      7          1           0        0.124401   -1.159464    1.001327
+      8          1           0       -0.924299   -1.179799   -0.395140
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2493236          19.7884040          19.7055621
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2255763605 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999984   -0.000000    0.000000    0.005706 Ang=   0.65 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242753866     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000132312    0.003991459    0.003624848
+      2        6           0.000132312   -0.003991459    0.003624848
+      3        1          -0.000191879   -0.002123392   -0.003221164
+      4        1          -0.000070866   -0.000819866    0.000303143
+      5        1          -0.000163250    0.000299461   -0.000706827
+      6        1           0.000191879    0.002123392   -0.003221164
+      7        1           0.000070866    0.000819866    0.000303143
+      8        1           0.000163250   -0.000299461   -0.000706827
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003991459 RMS     0.001944979
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003157766 RMS     0.000975432
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.65D-03 DEPred=-1.62D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 2.1585D+00 1.2017D+00
+ Trust test= 1.02D+00 RLast= 4.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01383   0.05555   0.05786   0.05985   0.15155
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18901   0.21563
+     Eigenvalues ---    0.34483   0.41181   0.46400   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.71422063D-06 EMin= 1.38349257D-02
+ Quartic linear search produced a step of  0.23473.
+ Iteration  1 RMS(Cart)=  0.01412095 RMS(Int)=  0.00022516
+ Iteration  2 RMS(Cart)=  0.00015030 RMS(Int)=  0.00016394
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016394
+ Iteration  1 RMS(Cart)=  0.00000352 RMS(Int)=  0.00000558
+ Iteration  2 RMS(Cart)=  0.00000207 RMS(Int)=  0.00000622
+ Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.00000708
+ Iteration  4 RMS(Cart)=  0.00000071 RMS(Int)=  0.00000770
+ ClnCor:  largest displacement from symmetrization is 6.23D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91066  -0.00056   0.00139  -0.00191  -0.00052   2.91014
+    R2        2.05002   0.00003  -0.00021   0.00008  -0.00012   2.04990
+    R3        2.05088   0.00016  -0.00010  -0.00030  -0.00041   2.05048
+    R4        2.04851  -0.00006  -0.00012   0.00065   0.00053   2.04905
+    R5        2.05002   0.00003  -0.00021   0.00008  -0.00012   2.04990
+    R6        2.05088   0.00016  -0.00010  -0.00030  -0.00041   2.05048
+    R7        2.04851  -0.00006  -0.00012   0.00065   0.00053   2.04905
+    A1        1.95073  -0.00025   0.00020  -0.00236  -0.00248   1.94825
+    A2        1.93772   0.00054   0.00713  -0.00093   0.00611   1.94383
+    A3        1.95834  -0.00078  -0.00605   0.00040  -0.00579   1.95255
+    A4        1.84753   0.00144   0.01237   0.00200   0.01411   1.86164
+    A5        1.89264  -0.00097  -0.01190   0.00051  -0.01173   1.88092
+    A6        1.87169   0.00013  -0.00022   0.00060   0.00046   1.87215
+    A7        1.95073  -0.00025   0.00020  -0.00236  -0.00248   1.94825
+    A8        1.93772   0.00054   0.00713  -0.00093   0.00611   1.94383
+    A9        1.95834  -0.00078  -0.00605   0.00040  -0.00579   1.95255
+   A10        1.84753   0.00144   0.01237   0.00200   0.01411   1.86164
+   A11        1.89264  -0.00097  -0.01190   0.00051  -0.01173   1.88092
+   A12        1.87169   0.00013  -0.00022   0.00060   0.00046   1.87215
+    D1        1.91987  -0.00316   0.00000   0.00000  -0.00000   1.91987
+    D2       -2.30477  -0.00115   0.01976   0.00037   0.02023  -2.28454
+    D3       -0.21058  -0.00114   0.02042   0.00077   0.02109  -0.18949
+    D4       -2.30477  -0.00115   0.01976   0.00037   0.02023  -2.28454
+    D5       -0.24622   0.00086   0.03952   0.00075   0.04045  -0.20577
+    D6        1.84797   0.00087   0.04018   0.00114   0.04131   1.88928
+    D7       -0.21058  -0.00114   0.02042   0.00077   0.02109  -0.18949
+    D8        1.84797   0.00087   0.04018   0.00114   0.04131   1.88928
+    D9       -2.34103   0.00088   0.04085   0.00154   0.04218  -2.29886
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000580     0.000450     NO
+ RMS     Force            0.000303     0.000300     NO
+ Maximum Displacement     0.032000     0.001800     NO
+ RMS     Displacement     0.014133     0.001200     NO
+ Predicted change in Energy=-6.372280D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019990    0.001498   -0.003785
+      2          6           0       -1.519990   -0.001498   -0.003785
+      3          1           0        0.418175    0.828307   -0.582177
+      4          1           0        0.415231    0.106043    1.001314
+      5          1           0        0.425731   -0.915950   -0.415352
+      6          1           0       -1.918175   -0.828307   -0.582177
+      7          1           0       -1.915231   -0.106043    1.001314
+      8          1           0       -1.925731    0.915950   -0.415352
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539982   0.000000
+     3  H    1.084759   2.186228   0.000000
+     4  H    1.085066   2.183316   1.740436   0.000000
+     5  H    1.084308   2.188936   1.752233   1.746860   0.000000
+     6  H    2.186228   1.084759   2.864070   2.970730   2.351469
+     7  H    2.183316   1.085066   2.970730   2.340093   2.853593
+     8  H    2.188936   1.084308   2.351469   2.853593   2.980811
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740436   0.000000
+     8  H    1.752233   1.746860   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769991   -0.001682
+      2          6           0       -0.000000   -0.769991   -0.001682
+      3          1           0       -0.826033    1.169784   -0.580074
+      4          1           0       -0.103776    1.165435    1.003416
+      5          1           0        0.918236    1.173947   -0.413249
+      6          1           0        0.826033   -1.169784   -0.580074
+      7          1           0        0.103776   -1.165435    1.003416
+      8          1           0       -0.918236   -1.173947   -0.413249
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1955123          19.7760862          19.7416498
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2308605716 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001076 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243396623     A.U. after    8 cycles
+            NFock=  8  Conv=0.98D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000019761    0.001888907    0.001629244
+      2        6           0.000019761   -0.001888907    0.001629244
+      3        1           0.000041010   -0.001148536   -0.001624380
+      4        1          -0.000014491   -0.000025608   -0.000026312
+      5        1          -0.000005092   -0.000038990    0.000021448
+      6        1          -0.000041010    0.001148536   -0.001624380
+      7        1           0.000014491    0.000025608   -0.000026312
+      8        1           0.000005092    0.000038990    0.000021448
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001888907 RMS     0.000921312
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001564904 RMS     0.000461476
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.43D-05 DEPred=-6.37D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 9.68D-02 DXNew= 2.1585D+00 2.9033D-01
+ Trust test= 1.01D+00 RLast= 9.68D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01368   0.05631   0.05728   0.05985   0.15168
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18914   0.21565
+     Eigenvalues ---    0.34503   0.41182   0.46429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.77977666D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99287    0.00713
+ Iteration  1 RMS(Cart)=  0.00026215 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000051
+ ClnCor:  largest displacement from symmetrization is 1.08D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91014   0.00000   0.00000  -0.00003  -0.00003   2.91011
+    R2        2.04990   0.00001   0.00000   0.00001   0.00001   2.04990
+    R3        2.05048  -0.00003   0.00000  -0.00006  -0.00006   2.05042
+    R4        2.04905   0.00002  -0.00000   0.00005   0.00005   2.04910
+    R5        2.04990   0.00001   0.00000   0.00001   0.00001   2.04990
+    R6        2.05048  -0.00003   0.00000  -0.00006  -0.00006   2.05042
+    R7        2.04905   0.00002  -0.00000   0.00005   0.00005   2.04910
+    A1        1.94825   0.00007   0.00002   0.00046   0.00048   1.94873
+    A2        1.94383   0.00026  -0.00004  -0.00016  -0.00020   1.94363
+    A3        1.95255  -0.00031   0.00004  -0.00023  -0.00018   1.95236
+    A4        1.86164   0.00051  -0.00010   0.00009  -0.00001   1.86162
+    A5        1.88092  -0.00052   0.00008   0.00010   0.00019   1.88110
+    A6        1.87215  -0.00000  -0.00000  -0.00027  -0.00028   1.87187
+    A7        1.94825   0.00007   0.00002   0.00046   0.00048   1.94873
+    A8        1.94383   0.00026  -0.00004  -0.00016  -0.00020   1.94363
+    A9        1.95255  -0.00031   0.00004  -0.00023  -0.00018   1.95236
+   A10        1.86164   0.00051  -0.00010   0.00009  -0.00001   1.86162
+   A11        1.88092  -0.00052   0.00008   0.00010   0.00019   1.88110
+   A12        1.87215  -0.00000  -0.00000  -0.00027  -0.00028   1.87187
+    D1        1.91987  -0.00156   0.00000   0.00000  -0.00000   1.91986
+    D2       -2.28454  -0.00069  -0.00014   0.00031   0.00017  -2.28438
+    D3       -0.18949  -0.00073  -0.00015  -0.00030  -0.00045  -0.18994
+    D4       -2.28454  -0.00069  -0.00014   0.00031   0.00017  -2.28438
+    D5       -0.20577   0.00018  -0.00029   0.00063   0.00034  -0.20543
+    D6        1.88928   0.00015  -0.00029   0.00002  -0.00028   1.88900
+    D7       -0.18949  -0.00073  -0.00015  -0.00030  -0.00045  -0.18994
+    D8        1.88928   0.00015  -0.00029   0.00002  -0.00028   1.88900
+    D9       -2.29886   0.00011  -0.00030  -0.00060  -0.00090  -2.29975
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000071     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.000585     0.001800     YES
+ RMS     Displacement     0.000262     0.001200     YES
+ Predicted change in Energy=-9.567437D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0848         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0851         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0848         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0851         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6265         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.3733         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.8728         -DE/DX =   -0.0003              !
+ ! A4    A(3,1,4)              106.6639         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              107.7685         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.2663         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6265         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.3733         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.8728         -DE/DX =   -0.0003              !
+ ! A10   A(6,2,7)              106.6639         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              107.7685         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.2663         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            110.0003         -DE/DX =   -0.0016              !
+ ! D2    D(3,1,2,7)           -130.8947         -DE/DX =   -0.0007              !
+ ! D3    D(3,1,2,8)            -10.8572         -DE/DX =   -0.0007              !
+ ! D4    D(4,1,2,6)           -130.8947         -DE/DX =   -0.0007              !
+ ! D5    D(4,1,2,7)            -11.7897         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)            108.2478         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)            -10.8572         -DE/DX =   -0.0007              !
+ ! D8    D(5,1,2,7)            108.2478         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)           -131.7147         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01594733 RMS(Int)=  0.02528642
+ Iteration  2 RMS(Cart)=  0.00047115 RMS(Int)=  0.02528252
+ Iteration  3 RMS(Cart)=  0.00001260 RMS(Int)=  0.02528252
+ Iteration  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.02528252
+ Iteration  1 RMS(Cart)=  0.00943113 RMS(Int)=  0.01484847
+ Iteration  2 RMS(Cart)=  0.00556157 RMS(Int)=  0.01654833
+ Iteration  3 RMS(Cart)=  0.00327232 RMS(Int)=  0.01884106
+ Iteration  4 RMS(Cart)=  0.00192273 RMS(Int)=  0.02048805
+ Iteration  5 RMS(Cart)=  0.00112881 RMS(Int)=  0.02153298
+ Iteration  6 RMS(Cart)=  0.00066239 RMS(Int)=  0.02216883
+ Iteration  7 RMS(Cart)=  0.00038858 RMS(Int)=  0.02254892
+ Iteration  8 RMS(Cart)=  0.00022792 RMS(Int)=  0.02277415
+ Iteration  9 RMS(Cart)=  0.00013367 RMS(Int)=  0.02290701
+ Iteration 10 RMS(Cart)=  0.00007839 RMS(Int)=  0.02298518
+ Iteration 11 RMS(Cart)=  0.00004597 RMS(Int)=  0.02303111
+ Iteration 12 RMS(Cart)=  0.00002696 RMS(Int)=  0.02305807
+ Iteration 13 RMS(Cart)=  0.00001581 RMS(Int)=  0.02307389
+ Iteration 14 RMS(Cart)=  0.00000927 RMS(Int)=  0.02308318
+ Iteration 15 RMS(Cart)=  0.00000544 RMS(Int)=  0.02308862
+ Iteration 16 RMS(Cart)=  0.00000319 RMS(Int)=  0.02309181
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.02309368
+ Iteration 18 RMS(Cart)=  0.00000110 RMS(Int)=  0.02309478
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02309543
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019911   -0.011191   -0.028770
+      2          6           0       -1.519911    0.011191   -0.028770
+      3          1           0        0.434594    0.855686   -0.532691
+      4          1           0        0.384842    0.095703    0.987493
+      5          1           0        0.441346   -0.927922   -0.426033
+      6          1           0       -1.934594   -0.855686   -0.532691
+      7          1           0       -1.884842   -0.095703    0.987493
+      8          1           0       -1.941346    0.927922   -0.426033
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539986   0.000000
+     3  H    1.085068   2.187968   0.000000
+     4  H    1.085076   2.160560   1.700297   0.000000
+     5  H    1.084353   2.210494   1.786808   1.746155   0.000000
+     6  H    2.187968   1.085068   2.922645   2.931874   2.379430
+     7  H    2.160560   1.085076   2.931874   2.277741   2.846366
+     8  H    2.210494   1.084353   2.379430   2.846366   3.020163
+                    6          7          8
+     6  H    0.000000
+     7  H    1.700297   0.000000
+     8  H    1.786808   1.746155   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769993   -0.012787
+      2          6           0       -0.000000   -0.769993   -0.012787
+      3          1           0       -0.872812    1.172033   -0.516707
+      4          1           0       -0.112186    1.133332    1.003476
+      5          1           0        0.910510    1.204706   -0.410049
+      6          1           0        0.872812   -1.172033   -0.516707
+      7          1           0        0.112186   -1.133332    1.003476
+      8          1           0       -0.910510   -1.204706   -0.410049
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2927643          19.8788210          19.6306307
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2323556602 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.20D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999984   -0.000000    0.000000   -0.005595 Ang=  -0.64 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2221679073     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000367766    0.011407260    0.010213050
+      2        6          -0.000367766   -0.011407260    0.010213050
+      3        1           0.000372694   -0.005026978   -0.008548370
+      4        1           0.000753017   -0.004132260    0.001638455
+      5        1          -0.001026634    0.002687136   -0.003303135
+      6        1          -0.000372694    0.005026978   -0.008548370
+      7        1          -0.000753017    0.004132260    0.001638455
+      8        1           0.001026634   -0.002687136   -0.003303135
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011407260 RMS     0.005571982
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008701354 RMS     0.002961443
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01363   0.05281   0.05972   0.06020   0.15161
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18937   0.21539
+     Eigenvalues ---    0.34504   0.41182   0.46429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.96704017D-03 EMin= 1.36297946D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06115633 RMS(Int)=  0.00300463
+ Iteration  2 RMS(Cart)=  0.00284172 RMS(Int)=  0.00061684
+ Iteration  3 RMS(Cart)=  0.00000484 RMS(Int)=  0.00061683
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00061683
+ Iteration  1 RMS(Cart)=  0.00000723 RMS(Int)=  0.00001127
+ Iteration  2 RMS(Cart)=  0.00000425 RMS(Int)=  0.00001256
+ Iteration  3 RMS(Cart)=  0.00000249 RMS(Int)=  0.00001430
+ Iteration  4 RMS(Cart)=  0.00000146 RMS(Int)=  0.00001555
+ Iteration  5 RMS(Cart)=  0.00000086 RMS(Int)=  0.00001635
+ ClnCor:  largest displacement from symmetrization is 2.05D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91015   0.00040   0.00000   0.00389   0.00389   2.91404
+    R2        2.05048   0.00010   0.00000  -0.00076  -0.00076   2.04973
+    R3        2.05050   0.00138   0.00000  -0.00062  -0.00062   2.04988
+    R4        2.04913  -0.00146   0.00000  -0.00016  -0.00016   2.04897
+    R5        2.05048   0.00010   0.00000  -0.00076  -0.00076   2.04973
+    R6        2.05050   0.00138   0.00000  -0.00062  -0.00062   2.04988
+    R7        2.04913  -0.00146   0.00000  -0.00016  -0.00016   2.04897
+    A1        1.95037   0.00062   0.00000   0.00126   0.00005   1.95041
+    A2        1.91224   0.00258   0.00000   0.03106   0.03070   1.94294
+    A3        1.98329  -0.00295   0.00000  -0.02677  -0.02728   1.95602
+    A4        1.80054   0.00363   0.00000   0.05670   0.05569   1.85623
+    A5        1.93558  -0.00321   0.00000  -0.05172  -0.05296   1.88262
+    A6        1.87098   0.00008   0.00000  -0.00067  -0.00036   1.87063
+    A7        1.95037   0.00062   0.00000   0.00126   0.00005   1.95041
+    A8        1.91224   0.00258   0.00000   0.03106   0.03070   1.94294
+    A9        1.98329  -0.00295   0.00000  -0.02677  -0.02728   1.95602
+   A10        1.80054   0.00363   0.00000   0.05670   0.05569   1.85623
+   A11        1.93558  -0.00321   0.00000  -0.05172  -0.05296   1.88262
+   A12        1.87098   0.00008   0.00000  -0.00067  -0.00036   1.87063
+    D1        2.09439  -0.00870   0.00000   0.00000   0.00001   2.09440
+    D2       -2.20434  -0.00241   0.00000   0.08798   0.08834  -2.11600
+    D3       -0.11219  -0.00243   0.00000   0.09143   0.09105  -0.02114
+    D4       -2.20434  -0.00241   0.00000   0.08798   0.08834  -2.11600
+    D5       -0.21989   0.00388   0.00000   0.17595   0.17667  -0.04322
+    D6        1.87226   0.00386   0.00000   0.17941   0.17938   2.05164
+    D7       -0.11219  -0.00243   0.00000   0.09143   0.09105  -0.02114
+    D8        1.87226   0.00386   0.00000   0.17941   0.17938   2.05164
+    D9       -2.31877   0.00384   0.00000   0.18287   0.18209  -2.13669
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003234     0.000450     NO
+ RMS     Force            0.001522     0.000300     NO
+ Maximum Displacement     0.138266     0.001800     NO
+ RMS     Displacement     0.061324     0.001200     NO
+ Predicted change in Energy=-1.745456D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.021023    0.000462   -0.005662
+      2          6           0       -1.521023   -0.000462   -0.005662
+      3          1           0        0.422438    0.873179   -0.509383
+      4          1           0        0.415439    0.022536    1.004600
+      5          1           0        0.428977   -0.879911   -0.489555
+      6          1           0       -1.922438   -0.873179   -0.509383
+      7          1           0       -1.915439   -0.022536    1.004600
+      8          1           0       -1.928977    0.879911   -0.489555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.542046   0.000000
+     3  H    1.084668   2.189526   0.000000
+     4  H    1.084749   2.184271   1.736602   0.000000
+     5  H    1.084267   2.193190   1.753215   1.745592   0.000000
+     6  H    2.189526   1.084668   2.923732   2.925768   2.351508
+     7  H    2.184271   1.084749   2.925768   2.331314   2.909274
+     8  H    2.193190   1.084267   2.351508   2.909274   2.942264
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736602   0.000000
+     8  H    1.753215   1.745592   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.771023   -0.002516
+      2          6           0       -0.000000   -0.771023   -0.002516
+      3          1           0       -0.872476    1.172961   -0.506238
+      4          1           0       -0.021837    1.165452    1.007745
+      5          1           0        0.880618    1.178449   -0.486409
+      6          1           0        0.872476   -1.172961   -0.506238
+      7          1           0        0.021837   -1.165452    1.007745
+      8          1           0       -0.880618   -1.178449   -0.486409
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3232324          19.7272926          19.6828686
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2046786079 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999987    0.000000    0.000000    0.005144 Ang=   0.59 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239276085     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000324223    0.002090383    0.002137819
+      2        6           0.000324223   -0.002090383    0.002137819
+      3        1          -0.000198891   -0.000854777   -0.001741457
+      4        1          -0.000063964   -0.000850851    0.000293772
+      5        1          -0.000233344    0.000349557   -0.000690134
+      6        1           0.000198891    0.000854777   -0.001741457
+      7        1           0.000063964    0.000850851    0.000293772
+      8        1           0.000233344   -0.000349557   -0.000690134
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002137819 RMS     0.001092216
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001664404 RMS     0.000592706
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.76D-03 DEPred=-1.75D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.20D-01 DXNew= 2.1585D+00 1.2590D+00
+ Trust test= 1.01D+00 RLast= 4.20D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01346   0.05593   0.05733   0.05973   0.15164
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18918   0.21546
+     Eigenvalues ---    0.34578   0.41184   0.46359   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.34196680D-06 EMin= 1.34621765D-02
+ Quartic linear search produced a step of  0.23499.
+ Iteration  1 RMS(Cart)=  0.01473229 RMS(Int)=  0.00024641
+ Iteration  2 RMS(Cart)=  0.00016297 RMS(Int)=  0.00017968
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00017968
+ Iteration  1 RMS(Cart)=  0.00000448 RMS(Int)=  0.00000699
+ Iteration  2 RMS(Cart)=  0.00000264 RMS(Int)=  0.00000779
+ Iteration  3 RMS(Cart)=  0.00000155 RMS(Int)=  0.00000887
+ Iteration  4 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000965
+ ClnCor:  largest displacement from symmetrization is 7.09D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91404  -0.00082   0.00091  -0.00265  -0.00173   2.91231
+    R2        2.04973   0.00005  -0.00018   0.00015  -0.00003   2.04970
+    R3        2.04988   0.00023  -0.00015  -0.00005  -0.00019   2.04969
+    R4        2.04897  -0.00006  -0.00004   0.00064   0.00060   2.04957
+    R5        2.04973   0.00005  -0.00018   0.00015  -0.00003   2.04970
+    R6        2.04988   0.00023  -0.00015  -0.00005  -0.00019   2.04969
+    R7        2.04897  -0.00006  -0.00004   0.00064   0.00060   2.04957
+    A1        1.95041  -0.00024   0.00001  -0.00182  -0.00216   1.94825
+    A2        1.94294   0.00026   0.00721  -0.00106   0.00605   1.94899
+    A3        1.95602  -0.00062  -0.00641  -0.00039  -0.00695   1.94906
+    A4        1.85623   0.00094   0.01309   0.00187   0.01468   1.87091
+    A5        1.88262  -0.00045  -0.01244   0.00095  -0.01187   1.87074
+    A6        1.87063   0.00018  -0.00008   0.00072   0.00072   1.87135
+    A7        1.95041  -0.00024   0.00001  -0.00182  -0.00216   1.94825
+    A8        1.94294   0.00026   0.00721  -0.00106   0.00605   1.94899
+    A9        1.95602  -0.00062  -0.00641  -0.00039  -0.00695   1.94906
+   A10        1.85623   0.00094   0.01309   0.00187   0.01468   1.87091
+   A11        1.88262  -0.00045  -0.01244   0.00095  -0.01187   1.87074
+   A12        1.87063   0.00018  -0.00008   0.00072   0.00072   1.87135
+    D1        2.09440  -0.00166   0.00000   0.00000   0.00000   2.09440
+    D2       -2.11600  -0.00046   0.02076   0.00044   0.02130  -2.09471
+    D3       -0.02114  -0.00047   0.02140   0.00036   0.02163   0.00049
+    D4       -2.11600  -0.00046   0.02076   0.00044   0.02130  -2.09471
+    D5       -0.04322   0.00075   0.04152   0.00088   0.04260  -0.00063
+    D6        2.05164   0.00074   0.04215   0.00080   0.04293   2.09457
+    D7       -0.02114  -0.00047   0.02140   0.00036   0.02163   0.00049
+    D8        2.05164   0.00074   0.04215   0.00080   0.04293   2.09457
+    D9       -2.13669   0.00072   0.04279   0.00071   0.04327  -2.09342
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000820     0.000450     NO
+ RMS     Force            0.000340     0.000300     NO
+ Maximum Displacement     0.033900     0.001800     NO
+ RMS     Displacement     0.014747     0.001200     NO
+ Predicted change in Energy=-6.877363D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020560    0.002817    0.000133
+      2          6           0       -1.520560   -0.002817    0.000133
+      3          1           0        0.417119    0.877488   -0.504015
+      4          1           0        0.421057    0.004597    1.008130
+      5          1           0        0.424295   -0.868343   -0.504249
+      6          1           0       -1.917119   -0.877488   -0.504015
+      7          1           0       -1.921057   -0.004597    1.008130
+      8          1           0       -1.924295    0.868343   -0.504249
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541130   0.000000
+     3  H    1.084654   2.187167   0.000000
+     4  H    1.084647   2.187690   1.746006   0.000000
+     5  H    1.084584   2.187692   1.745846   1.746232   0.000000
+     6  H    2.187167   1.084654   2.920378   2.920911   2.341431
+     7  H    2.187690   1.084647   2.920911   2.342133   2.921305
+     8  H    2.187692   1.084584   2.341431   2.921305   2.920950
+                    6          7          8
+     6  H    0.000000
+     7  H    1.746006   0.000000
+     8  H    1.745846   1.746232   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770565    0.000059
+      2          6           0       -0.000000   -0.770565    0.000059
+      3          1           0       -0.873216    1.170319   -0.504089
+      4          1           0       -0.000316    1.171066    1.008056
+      5          1           0        0.872630    1.171112   -0.504323
+      6          1           0        0.873216   -1.170319   -0.504089
+      7          1           0        0.000316   -1.171066    1.008056
+      8          1           0       -0.872630   -1.171112   -0.504323
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2431526          19.7322961          19.7313102
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2173494457 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.000000    0.000000    0.001036 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239966359     A.U. after    9 cycles
+            NFock=  9  Conv=0.10D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000048474    0.000184127   -0.000026783
+      2        6           0.000048474   -0.000184127   -0.000026783
+      3        1           0.000043965   -0.000010541    0.000023088
+      4        1          -0.000002503   -0.000029110   -0.000019939
+      5        1          -0.000006215   -0.000043993    0.000023634
+      6        1          -0.000043965    0.000010541    0.000023088
+      7        1           0.000002503    0.000029110   -0.000019939
+      8        1           0.000006215    0.000043993    0.000023634
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000184127 RMS     0.000060091
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000084395 RMS     0.000031440
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.90D-05 DEPred=-6.88D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 1.01D-01 DXNew= 2.1585D+00 3.0170D-01
+ Trust test= 1.00D+00 RLast= 1.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01339   0.05671   0.05678   0.05979   0.15178
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18923   0.21541
+     Eigenvalues ---    0.34589   0.41184   0.46380   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.32913946D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99507    0.00493
+ Iteration  1 RMS(Cart)=  0.00025834 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000018
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000082
+ ClnCor:  largest displacement from symmetrization is 2.24D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91231  -0.00001   0.00001  -0.00011  -0.00010   2.91221
+    R2        2.04970  -0.00000   0.00000  -0.00001  -0.00001   2.04969
+    R3        2.04969  -0.00002   0.00000  -0.00003  -0.00003   2.04965
+    R4        2.04957   0.00002  -0.00000   0.00006   0.00005   2.04962
+    R5        2.04970  -0.00000   0.00000  -0.00001  -0.00001   2.04969
+    R6        2.04969  -0.00002   0.00000  -0.00003  -0.00003   2.04965
+    R7        2.04957   0.00002  -0.00000   0.00006   0.00005   2.04962
+    A1        1.94825   0.00008   0.00001   0.00056   0.00057   1.94882
+    A2        1.94899  -0.00001  -0.00003  -0.00013  -0.00015   1.94884
+    A3        1.94906  -0.00004   0.00003  -0.00025  -0.00022   1.94884
+    A4        1.87091  -0.00003  -0.00007   0.00006  -0.00001   1.87090
+    A5        1.87074  -0.00000   0.00006   0.00012   0.00017   1.87092
+    A6        1.87135  -0.00001  -0.00000  -0.00037  -0.00037   1.87098
+    A7        1.94825   0.00008   0.00001   0.00056   0.00057   1.94882
+    A8        1.94899  -0.00001  -0.00003  -0.00013  -0.00015   1.94884
+    A9        1.94906  -0.00004   0.00003  -0.00025  -0.00022   1.94884
+   A10        1.87091  -0.00003  -0.00007   0.00006  -0.00001   1.87090
+   A11        1.87074  -0.00000   0.00006   0.00012   0.00017   1.87092
+   A12        1.87135  -0.00001  -0.00000  -0.00037  -0.00037   1.87098
+    D1        2.09440   0.00001  -0.00000   0.00000  -0.00000   2.09440
+    D2       -2.09471   0.00003  -0.00011   0.00037   0.00026  -2.09444
+    D3        0.00049  -0.00002  -0.00011  -0.00036  -0.00047   0.00003
+    D4       -2.09471   0.00003  -0.00011   0.00037   0.00026  -2.09444
+    D5       -0.00063   0.00004  -0.00021   0.00074   0.00053  -0.00010
+    D6        2.09457  -0.00000  -0.00021   0.00001  -0.00020   2.09437
+    D7        0.00049  -0.00002  -0.00011  -0.00036  -0.00047   0.00003
+    D8        2.09457  -0.00000  -0.00021   0.00001  -0.00020   2.09437
+    D9       -2.09342  -0.00005  -0.00021  -0.00072  -0.00093  -2.09435
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000084     0.000450     YES
+ RMS     Force            0.000032     0.000300     YES
+ Maximum Displacement     0.000597     0.001800     YES
+ RMS     Displacement     0.000258     0.001200     YES
+ Predicted change in Energy=-1.164425D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5411         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0846         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0846         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6265         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.6691         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.673          -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.1955         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.1857         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.2205         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6265         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.6691         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.673          -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.1955         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.1857         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.2205         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            120.0003         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)           -120.0178         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)              0.0282         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)           -120.0178         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)             -0.0359         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)            120.0101         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)              0.0282         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)            120.0101         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)           -119.944          -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01622180 RMS(Int)=  0.02528540
+ Iteration  2 RMS(Cart)=  0.00045496 RMS(Int)=  0.02528155
+ Iteration  3 RMS(Cart)=  0.00001266 RMS(Int)=  0.02528154
+ Iteration  4 RMS(Cart)=  0.00000028 RMS(Int)=  0.02528154
+ Iteration  1 RMS(Cart)=  0.00958298 RMS(Int)=  0.01484905
+ Iteration  2 RMS(Cart)=  0.00564779 RMS(Int)=  0.01654929
+ Iteration  3 RMS(Cart)=  0.00332238 RMS(Int)=  0.01884246
+ Iteration  4 RMS(Cart)=  0.00195220 RMS(Int)=  0.02049014
+ Iteration  5 RMS(Cart)=  0.00114630 RMS(Int)=  0.02153580
+ Iteration  6 RMS(Cart)=  0.00067281 RMS(Int)=  0.02217231
+ Iteration  7 RMS(Cart)=  0.00039481 RMS(Int)=  0.02255292
+ Iteration  8 RMS(Cart)=  0.00023164 RMS(Int)=  0.02277853
+ Iteration  9 RMS(Cart)=  0.00013589 RMS(Int)=  0.02291166
+ Iteration 10 RMS(Cart)=  0.00007972 RMS(Int)=  0.02299002
+ Iteration 11 RMS(Cart)=  0.00004677 RMS(Int)=  0.02303608
+ Iteration 12 RMS(Cart)=  0.00002743 RMS(Int)=  0.02306312
+ Iteration 13 RMS(Cart)=  0.00001609 RMS(Int)=  0.02307900
+ Iteration 14 RMS(Cart)=  0.00000944 RMS(Int)=  0.02308832
+ Iteration 15 RMS(Cart)=  0.00000554 RMS(Int)=  0.02309378
+ Iteration 16 RMS(Cart)=  0.00000325 RMS(Int)=  0.02309699
+ Iteration 17 RMS(Cart)=  0.00000191 RMS(Int)=  0.02309887
+ Iteration 18 RMS(Cart)=  0.00000112 RMS(Int)=  0.02309997
+ Iteration 19 RMS(Cart)=  0.00000066 RMS(Int)=  0.02310062
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020503   -0.008039   -0.026146
+      2          6           0       -1.520503    0.008039   -0.026146
+      3          1           0        0.431768    0.901125   -0.452076
+      4          1           0        0.389115   -0.004193    0.993969
+      5          1           0        0.442878   -0.878857   -0.515748
+      6          1           0       -1.931768   -0.901125   -0.452076
+      7          1           0       -1.889115    0.004193    0.993969
+      8          1           0       -1.942878    0.878857   -0.515748
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541090   0.000000
+     3  H    1.084958   2.188694   0.000000
+     4  H    1.084677   2.165047   1.706595   0.000000
+     5  H    1.084635   2.209334   1.781155   1.745615   0.000000
+     6  H    2.188694   1.084958   2.972273   2.877852   2.375603
+     7  H    2.165047   1.084677   2.877852   2.278246   2.914998
+     8  H    2.209334   1.084635   2.375603   2.914998   2.963340
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706595   0.000000
+     8  H    1.781155   1.745615   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770545   -0.011620
+      2          6           0       -0.000000   -0.770545   -0.011620
+      3          1           0       -0.913405    1.172302   -0.437551
+      4          1           0       -0.007691    1.139097    1.008495
+      5          1           0        0.866364    1.201982   -0.501222
+      6          1           0        0.913405   -1.172302   -0.437551
+      7          1           0        0.007691   -1.139097    1.008495
+      8          1           0       -0.866364   -1.201982   -0.501222
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3182747          19.8245418          19.6324062
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2179606315 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999989   -0.000000   -0.000000   -0.004779 Ang=  -0.55 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2225011541     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000117693    0.008045231    0.009045940
+      2        6          -0.000117693   -0.008045231    0.009045940
+      3        1           0.000189012   -0.003354904   -0.007165749
+      4        1           0.000660066   -0.004279521    0.001196468
+      5        1          -0.000926500    0.003036002   -0.003076658
+      6        1          -0.000189012    0.003354904   -0.007165749
+      7        1          -0.000660066    0.004279521    0.001196468
+      8        1           0.000926500   -0.003036002   -0.003076658
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009045940 RMS     0.004554583
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007075083 RMS     0.002541099
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01335   0.05330   0.05965   0.05973   0.15179
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18942   0.21519
+     Eigenvalues ---    0.34600   0.41184   0.46380   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.02243378D-03 EMin= 1.33515662D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06257968 RMS(Int)=  0.00315044
+ Iteration  2 RMS(Cart)=  0.00294880 RMS(Int)=  0.00063980
+ Iteration  3 RMS(Cart)=  0.00000477 RMS(Int)=  0.00063979
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063979
+ Iteration  1 RMS(Cart)=  0.00001103 RMS(Int)=  0.00001694
+ Iteration  2 RMS(Cart)=  0.00000648 RMS(Int)=  0.00001889
+ Iteration  3 RMS(Cart)=  0.00000381 RMS(Int)=  0.00002151
+ Iteration  4 RMS(Cart)=  0.00000224 RMS(Int)=  0.00002339
+ Iteration  5 RMS(Cart)=  0.00000131 RMS(Int)=  0.00002459
+ Iteration  6 RMS(Cart)=  0.00000077 RMS(Int)=  0.00002531
+ ClnCor:  largest displacement from symmetrization is 2.15D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91224   0.00000   0.00000   0.00055   0.00055   2.91278
+    R2        2.05027   0.00007   0.00000  -0.00064  -0.00064   2.04963
+    R3        2.04974   0.00133   0.00000  -0.00034  -0.00034   2.04940
+    R4        2.04966  -0.00141   0.00000   0.00010   0.00010   2.04976
+    R5        2.05027   0.00007   0.00000  -0.00064  -0.00064   2.04963
+    R6        2.04974   0.00133   0.00000  -0.00034  -0.00034   2.04940
+    R7        2.04966  -0.00141   0.00000   0.00010   0.00010   2.04976
+    A1        1.95013   0.00030   0.00000   0.00043  -0.00082   1.94931
+    A2        1.91748   0.00217   0.00000   0.03039   0.03002   1.94750
+    A3        1.97988  -0.00245   0.00000  -0.02823  -0.02877   1.95112
+    A4        1.81051   0.00319   0.00000   0.05836   0.05735   1.86786
+    A5        1.92619  -0.00272   0.00000  -0.05226  -0.05358   1.87261
+    A6        1.87029   0.00009   0.00000   0.00017   0.00049   1.87078
+    A7        1.95013   0.00030   0.00000   0.00043  -0.00082   1.94931
+    A8        1.91748   0.00217   0.00000   0.03039   0.03002   1.94750
+    A9        1.97988  -0.00245   0.00000  -0.02823  -0.02877   1.95112
+   A10        1.81051   0.00319   0.00000   0.05836   0.05735   1.86786
+   A11        1.92619  -0.00272   0.00000  -0.05226  -0.05358   1.87261
+   A12        1.87029   0.00009   0.00000   0.00017   0.00049   1.87078
+    D1        2.26892  -0.00708   0.00000   0.00000   0.00001   2.26893
+    D2       -2.01467  -0.00169   0.00000   0.08994   0.09030  -1.92437
+    D3        0.07804  -0.00168   0.00000   0.09285   0.09245   0.17049
+    D4       -2.01467  -0.00169   0.00000   0.08994   0.09030  -1.92437
+    D5       -0.01508   0.00369   0.00000   0.17987   0.18060   0.16552
+    D6        2.07764   0.00371   0.00000   0.18279   0.18274   2.26038
+    D7        0.07804  -0.00168   0.00000   0.09285   0.09245   0.17049
+    D8        2.07764   0.00371   0.00000   0.18279   0.18274   2.26038
+    D9       -2.11283   0.00372   0.00000   0.18571   0.18488  -1.92795
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003148     0.000450     NO
+ RMS     Force            0.001487     0.000300     NO
+ Maximum Displacement     0.144072     0.001800     NO
+ RMS     Displacement     0.062739     0.001200     NO
+ Predicted change in Energy=-1.787579D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020687    0.001931   -0.001179
+      2          6           0       -1.520687   -0.001931   -0.001179
+      3          1           0        0.419203    0.916353   -0.427111
+      4          1           0        0.419837   -0.080433    1.003821
+      5          1           0        0.425412   -0.824422   -0.575532
+      6          1           0       -1.919203   -0.916353   -0.427111
+      7          1           0       -1.919837    0.080433    1.003821
+      8          1           0       -1.925412    0.824422   -0.575532
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541379   0.000000
+     3  H    1.084620   2.188112   0.000000
+     4  H    1.084495   2.186737   1.743889   0.000000
+     5  H    1.084686   2.189447   1.747102   1.745826   0.000000
+     6  H    2.188112   1.084620   2.971019   2.866607   2.351106
+     7  H    2.186737   1.084495   2.866607   2.345198   2.968723
+     8  H    2.189447   1.084686   2.351106   2.968723   2.871422
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743889   0.000000
+     8  H    1.747102   1.745826   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770689   -0.000524
+      2          6           0       -0.000000   -0.770689   -0.000524
+      3          1           0       -0.913420    1.171495   -0.426456
+      4          1           0        0.083363    1.169632    1.004476
+      5          1           0        0.827365    1.173343   -0.574877
+      6          1           0        0.913420   -1.171495   -0.426456
+      7          1           0       -0.083363   -1.169632    1.004476
+      8          1           0       -0.827365   -1.173343   -0.574877
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2828834          19.7257063          19.7187330
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2128919533 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999990    0.000000    0.000000    0.004395 Ang=   0.50 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242794853     A.U. after    9 cycles
+            NFock=  9  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000405461    0.000366191    0.000285617
+      2        6           0.000405461   -0.000366191    0.000285617
+      3        1          -0.000166690    0.000241747    0.000153693
+      4        1          -0.000067074   -0.000797806    0.000179872
+      5        1          -0.000260635    0.000370229   -0.000619182
+      6        1           0.000166690   -0.000241747    0.000153693
+      7        1           0.000067074    0.000797806    0.000179872
+      8        1           0.000260635   -0.000370229   -0.000619182
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000797806 RMS     0.000382062
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000899405 RMS     0.000328633
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.78D-03 DEPred=-1.79D-03 R= 9.95D-01
+ TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 2.1585D+00 1.2825D+00
+ Trust test= 9.95D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01349   0.05653   0.05685   0.05977   0.15172
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18924   0.21519
+     Eigenvalues ---    0.34635   0.41185   0.46319   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.24464982D-06 EMin= 1.34908911D-02
+ Quartic linear search produced a step of  0.21563.
+ Iteration  1 RMS(Cart)=  0.01376606 RMS(Int)=  0.00022435
+ Iteration  2 RMS(Cart)=  0.00014123 RMS(Int)=  0.00016877
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016877
+ Iteration  1 RMS(Cart)=  0.00000469 RMS(Int)=  0.00000720
+ Iteration  2 RMS(Cart)=  0.00000276 RMS(Int)=  0.00000802
+ Iteration  3 RMS(Cart)=  0.00000162 RMS(Int)=  0.00000914
+ Iteration  4 RMS(Cart)=  0.00000095 RMS(Int)=  0.00000994
+ ClnCor:  largest displacement from symmetrization is 6.56D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91278  -0.00090   0.00012  -0.00269  -0.00257   2.91021
+    R2        2.04963   0.00008  -0.00014   0.00025   0.00011   2.04974
+    R3        2.04940   0.00020  -0.00007  -0.00004  -0.00011   2.04928
+    R4        2.04976  -0.00005   0.00002   0.00058   0.00060   2.05036
+    R5        2.04963   0.00008  -0.00014   0.00025   0.00011   2.04974
+    R6        2.04940   0.00020  -0.00007  -0.00004  -0.00011   2.04928
+    R7        2.04976  -0.00005   0.00002   0.00058   0.00060   2.05036
+    A1        1.94931  -0.00019  -0.00018  -0.00111  -0.00161   1.94769
+    A2        1.94750  -0.00004   0.00647  -0.00094   0.00544   1.95294
+    A3        1.95112  -0.00036  -0.00620  -0.00099  -0.00734   1.94378
+    A4        1.86786   0.00032   0.01237   0.00140   0.01351   1.88137
+    A5        1.87261   0.00012  -0.01155   0.00111  -0.01081   1.86180
+    A6        1.87078   0.00020   0.00011   0.00077   0.00097   1.87175
+    A7        1.94931  -0.00019  -0.00018  -0.00111  -0.00161   1.94769
+    A8        1.94750  -0.00004   0.00647  -0.00094   0.00544   1.95294
+    A9        1.95112  -0.00036  -0.00620  -0.00099  -0.00734   1.94378
+   A10        1.86786   0.00032   0.01237   0.00140   0.01351   1.88137
+   A11        1.87261   0.00012  -0.01155   0.00111  -0.01081   1.86180
+   A12        1.87078   0.00020   0.00011   0.00077   0.00097   1.87175
+    D1        2.26893   0.00004   0.00000   0.00000   0.00000   2.26893
+    D2       -1.92437   0.00030   0.01947   0.00039   0.01995  -1.90442
+    D3        0.17049   0.00028   0.01993   0.00004   0.01986   0.19035
+    D4       -1.92437   0.00030   0.01947   0.00039   0.01995  -1.90442
+    D5        0.16552   0.00055   0.03894   0.00077   0.03990   0.20542
+    D6        2.26038   0.00053   0.03940   0.00043   0.03981   2.30019
+    D7        0.17049   0.00028   0.01993   0.00004   0.01986   0.19035
+    D8        2.26038   0.00053   0.03940   0.00043   0.03981   2.30019
+    D9       -1.92795   0.00051   0.03987   0.00008   0.03973  -1.88822
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000899     0.000450     NO
+ RMS     Force            0.000334     0.000300     NO
+ Maximum Displacement     0.031688     0.001800     NO
+ RMS     Displacement     0.013779     0.001200     NO
+ Predicted change in Energy=-6.062998D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019999    0.003909    0.004471
+      2          6           0       -1.519999   -0.003909    0.004471
+      3          1           0        0.414553    0.919978   -0.421756
+      4          1           0        0.424917   -0.097201    1.005379
+      5          1           0        0.419519   -0.812478   -0.588094
+      6          1           0       -1.914553   -0.919978   -0.421756
+      7          1           0       -1.924917    0.097201    1.005379
+      8          1           0       -1.919519    0.812478   -0.588094
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540019   0.000000
+     3  H    1.084677   2.185802   0.000000
+     4  H    1.084435   2.189342   1.752563   0.000000
+     5  H    1.085006   2.183266   1.740430   1.746656   0.000000
+     6  H    2.185802   1.084677   2.968194   2.861258   2.342459
+     7  H    2.189342   1.084435   2.861258   2.357861   2.977088
+     8  H    2.183266   1.085006   2.342459   2.977088   2.848084
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752563   0.000000
+     8  H    1.740430   1.746656   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770009    0.001987
+      2          6           0       -0.000000   -0.770009    0.001987
+      3          1           0       -0.914054    1.169209   -0.424240
+      4          1           0        0.103165    1.174408    1.002895
+      5          1           0        0.818405    1.165379   -0.590578
+      6          1           0        0.914054   -1.169209   -0.424240
+      7          1           0       -0.103165   -1.174408    1.002895
+      8          1           0       -0.818405   -1.165379   -0.590578
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1917507          19.7733940          19.7443100
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2307692640 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000871 Ang=   0.10 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243400256     A.U. after    8 cycles
+            NFock=  8  Conv=0.92D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000050077   -0.001113162   -0.001825169
+      2        6           0.000050077    0.001113162   -0.001825169
+      3        1           0.000040165    0.000841563    0.001840601
+      4        1           0.000009518   -0.000024144   -0.000034110
+      5        1          -0.000001839   -0.000048924    0.000018677
+      6        1          -0.000040165   -0.000841563    0.001840601
+      7        1          -0.000009518    0.000024144   -0.000034110
+      8        1           0.000001839    0.000048924    0.000018677
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001840601 RMS     0.000850251
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001580494 RMS     0.000466283
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.05D-05 DEPred=-6.06D-05 R= 9.99D-01
+ TightC=F SS=  1.41D+00  RLast= 9.33D-02 DXNew= 2.1585D+00 2.7992D-01
+ Trust test= 9.99D-01 RLast= 9.33D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01350   0.05630   0.05731   0.05988   0.15187
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18916   0.21502
+     Eigenvalues ---    0.34656   0.41185   0.46345   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.14534203D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99656    0.00344
+ Iteration  1 RMS(Cart)=  0.00021351 RMS(Int)=  0.00000024
+ Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000023
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000098
+ ClnCor:  largest displacement from symmetrization is 3.53D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91021  -0.00000   0.00001  -0.00010  -0.00009   2.91012
+    R2        2.04974   0.00000  -0.00000   0.00000   0.00000   2.04974
+    R3        2.04928  -0.00003   0.00000  -0.00005  -0.00005   2.04924
+    R4        2.05036   0.00003  -0.00000   0.00006   0.00006   2.05043
+    R5        2.04974   0.00000  -0.00000   0.00000   0.00000   2.04974
+    R6        2.04928  -0.00003   0.00000  -0.00005  -0.00005   2.04924
+    R7        2.05036   0.00003  -0.00000   0.00006   0.00006   2.05043
+    A1        1.94769   0.00007   0.00001   0.00051   0.00052   1.94821
+    A2        1.95294  -0.00027  -0.00002  -0.00001  -0.00003   1.95291
+    A3        1.94378   0.00025   0.00003  -0.00022  -0.00020   1.94358
+    A4        1.88137  -0.00055  -0.00005  -0.00001  -0.00005   1.88132
+    A5        1.86180   0.00053   0.00004   0.00011   0.00015   1.86195
+    A6        1.87175  -0.00002  -0.00000  -0.00040  -0.00040   1.87135
+    A7        1.94769   0.00007   0.00001   0.00051   0.00052   1.94821
+    A8        1.95294  -0.00027  -0.00002  -0.00001  -0.00003   1.95291
+    A9        1.94378   0.00025   0.00003  -0.00022  -0.00020   1.94358
+   A10        1.88137  -0.00055  -0.00005  -0.00001  -0.00005   1.88132
+   A11        1.86180   0.00053   0.00004   0.00011   0.00015   1.86195
+   A12        1.87175  -0.00002  -0.00000  -0.00040  -0.00040   1.87135
+    D1        2.26893   0.00158  -0.00000   0.00000  -0.00000   2.26893
+    D2       -1.90442   0.00073  -0.00007   0.00034   0.00027  -1.90415
+    D3        0.19035   0.00069  -0.00007  -0.00033  -0.00040   0.18995
+    D4       -1.90442   0.00073  -0.00007   0.00034   0.00027  -1.90415
+    D5        0.20542  -0.00011  -0.00014   0.00068   0.00054   0.20596
+    D6        2.30019  -0.00015  -0.00014   0.00001  -0.00013   2.30006
+    D7        0.19035   0.00069  -0.00007  -0.00033  -0.00040   0.18995
+    D8        2.30019  -0.00015  -0.00014   0.00001  -0.00013   2.30006
+    D9       -1.88822  -0.00019  -0.00014  -0.00067  -0.00080  -1.88903
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000077     0.000450     YES
+ RMS     Force            0.000031     0.000300     YES
+ Maximum Displacement     0.000505     0.001800     YES
+ RMS     Displacement     0.000213     0.001200     YES
+ Predicted change in Energy=-9.684059D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0844         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.085          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.085          -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5945         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.8953         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              111.3703         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              107.7948         -DE/DX =   -0.0006              !
+ ! A5    A(3,1,5)              106.6735         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.2434         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5945         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.8953         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              111.3703         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              107.7948         -DE/DX =   -0.0006              !
+ ! A11   A(6,2,8)              106.6735         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.2434         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            130.0003         -DE/DX =    0.0016              !
+ ! D2    D(3,1,2,7)           -109.1151         -DE/DX =    0.0007              !
+ ! D3    D(3,1,2,8)             10.9065         -DE/DX =    0.0007              !
+ ! D4    D(4,1,2,6)           -109.1151         -DE/DX =    0.0007              !
+ ! D5    D(4,1,2,7)             11.7695         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)            131.7911         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)             10.9065         -DE/DX =    0.0007              !
+ ! D8    D(5,1,2,7)            131.7911         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)           -108.1873         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01646696 RMS(Int)=  0.02528981
+ Iteration  2 RMS(Cart)=  0.00044149 RMS(Int)=  0.02528599
+ Iteration  3 RMS(Cart)=  0.00001275 RMS(Int)=  0.02528599
+ Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.02528599
+ Iteration  1 RMS(Cart)=  0.00972160 RMS(Int)=  0.01485899
+ Iteration  2 RMS(Cart)=  0.00572869 RMS(Int)=  0.01656036
+ Iteration  3 RMS(Cart)=  0.00337076 RMS(Int)=  0.01885618
+ Iteration  4 RMS(Cart)=  0.00198152 RMS(Int)=  0.02050697
+ Iteration  5 RMS(Cart)=  0.00116420 RMS(Int)=  0.02155539
+ Iteration  6 RMS(Cart)=  0.00068377 RMS(Int)=  0.02219407
+ Iteration  7 RMS(Cart)=  0.00040152 RMS(Int)=  0.02257627
+ Iteration  8 RMS(Cart)=  0.00023575 RMS(Int)=  0.02280301
+ Iteration  9 RMS(Cart)=  0.00013841 RMS(Int)=  0.02293690
+ Iteration 10 RMS(Cart)=  0.00008126 RMS(Int)=  0.02301578
+ Iteration 11 RMS(Cart)=  0.00004770 RMS(Int)=  0.02306217
+ Iteration 12 RMS(Cart)=  0.00002801 RMS(Int)=  0.02308943
+ Iteration 13 RMS(Cart)=  0.00001644 RMS(Int)=  0.02310545
+ Iteration 14 RMS(Cart)=  0.00000965 RMS(Int)=  0.02311486
+ Iteration 15 RMS(Cart)=  0.00000567 RMS(Int)=  0.02312038
+ Iteration 16 RMS(Cart)=  0.00000333 RMS(Int)=  0.02312362
+ Iteration 17 RMS(Cart)=  0.00000195 RMS(Int)=  0.02312553
+ Iteration 18 RMS(Cart)=  0.00000115 RMS(Int)=  0.02312665
+ Iteration 19 RMS(Cart)=  0.00000067 RMS(Int)=  0.02312730
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019973   -0.005068   -0.022850
+      2          6           0       -1.519973    0.005068   -0.022850
+      3          1           0        0.427016    0.939711   -0.367692
+      4          1           0        0.391995   -0.104364    0.990953
+      5          1           0        0.441072   -0.821444   -0.600411
+      6          1           0       -1.927016   -0.939711   -0.367692
+      7          1           0       -1.891995    0.104364    0.990953
+      8          1           0       -1.941072    0.821444   -0.600411
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539979   0.000000
+     3  H    1.084992   2.187061   0.000000
+     4  H    1.084462   2.166886   1.713836   0.000000
+     5  H    1.085067   2.205083   1.776520   1.746153   0.000000
+     6  H    2.187061   1.084992   3.012257   2.814521   2.382432
+     7  H    2.166886   1.084462   2.814521   2.293509   2.971996
+     8  H    2.205083   1.085067   2.382432   2.971996   2.893733
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713836   0.000000
+     8  H    1.776520   1.746153   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769989   -0.010156
+      2          6           0       -0.000000   -0.769989   -0.010156
+      3          1           0       -0.947437    1.170805   -0.354997
+      4          1           0        0.096846    1.142658    1.003647
+      5          1           0        0.813587    1.196452   -0.587716
+      6          1           0        0.947437   -1.170805   -0.354997
+      7          1           0       -0.096846   -1.142658    1.003647
+      8          1           0       -0.813587   -1.196452   -0.587716
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2434282          19.8248932          19.6861293
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2299192207 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999992   -0.000000   -0.000000   -0.003953 Ang=  -0.45 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2235198407     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000101016    0.005117048    0.007561806
+      2        6           0.000101016   -0.005117048    0.007561806
+      3        1           0.000008813   -0.001994387   -0.005608999
+      4        1           0.000538775   -0.004330757    0.000781758
+      5        1          -0.000818804    0.003340107   -0.002734565
+      6        1          -0.000008813    0.001994387   -0.005608999
+      7        1          -0.000538775    0.004330757    0.000781758
+      8        1           0.000818804   -0.003340107   -0.002734565
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007561806 RMS     0.003626009
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005453116 RMS     0.002143482
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01347   0.05393   0.05935   0.05972   0.15198
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18933   0.21484
+     Eigenvalues ---    0.34680   0.41186   0.46345   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.93355523D-03 EMin= 1.34668011D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06204436 RMS(Int)=  0.00309868
+ Iteration  2 RMS(Cart)=  0.00286710 RMS(Int)=  0.00062508
+ Iteration  3 RMS(Cart)=  0.00000398 RMS(Int)=  0.00062507
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062507
+ Iteration  1 RMS(Cart)=  0.00001437 RMS(Int)=  0.00002180
+ Iteration  2 RMS(Cart)=  0.00000845 RMS(Int)=  0.00002430
+ Iteration  3 RMS(Cart)=  0.00000497 RMS(Int)=  0.00002767
+ Iteration  4 RMS(Cart)=  0.00000292 RMS(Int)=  0.00003010
+ Iteration  5 RMS(Cart)=  0.00000172 RMS(Int)=  0.00003164
+ Iteration  6 RMS(Cart)=  0.00000101 RMS(Int)=  0.00003258
+ Iteration  7 RMS(Cart)=  0.00000059 RMS(Int)=  0.00003315
+ ClnCor:  largest displacement from symmetrization is 2.02D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91014  -0.00039   0.00000  -0.00287  -0.00287   2.90726
+    R2        2.05034   0.00005   0.00000  -0.00038  -0.00038   2.04996
+    R3        2.04934   0.00131   0.00000  -0.00005  -0.00005   2.04928
+    R4        2.05048  -0.00138   0.00000   0.00029   0.00029   2.05077
+    R5        2.05034   0.00005   0.00000  -0.00038  -0.00038   2.04996
+    R6        2.04934   0.00131   0.00000  -0.00005  -0.00005   2.04928
+    R7        2.05048  -0.00138   0.00000   0.00029   0.00029   2.05077
+    A1        1.94918   0.00001   0.00000  -0.00042  -0.00163   1.94755
+    A2        1.92159   0.00170   0.00000   0.02900   0.02866   1.95025
+    A3        1.97472  -0.00193   0.00000  -0.02910  -0.02963   1.94508
+    A4        1.82157   0.00277   0.00000   0.05798   0.05704   1.87861
+    A5        1.91812  -0.00225   0.00000  -0.05107  -0.05240   1.86572
+    A6        1.87086   0.00010   0.00000   0.00115   0.00146   1.87232
+    A7        1.94918   0.00001   0.00000  -0.00042  -0.00163   1.94755
+    A8        1.92159   0.00170   0.00000   0.02900   0.02866   1.95025
+    A9        1.97472  -0.00193   0.00000  -0.02910  -0.02963   1.94508
+   A10        1.82157   0.00277   0.00000   0.05798   0.05704   1.87861
+   A11        1.91812  -0.00225   0.00000  -0.05107  -0.05240   1.86572
+   A12        1.87086   0.00010   0.00000   0.00115   0.00146   1.87232
+    D1        2.44346  -0.00545   0.00000   0.00000   0.00001   2.44346
+    D2       -1.82463  -0.00099   0.00000   0.08886   0.08921  -1.73542
+    D3        0.26827  -0.00096   0.00000   0.09128   0.09087   0.35914
+    D4       -1.82463  -0.00099   0.00000   0.08886   0.08921  -1.73542
+    D5        0.19048   0.00346   0.00000   0.17771   0.17841   0.36888
+    D6        2.28337   0.00350   0.00000   0.18013   0.18007   2.46344
+    D7        0.26827  -0.00096   0.00000   0.09128   0.09087   0.35914
+    D8        2.28337   0.00350   0.00000   0.18013   0.18007   2.46344
+    D9       -1.90692   0.00354   0.00000   0.18256   0.18173  -1.72519
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003029     0.000450     NO
+ RMS     Force            0.001448     0.000300     NO
+ Maximum Displacement     0.143728     0.001800     NO
+ RMS     Displacement     0.062184     0.001200     NO
+ Predicted change in Energy=-1.726744D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019224    0.002834    0.002954
+      2          6           0       -1.519224   -0.002834    0.002954
+      3          1           0        0.414825    0.952173   -0.342042
+      4          1           0        0.421586   -0.180422    0.993166
+      5          1           0        0.418816   -0.762895   -0.654078
+      6          1           0       -1.914825   -0.952173   -0.342042
+      7          1           0       -1.921586    0.180422    0.993166
+      8          1           0       -1.918816    0.762895   -0.654078
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.538458   0.000000
+     3  H    1.084790   2.184400   0.000000
+     4  H    1.084434   2.186047   1.750885   0.000000
+     5  H    1.085221   2.182975   1.743227   1.747197   0.000000
+     6  H    2.184400   1.084790   3.008954   2.799499   2.362006
+     7  H    2.186047   1.084434   2.799499   2.370793   3.013427
+     8  H    2.182975   1.085221   2.362006   3.013427   2.791515
+                    6          7          8
+     6  H    0.000000
+     7  H    1.750885   0.000000
+     8  H    1.743227   1.747197   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769229    0.001313
+      2          6           0       -0.000000   -0.769229    0.001313
+      3          1           0       -0.947876    1.168325   -0.343684
+      4          1           0        0.184737    1.170913    0.991525
+      5          1           0        0.767195    1.165997   -0.655719
+      6          1           0        0.947876   -1.168325   -0.343684
+      7          1           0       -0.184737   -1.170913    0.991525
+      8          1           0       -0.767195   -1.165997   -0.655719
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1409059          19.8012888          19.7855985
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2478507574 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999994   -0.000000   -0.000000    0.003486 Ang=   0.40 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252161081     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000336624   -0.000643637   -0.001417684
+      2        6           0.000336624    0.000643637   -0.001417684
+      3        1          -0.000130388    0.000780864    0.001800287
+      4        1          -0.000041218   -0.000685364    0.000092236
+      5        1          -0.000242448    0.000389957   -0.000474839
+      6        1           0.000130388   -0.000780864    0.001800287
+      7        1           0.000041218    0.000685364    0.000092236
+      8        1           0.000242448   -0.000389957   -0.000474839
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001800287 RMS     0.000781102
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001410593 RMS     0.000500049
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.70D-03 DEPred=-1.73D-03 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 4.21D-01 DXNew= 2.1585D+00 1.2641D+00
+ Trust test= 9.82D-01 RLast= 4.21D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01389   0.05655   0.05717   0.05992   0.15180
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18917   0.21488
+     Eigenvalues ---    0.34659   0.41185   0.46280   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.51109764D-06 EMin= 1.38943353D-02
+ Quartic linear search produced a step of  0.18264.
+ Iteration  1 RMS(Cart)=  0.01152142 RMS(Int)=  0.00017090
+ Iteration  2 RMS(Cart)=  0.00009785 RMS(Int)=  0.00013585
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013585
+ Iteration  1 RMS(Cart)=  0.00000416 RMS(Int)=  0.00000631
+ Iteration  2 RMS(Cart)=  0.00000245 RMS(Int)=  0.00000703
+ Iteration  3 RMS(Cart)=  0.00000144 RMS(Int)=  0.00000801
+ Iteration  4 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000871
+ ClnCor:  largest displacement from symmetrization is 4.48D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90726  -0.00075  -0.00052  -0.00202  -0.00254   2.90472
+    R2        2.04996   0.00006  -0.00007   0.00018   0.00011   2.05007
+    R3        2.04928   0.00018  -0.00001  -0.00000  -0.00001   2.04927
+    R4        2.05077  -0.00008   0.00005   0.00039   0.00044   2.05121
+    R5        2.04996   0.00006  -0.00007   0.00018   0.00011   2.05007
+    R6        2.04928   0.00018  -0.00001  -0.00000  -0.00001   2.04927
+    R7        2.05077  -0.00008   0.00005   0.00039   0.00044   2.05121
+    A1        1.94755  -0.00014  -0.00030  -0.00052  -0.00108   1.94647
+    A2        1.95025  -0.00026   0.00523  -0.00065   0.00451   1.95475
+    A3        1.94508  -0.00008  -0.00541  -0.00112  -0.00665   1.93844
+    A4        1.87861  -0.00020   0.01042   0.00084   0.01106   1.88967
+    A5        1.86572   0.00056  -0.00957   0.00099  -0.00887   1.85685
+    A6        1.87232   0.00017   0.00027   0.00062   0.00096   1.87328
+    A7        1.94755  -0.00014  -0.00030  -0.00052  -0.00108   1.94647
+    A8        1.95025  -0.00026   0.00523  -0.00065   0.00451   1.95475
+    A9        1.94508  -0.00008  -0.00541  -0.00112  -0.00665   1.93844
+   A10        1.87861  -0.00020   0.01042   0.00084   0.01106   1.88967
+   A11        1.86572   0.00056  -0.00957   0.00099  -0.00887   1.85685
+   A12        1.87232   0.00017   0.00027   0.00062   0.00096   1.87328
+    D1        2.44346   0.00141   0.00000   0.00000   0.00000   2.44347
+    D2       -1.73542   0.00088   0.01629   0.00026   0.01663  -1.71879
+    D3        0.35914   0.00086   0.01660  -0.00015   0.01635   0.37549
+    D4       -1.73542   0.00088   0.01629   0.00026   0.01663  -1.71879
+    D5        0.36888   0.00034   0.03258   0.00053   0.03326   0.40215
+    D6        2.46344   0.00032   0.03289   0.00011   0.03298   2.49642
+    D7        0.35914   0.00086   0.01660  -0.00015   0.01635   0.37549
+    D8        2.46344   0.00032   0.03289   0.00011   0.03298   2.49642
+    D9       -1.72519   0.00030   0.03319  -0.00031   0.03270  -1.69249
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000751     0.000450     NO
+ RMS     Force            0.000284     0.000300     YES
+ Maximum Displacement     0.026280     0.001800     NO
+ RMS     Displacement     0.011531     0.001200     NO
+ Predicted change in Energy=-4.331153D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018545    0.004241    0.007829
+      2          6           0       -1.518545   -0.004241    0.007829
+      3          1           0        0.411335    0.954755   -0.337333
+      4          1           0        0.425866   -0.194329    0.993041
+      5          1           0        0.412850   -0.752066   -0.663537
+      6          1           0       -1.911335   -0.954755   -0.337333
+      7          1           0       -1.925866    0.194329    0.993041
+      8          1           0       -1.912850    0.752066   -0.663537
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537112   0.000000
+     3  H    1.084849   2.182485   0.000000
+     4  H    1.084427   2.188037   1.757981   0.000000
+     5  H    1.085454   2.177214   1.737714   1.747996   0.000000
+     6  H    2.182485   1.084849   3.006828   2.794753   2.355701
+     7  H    2.188037   1.084427   2.794753   2.383631   3.018196
+     8  H    2.177214   1.085454   2.355701   3.018196   2.769711
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757981   0.000000
+     8  H    1.737714   1.747996   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768556    0.003480
+      2          6           0       -0.000000   -0.768556    0.003480
+      3          1           0       -0.948332    1.166585   -0.341682
+      4          1           0        0.200814    1.174776    0.988691
+      5          1           0        0.758471    1.158683   -0.667886
+      6          1           0        0.948332   -1.166585   -0.341682
+      7          1           0       -0.200814   -1.174776    0.988691
+      8          1           0       -0.758471   -1.158683   -0.667886
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0610966          19.8492112          19.8092003
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2656696381 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000621 Ang=   0.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252591195     A.U. after    8 cycles
+            NFock=  8  Conv=0.73D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000028509   -0.001614470   -0.003173722
+      2        6           0.000028509    0.001614470   -0.003173722
+      3        1           0.000028320    0.001148608    0.003190398
+      4        1           0.000023431   -0.000015868   -0.000032301
+      5        1           0.000000031   -0.000044827    0.000015626
+      6        1          -0.000028320   -0.001148608    0.003190398
+      7        1          -0.000023431    0.000015868   -0.000032301
+      8        1          -0.000000031    0.000044827    0.000015626
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003190398 RMS     0.001419585
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002651259 RMS     0.000781288
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.30D-05 DEPred=-4.33D-05 R= 9.93D-01
+ TightC=F SS=  1.41D+00  RLast= 7.73D-02 DXNew= 2.1585D+00 2.3202D-01
+ Trust test= 9.93D-01 RLast= 7.73D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01397   0.05609   0.05782   0.06003   0.15193
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18906   0.21460
+     Eigenvalues ---    0.34717   0.41189   0.46305   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.61402442D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99596    0.00404
+ Iteration  1 RMS(Cart)=  0.00017749 RMS(Int)=  0.00000038
+ Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000038
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 4.64D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90472   0.00002   0.00001  -0.00003  -0.00002   2.90470
+    R2        2.05007   0.00000  -0.00000   0.00000   0.00000   2.05007
+    R3        2.04927  -0.00002   0.00000  -0.00003  -0.00003   2.04924
+    R4        2.05121   0.00002  -0.00000   0.00005   0.00005   2.05126
+    R5        2.05007   0.00000  -0.00000   0.00000   0.00000   2.05007
+    R6        2.04927  -0.00002   0.00000  -0.00003  -0.00003   2.04924
+    R7        2.05121   0.00002  -0.00000   0.00005   0.00005   2.05126
+    A1        1.94647   0.00005   0.00000   0.00037   0.00038   1.94685
+    A2        1.95475  -0.00044  -0.00002   0.00009   0.00007   1.95483
+    A3        1.93844   0.00044   0.00003  -0.00018  -0.00015   1.93828
+    A4        1.88967  -0.00090  -0.00004  -0.00005  -0.00009   1.88958
+    A5        1.85685   0.00091   0.00004   0.00011   0.00015   1.85700
+    A6        1.87328  -0.00002  -0.00000  -0.00037  -0.00037   1.87291
+    A7        1.94647   0.00005   0.00000   0.00037   0.00038   1.94685
+    A8        1.95475  -0.00044  -0.00002   0.00009   0.00007   1.95483
+    A9        1.93844   0.00044   0.00003  -0.00018  -0.00015   1.93828
+   A10        1.88967  -0.00090  -0.00004  -0.00005  -0.00009   1.88958
+   A11        1.85685   0.00091   0.00004   0.00011   0.00015   1.85700
+   A12        1.87328  -0.00002  -0.00000  -0.00037  -0.00037   1.87291
+    D1        2.44347   0.00265  -0.00000   0.00000  -0.00000   2.44346
+    D2       -1.71879   0.00121  -0.00007   0.00027   0.00020  -1.71858
+    D3        0.37549   0.00119  -0.00007  -0.00026  -0.00033   0.37516
+    D4       -1.71879   0.00121  -0.00007   0.00027   0.00020  -1.71858
+    D5        0.40215  -0.00023  -0.00013   0.00054   0.00040   0.40255
+    D6        2.49642  -0.00025  -0.00013   0.00000  -0.00013   2.49629
+    D7        0.37549   0.00119  -0.00007  -0.00026  -0.00033   0.37516
+    D8        2.49642  -0.00025  -0.00013   0.00000  -0.00013   2.49629
+    D9       -1.69249  -0.00027  -0.00013  -0.00053  -0.00066  -1.69315
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000056     0.000450     YES
+ RMS     Force            0.000027     0.000300     YES
+ Maximum Displacement     0.000371     0.001800     YES
+ RMS     Displacement     0.000177     0.001200     YES
+ Predicted change in Energy=-6.410256D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0848         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0844         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0855         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0848         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0855         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5244         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.9992         -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              111.0642         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.27           -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.3898         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.3311         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5244         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.9992         -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              111.0642         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.27           -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.3898         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.3311         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            140.0003         -DE/DX =    0.0027              !
+ ! D2    D(3,1,2,7)            -98.4792         -DE/DX =    0.0012              !
+ ! D3    D(3,1,2,8)             21.514          -DE/DX =    0.0012              !
+ ! D4    D(4,1,2,6)            -98.4792         -DE/DX =    0.0012              !
+ ! D5    D(4,1,2,7)             23.0414         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            143.0345         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)             21.514          -DE/DX =    0.0012              !
+ ! D8    D(5,1,2,7)            143.0345         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            -96.9723         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01667278 RMS(Int)=  0.02529930
+ Iteration  2 RMS(Cart)=  0.00043077 RMS(Int)=  0.02529552
+ Iteration  3 RMS(Cart)=  0.00001285 RMS(Int)=  0.02529552
+ Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.02529552
+ Iteration  1 RMS(Cart)=  0.00984081 RMS(Int)=  0.01487712
+ Iteration  2 RMS(Cart)=  0.00580047 RMS(Int)=  0.01658009
+ Iteration  3 RMS(Cart)=  0.00341502 RMS(Int)=  0.01888041
+ Iteration  4 RMS(Cart)=  0.00200911 RMS(Int)=  0.02053628
+ Iteration  5 RMS(Cart)=  0.00118146 RMS(Int)=  0.02158908
+ Iteration  6 RMS(Cart)=  0.00069457 RMS(Int)=  0.02223112
+ Iteration  7 RMS(Cart)=  0.00040827 RMS(Int)=  0.02261575
+ Iteration  8 RMS(Cart)=  0.00023996 RMS(Int)=  0.02284417
+ Iteration  9 RMS(Cart)=  0.00014102 RMS(Int)=  0.02297921
+ Iteration 10 RMS(Cart)=  0.00008288 RMS(Int)=  0.02305883
+ Iteration 11 RMS(Cart)=  0.00004871 RMS(Int)=  0.02310572
+ Iteration 12 RMS(Cart)=  0.00002862 RMS(Int)=  0.02313330
+ Iteration 13 RMS(Cart)=  0.00001682 RMS(Int)=  0.02314952
+ Iteration 14 RMS(Cart)=  0.00000988 RMS(Int)=  0.02315906
+ Iteration 15 RMS(Cart)=  0.00000581 RMS(Int)=  0.02316466
+ Iteration 16 RMS(Cart)=  0.00000341 RMS(Int)=  0.02316796
+ Iteration 17 RMS(Cart)=  0.00000201 RMS(Int)=  0.02316989
+ Iteration 18 RMS(Cart)=  0.00000118 RMS(Int)=  0.02317103
+ Iteration 19 RMS(Cart)=  0.00000069 RMS(Int)=  0.02317170
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018549   -0.002820   -0.020326
+      2          6           0       -1.518549    0.002820   -0.020326
+      3          1           0        0.421385    0.970372   -0.281489
+      4          1           0        0.392493   -0.199765    0.978394
+      5          1           0        0.437186   -0.759402   -0.676579
+      6          1           0       -1.921385   -0.970372   -0.281489
+      7          1           0       -1.892493    0.199765    0.978394
+      8          1           0       -1.937186    0.759402   -0.676579
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537108   0.000000
+     3  H    1.085167   2.183507   0.000000
+     4  H    1.084465   2.165771   1.719698   0.000000
+     5  H    1.085514   2.199216   1.774391   1.747606   0.000000
+     6  H    2.183507   1.085167   3.042213   2.745026   2.400721
+     7  H    2.165771   1.084465   2.745026   2.319651   3.014355
+     8  H    2.199216   1.085514   2.400721   3.014355   2.818583
+                    6          7          8
+     6  H    0.000000
+     7  H    1.719698   0.000000
+     8  H    1.774391   1.747606   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768554   -0.009034
+      2          6           0       -0.000000   -0.768554   -0.009034
+      3          1           0       -0.974664    1.167816   -0.270197
+      4          1           0        0.195571    1.143218    0.989687
+      5          1           0        0.755040    1.189965   -0.665286
+      6          1           0        0.974664   -1.167816   -0.270197
+      7          1           0       -0.195571   -1.143218    0.989687
+      8          1           0       -0.755040   -1.189965   -0.665286
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0940606          19.8742066          19.7763813
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2633561766 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999995   -0.000000   -0.000000   -0.003114 Ang=  -0.36 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2248991058     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000230811    0.003078466    0.006416697
+      2        6           0.000230811   -0.003078466    0.006416697
+      3        1          -0.000125111   -0.001143546   -0.004528574
+      4        1           0.000416471   -0.004317638    0.000421044
+      5        1          -0.000698295    0.003565394   -0.002309167
+      6        1           0.000125111    0.001143546   -0.004528574
+      7        1          -0.000416471    0.004317638    0.000421044
+      8        1           0.000698295   -0.003565394   -0.002309167
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006416697 RMS     0.003028479
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004345463 RMS     0.001883642
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01395   0.05450   0.05917   0.05988   0.15212
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18921   0.21444
+     Eigenvalues ---    0.34750   0.41189   0.46305   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73060975D-03 EMin= 1.39477429D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05978530 RMS(Int)=  0.00287499
+ Iteration  2 RMS(Cart)=  0.00263125 RMS(Int)=  0.00057790
+ Iteration  3 RMS(Cart)=  0.00000283 RMS(Int)=  0.00057790
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057790
+ Iteration  1 RMS(Cart)=  0.00001599 RMS(Int)=  0.00002405
+ Iteration  2 RMS(Cart)=  0.00000941 RMS(Int)=  0.00002680
+ Iteration  3 RMS(Cart)=  0.00000554 RMS(Int)=  0.00003052
+ Iteration  4 RMS(Cart)=  0.00000326 RMS(Int)=  0.00003321
+ Iteration  5 RMS(Cart)=  0.00000192 RMS(Int)=  0.00003492
+ Iteration  6 RMS(Cart)=  0.00000113 RMS(Int)=  0.00003596
+ Iteration  7 RMS(Cart)=  0.00000067 RMS(Int)=  0.00003659
+ ClnCor:  largest displacement from symmetrization is 1.69D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90471  -0.00064   0.00000  -0.00504  -0.00504   2.89968
+    R2        2.05067   0.00002   0.00000  -0.00020  -0.00020   2.05046
+    R3        2.04934   0.00132   0.00000   0.00035   0.00035   2.04969
+    R4        2.05132  -0.00136   0.00000   0.00027   0.00027   2.05159
+    R5        2.05067   0.00002   0.00000  -0.00020  -0.00020   2.05046
+    R6        2.04934   0.00132   0.00000   0.00035   0.00035   2.04969
+    R7        2.05132  -0.00136   0.00000   0.00027   0.00027   2.05159
+    A1        1.94757  -0.00018   0.00000  -0.00108  -0.00220   1.94538
+    A2        1.92355   0.00128   0.00000   0.02732   0.02702   1.95057
+    A3        1.96949  -0.00147   0.00000  -0.02898  -0.02949   1.94000
+    A4        1.83020   0.00253   0.00000   0.05582   0.05498   1.88517
+    A5        1.91389  -0.00195   0.00000  -0.04849  -0.04974   1.86415
+    A6        1.87255   0.00011   0.00000   0.00182   0.00211   1.87467
+    A7        1.94757  -0.00018   0.00000  -0.00108  -0.00220   1.94538
+    A8        1.92355   0.00128   0.00000   0.02732   0.02702   1.95057
+    A9        1.96949  -0.00147   0.00000  -0.02898  -0.02949   1.94000
+   A10        1.83020   0.00253   0.00000   0.05582   0.05498   1.88517
+   A11        1.91389  -0.00195   0.00000  -0.04849  -0.04974   1.86415
+   A12        1.87255   0.00011   0.00000   0.00182   0.00211   1.87467
+    D1        2.61799  -0.00435   0.00000   0.00000   0.00001   2.61800
+    D2       -1.63922  -0.00054   0.00000   0.08514   0.08546  -1.55376
+    D3        0.45371  -0.00050   0.00000   0.08718   0.08680   0.54051
+    D4       -1.63922  -0.00054   0.00000   0.08514   0.08546  -1.55376
+    D5        0.38675   0.00326   0.00000   0.17028   0.17091   0.55766
+    D6        2.47968   0.00331   0.00000   0.17232   0.17225   2.65194
+    D7        0.45371  -0.00050   0.00000   0.08718   0.08680   0.54051
+    D8        2.47968   0.00331   0.00000   0.17232   0.17225   2.65194
+    D9       -1.71057   0.00335   0.00000   0.17437   0.17360  -1.53697
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002906     0.000450     NO
+ RMS     Force            0.001408     0.000300     NO
+ Maximum Displacement     0.138104     0.001800     NO
+ RMS     Displacement     0.059892     0.001200     NO
+ Predicted change in Energy=-1.586504D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.017216    0.002893    0.005212
+      2          6           0       -1.517216   -0.002893    0.005212
+      3          1           0        0.410538    0.979798   -0.256147
+      4          1           0        0.420347   -0.272847    0.973672
+      5          1           0        0.411653   -0.699356   -0.722737
+      6          1           0       -1.910538   -0.979798   -0.256147
+      7          1           0       -1.920347    0.272847    0.973672
+      8          1           0       -1.911653    0.699356   -0.722737
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534442   0.000000
+     3  H    1.085059   2.179501   0.000000
+     4  H    1.084648   2.182874   1.755468   0.000000
+     5  H    1.085654   2.176121   1.742775   1.749225   0.000000
+     6  H    2.179501   1.085059   3.037665   2.728601   2.385147
+     7  H    2.182874   1.084648   2.728601   2.403463   3.043222
+     8  H    2.176121   1.085654   2.385147   3.043222   2.711852
+                    6          7          8
+     6  H    0.000000
+     7  H    1.755468   0.000000
+     8  H    1.742775   1.749225   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767221    0.002317
+      2          6           0       -0.000000   -0.767221    0.002317
+      3          1           0       -0.975414    1.164225   -0.259043
+      4          1           0        0.277258    1.169310    0.970776
+      5          1           0        0.703732    1.159007   -0.725633
+      6          1           0        0.975414   -1.164225   -0.259043
+      7          1           0       -0.277258   -1.169310    0.970776
+      8          1           0       -0.703732   -1.159007   -0.725633
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9466314          19.9017892          19.8819651
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2960227408 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999997   -0.000000    0.000000    0.002526 Ang=   0.29 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264445862     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000167960   -0.000859439   -0.002244483
+      2        6           0.000167960    0.000859439   -0.002244483
+      3        1          -0.000085906    0.000762641    0.002574976
+      4        1          -0.000031953   -0.000549616   -0.000009326
+      5        1          -0.000167493    0.000394905   -0.000321167
+      6        1           0.000085906   -0.000762641    0.002574976
+      7        1           0.000031953    0.000549616   -0.000009326
+      8        1           0.000167493   -0.000394905   -0.000321167
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002574976 RMS     0.001065144
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002013856 RMS     0.000627075
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.55D-03 DEPred=-1.59D-03 R= 9.74D-01
+ TightC=F SS=  1.41D+00  RLast= 4.03D-01 DXNew= 2.1585D+00 1.2097D+00
+ Trust test= 9.74D-01 RLast= 4.03D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01456   0.05653   0.05765   0.06012   0.15189
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18906   0.21457
+     Eigenvalues ---    0.34700   0.41187   0.46243   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.06728978D-06 EMin= 1.45622776D-02
+ Quartic linear search produced a step of  0.14742.
+ Iteration  1 RMS(Cart)=  0.00891019 RMS(Int)=  0.00011611
+ Iteration  2 RMS(Cart)=  0.00005793 RMS(Int)=  0.00009802
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009802
+ Iteration  1 RMS(Cart)=  0.00000341 RMS(Int)=  0.00000512
+ Iteration  2 RMS(Cart)=  0.00000201 RMS(Int)=  0.00000571
+ Iteration  3 RMS(Cart)=  0.00000118 RMS(Int)=  0.00000651
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000708
+ ClnCor:  largest displacement from symmetrization is 2.28D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89968  -0.00045  -0.00074  -0.00102  -0.00177   2.89791
+    R2        2.05046   0.00004  -0.00003   0.00009   0.00006   2.05053
+    R3        2.04969   0.00012   0.00005  -0.00010  -0.00005   2.04963
+    R4        2.05159  -0.00010   0.00004   0.00020   0.00024   2.05182
+    R5        2.05046   0.00004  -0.00003   0.00009   0.00006   2.05053
+    R6        2.04969   0.00012   0.00005  -0.00010  -0.00005   2.04963
+    R7        2.05159  -0.00010   0.00004   0.00020   0.00024   2.05182
+    A1        1.94538  -0.00010  -0.00032  -0.00019  -0.00070   1.94468
+    A2        1.95057  -0.00037   0.00398  -0.00039   0.00354   1.95411
+    A3        1.94000   0.00015  -0.00435  -0.00073  -0.00516   1.93484
+    A4        1.88517  -0.00046   0.00810   0.00042   0.00838   1.89355
+    A5        1.86415   0.00070  -0.00733   0.00059  -0.00696   1.85719
+    A6        1.87467   0.00011   0.00031   0.00039   0.00075   1.87542
+    A7        1.94538  -0.00010  -0.00032  -0.00019  -0.00070   1.94468
+    A8        1.95057  -0.00037   0.00398  -0.00039   0.00354   1.95411
+    A9        1.94000   0.00015  -0.00435  -0.00073  -0.00516   1.93484
+   A10        1.88517  -0.00046   0.00810   0.00042   0.00838   1.89355
+   A11        1.86415   0.00070  -0.00733   0.00059  -0.00696   1.85719
+   A12        1.87467   0.00011   0.00031   0.00039   0.00075   1.87542
+    D1        2.61800   0.00201   0.00000   0.00000   0.00000   2.61800
+    D2       -1.55376   0.00110   0.01260   0.00013   0.01278  -1.54098
+    D3        0.54051   0.00109   0.01280  -0.00014   0.01259   0.55311
+    D4       -1.55376   0.00110   0.01260   0.00013   0.01278  -1.54098
+    D5        0.55766   0.00018   0.02520   0.00026   0.02557   0.58323
+    D6        2.65194   0.00018   0.02539  -0.00000   0.02538   2.67732
+    D7        0.54051   0.00109   0.01280  -0.00014   0.01259   0.55311
+    D8        2.65194   0.00018   0.02539  -0.00000   0.02538   2.67732
+    D9       -1.53697   0.00017   0.02559  -0.00027   0.02519  -1.51178
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000454     0.000450     NO
+ RMS     Force            0.000206     0.000300     YES
+ Maximum Displacement     0.020166     0.001800     NO
+ RMS     Displacement     0.008915     0.001200     NO
+ Predicted change in Energy=-2.662472D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016745    0.003712    0.009074
+      2          6           0       -1.516745   -0.003712    0.009074
+      3          1           0        0.408326    0.981332   -0.252365
+      4          1           0        0.423781   -0.283518    0.972517
+      5          1           0        0.406707   -0.690375   -0.729226
+      6          1           0       -1.908326   -0.981332   -0.252365
+      7          1           0       -1.923781    0.283518    0.972517
+      8          1           0       -1.906707    0.690375   -0.729226
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533507   0.000000
+     3  H    1.085093   2.178200   0.000000
+     4  H    1.084620   2.184525   1.760800   0.000000
+     5  H    1.085778   2.171695   1.738390   1.749786   0.000000
+     6  H    2.178200   1.085093   3.036267   2.725068   2.381476
+     7  H    2.184525   1.084620   2.725068   2.415072   3.045582
+     8  H    2.171695   1.085778   2.381476   3.045582   2.694133
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760800   0.000000
+     8  H    1.738390   1.749786   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766754    0.004033
+      2          6           0       -0.000000   -0.766754    0.004033
+      3          1           0       -0.975712    1.163063   -0.257406
+      4          1           0        0.289197    1.172394    0.967475
+      5          1           0        0.695966    1.153351   -0.734268
+      6          1           0        0.975712   -1.163063   -0.257406
+      7          1           0       -0.289197   -1.172394    0.967475
+      8          1           0       -0.695966   -1.153351   -0.734268
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8947019          19.9344200          19.9003129
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3091149016 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000362 Ang=   0.04 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264709151     A.U. after    8 cycles
+            NFock=  8  Conv=0.49D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000006733   -0.001380009   -0.003604521
+      2        6           0.000006733    0.001380009   -0.003604521
+      3        1           0.000022256    0.000968103    0.003623163
+      4        1           0.000019515   -0.000008368   -0.000029374
+      5        1           0.000003679   -0.000034321    0.000010732
+      6        1          -0.000022256   -0.000968103    0.003623163
+      7        1          -0.000019515    0.000008368   -0.000029374
+      8        1          -0.000003679    0.000034321    0.000010732
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003623163 RMS     0.001553617
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002935434 RMS     0.000865355
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.63D-05 DEPred=-2.66D-05 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 5.95D-02 DXNew= 2.1585D+00 1.7852D-01
+ Trust test= 9.89D-01 RLast= 5.95D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01469   0.05616   0.05815   0.06021   0.15198
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18899   0.21443
+     Eigenvalues ---    0.34780   0.41195   0.46272   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.00757933D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99469    0.00531
+ Iteration  1 RMS(Cart)=  0.00014355 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000042
+ Iteration  1 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000086
+ ClnCor:  largest displacement from symmetrization is 4.43D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89791   0.00004   0.00001   0.00004   0.00005   2.89796
+    R2        2.05053   0.00001  -0.00000   0.00001   0.00001   2.05054
+    R3        2.04963  -0.00002   0.00000  -0.00003  -0.00003   2.04960
+    R4        2.05182   0.00002  -0.00000   0.00004   0.00004   2.05186
+    R5        2.05053   0.00001  -0.00000   0.00001   0.00001   2.05054
+    R6        2.04963  -0.00002   0.00000  -0.00003  -0.00003   2.04960
+    R7        2.05182   0.00002  -0.00000   0.00004   0.00004   2.05186
+    A1        1.94468   0.00003   0.00000   0.00025   0.00026   1.94493
+    A2        1.95411  -0.00049  -0.00002   0.00009   0.00007   1.95418
+    A3        1.93484   0.00051   0.00003  -0.00011  -0.00008   1.93476
+    A4        1.89355  -0.00098  -0.00004  -0.00004  -0.00008   1.89347
+    A5        1.85719   0.00101   0.00004   0.00008   0.00012   1.85731
+    A6        1.87542  -0.00002  -0.00000  -0.00029  -0.00029   1.87513
+    A7        1.94468   0.00003   0.00000   0.00025   0.00026   1.94493
+    A8        1.95411  -0.00049  -0.00002   0.00009   0.00007   1.95418
+    A9        1.93484   0.00051   0.00003  -0.00011  -0.00008   1.93476
+   A10        1.89355  -0.00098  -0.00004  -0.00004  -0.00008   1.89347
+   A11        1.85719   0.00101   0.00004   0.00008   0.00012   1.85731
+   A12        1.87542  -0.00002  -0.00000  -0.00029  -0.00029   1.87513
+    D1        2.61800   0.00294  -0.00000   0.00000  -0.00000   2.61800
+    D2       -1.54098   0.00133  -0.00007   0.00020   0.00013  -1.54085
+    D3        0.55311   0.00132  -0.00007  -0.00019  -0.00026   0.55285
+    D4       -1.54098   0.00133  -0.00007   0.00020   0.00013  -1.54085
+    D5        0.58323  -0.00027  -0.00014   0.00039   0.00025   0.58348
+    D6        2.67732  -0.00028  -0.00013   0.00000  -0.00013   2.67719
+    D7        0.55311   0.00132  -0.00007  -0.00019  -0.00026   0.55285
+    D8        2.67732  -0.00028  -0.00013   0.00000  -0.00013   2.67719
+    D9       -1.51178  -0.00029  -0.00013  -0.00038  -0.00051  -1.51229
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000038     0.000450     YES
+ RMS     Force            0.000021     0.000300     YES
+ Maximum Displacement     0.000281     0.001800     YES
+ RMS     Displacement     0.000144     0.001200     YES
+ Predicted change in Energy=-3.457558D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.4218         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.9621         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              110.8582         -DE/DX =    0.0005              !
+ ! A4    A(3,1,4)              108.4926         -DE/DX =   -0.001               !
+ ! A5    A(3,1,5)              106.4093         -DE/DX =    0.001               !
+ ! A6    A(4,1,5)              107.4536         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4218         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.9621         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              110.8582         -DE/DX =    0.0005              !
+ ! A10   A(6,2,7)              108.4926         -DE/DX =   -0.001               !
+ ! A11   A(6,2,8)              106.4093         -DE/DX =    0.001               !
+ ! A12   A(7,2,8)              107.4536         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            150.0002         -DE/DX =    0.0029              !
+ ! D2    D(3,1,2,7)            -88.2917         -DE/DX =    0.0013              !
+ ! D3    D(3,1,2,8)             31.6908         -DE/DX =    0.0013              !
+ ! D4    D(4,1,2,6)            -88.2917         -DE/DX =    0.0013              !
+ ! D5    D(4,1,2,7)             33.4164         -DE/DX =   -0.0003              !
+ ! D6    D(4,1,2,8)            153.3989         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)             31.6908         -DE/DX =    0.0013              !
+ ! D8    D(5,1,2,7)            153.3989         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            -86.6186         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01683247 RMS(Int)=  0.02531208
+ Iteration  2 RMS(Cart)=  0.00042291 RMS(Int)=  0.02530832
+ Iteration  3 RMS(Cart)=  0.00001294 RMS(Int)=  0.02530832
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02530832
+ Iteration  1 RMS(Cart)=  0.00993570 RMS(Int)=  0.01489999
+ Iteration  2 RMS(Cart)=  0.00585925 RMS(Int)=  0.01660482
+ Iteration  3 RMS(Cart)=  0.00345218 RMS(Int)=  0.01891060
+ Iteration  4 RMS(Cart)=  0.00203278 RMS(Int)=  0.02057249
+ Iteration  5 RMS(Cart)=  0.00119654 RMS(Int)=  0.02163039
+ Iteration  6 RMS(Cart)=  0.00070415 RMS(Int)=  0.02227628
+ Iteration  7 RMS(Cart)=  0.00041434 RMS(Int)=  0.02266366
+ Iteration  8 RMS(Cart)=  0.00024378 RMS(Int)=  0.02289397
+ Iteration  9 RMS(Cart)=  0.00014343 RMS(Int)=  0.02303027
+ Iteration 10 RMS(Cart)=  0.00008438 RMS(Int)=  0.02311073
+ Iteration 11 RMS(Cart)=  0.00004964 RMS(Int)=  0.02315816
+ Iteration 12 RMS(Cart)=  0.00002921 RMS(Int)=  0.02318610
+ Iteration 13 RMS(Cart)=  0.00001718 RMS(Int)=  0.02320255
+ Iteration 14 RMS(Cart)=  0.00001011 RMS(Int)=  0.02321222
+ Iteration 15 RMS(Cart)=  0.00000595 RMS(Int)=  0.02321792
+ Iteration 16 RMS(Cart)=  0.00000350 RMS(Int)=  0.02322127
+ Iteration 17 RMS(Cart)=  0.00000206 RMS(Int)=  0.02322324
+ Iteration 18 RMS(Cart)=  0.00000121 RMS(Int)=  0.02322440
+ Iteration 19 RMS(Cart)=  0.00000071 RMS(Int)=  0.02322508
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016766   -0.001388   -0.019716
+      2          6           0       -1.516766    0.001388   -0.019716
+      3          1           0        0.415912    0.992620   -0.195115
+      4          1           0        0.390343   -0.287156    0.957659
+      5          1           0        0.433531   -0.695979   -0.742828
+      6          1           0       -1.915912   -0.992620   -0.195115
+      7          1           0       -1.890343    0.287156    0.957659
+      8          1           0       -1.933531    0.695979   -0.742828
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533535   0.000000
+     3  H    1.085419   2.179117   0.000000
+     4  H    1.084658   2.162310   1.722605   0.000000
+     5  H    1.085836   2.193826   1.775293   1.749473   0.000000
+     6  H    2.179117   1.085419   3.062446   2.673084   2.430610
+     7  H    2.162310   1.084658   2.673084   2.351885   3.042795
+     8  H    2.193826   1.085836   2.430610   3.042795   2.746003
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722605   0.000000
+     8  H    1.775293   1.749473   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766768   -0.008762
+      2          6           0       -0.000000   -0.766768   -0.008762
+      3          1           0       -0.994730    1.164112   -0.184162
+      4          1           0        0.285090    1.140861    0.968612
+      5          1           0        0.693835    1.184790   -0.731874
+      6          1           0        0.994730   -1.164112   -0.184162
+      7          1           0       -0.285090   -1.140861    0.968612
+      8          1           0       -0.693835   -1.184790   -0.731874
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9195154          19.9475005          19.8784534
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3061079173 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999997    0.000000   -0.000000   -0.002254 Ang=  -0.26 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2262369386     A.U. after    9 cycles
+            NFock=  9  Conv=0.26D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000253092    0.001886080    0.006095671
+      2        6           0.000253092   -0.001886080    0.006095671
+      3        1          -0.000187666   -0.000711170   -0.004340827
+      4        1           0.000315913   -0.004282553    0.000104212
+      5        1          -0.000568135    0.003705287   -0.001859056
+      6        1           0.000187666    0.000711170   -0.004340827
+      7        1          -0.000315913    0.004282553    0.000104212
+      8        1           0.000568135   -0.003705287   -0.001859056
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006095671 RMS     0.002830213
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004033001 RMS     0.001794545
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01467   0.05484   0.05926   0.06006   0.15221
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18913   0.21427
+     Eigenvalues ---    0.34816   0.41196   0.46272   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.48365301D-03 EMin= 1.46657444D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05648153 RMS(Int)=  0.00256352
+ Iteration  2 RMS(Cart)=  0.00232644 RMS(Int)=  0.00051182
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00051182
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051182
+ Iteration  1 RMS(Cart)=  0.00001509 RMS(Int)=  0.00002255
+ Iteration  2 RMS(Cart)=  0.00000889 RMS(Int)=  0.00002514
+ Iteration  3 RMS(Cart)=  0.00000524 RMS(Int)=  0.00002863
+ Iteration  4 RMS(Cart)=  0.00000309 RMS(Int)=  0.00003115
+ Iteration  5 RMS(Cart)=  0.00000182 RMS(Int)=  0.00003276
+ Iteration  6 RMS(Cart)=  0.00000107 RMS(Int)=  0.00003374
+ Iteration  7 RMS(Cart)=  0.00000063 RMS(Int)=  0.00003433
+ ClnCor:  largest displacement from symmetrization is 1.23D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89796  -0.00069   0.00000  -0.00540  -0.00540   2.89256
+    R2        2.05114  -0.00002   0.00000  -0.00006  -0.00006   2.05108
+    R3        2.04971   0.00133   0.00000   0.00059   0.00059   2.05029
+    R4        2.05193  -0.00135   0.00000   0.00008   0.00008   2.05201
+    R5        2.05114  -0.00002   0.00000  -0.00006  -0.00006   2.05108
+    R6        2.04971   0.00133   0.00000   0.00059   0.00059   2.05029
+    R7        2.05193  -0.00135   0.00000   0.00008   0.00008   2.05201
+    A1        1.94558  -0.00027   0.00000  -0.00124  -0.00222   1.94336
+    A2        1.92292   0.00102   0.00000   0.02541   0.02515   1.94808
+    A3        1.96598  -0.00117   0.00000  -0.02768  -0.02813   1.93785
+    A4        1.83406   0.00253   0.00000   0.05282   0.05209   1.88615
+    A5        1.91458  -0.00192   0.00000  -0.04553  -0.04665   1.86793
+    A6        1.87481   0.00008   0.00000   0.00198   0.00224   1.87705
+    A7        1.94558  -0.00027   0.00000  -0.00124  -0.00222   1.94336
+    A8        1.92292   0.00102   0.00000   0.02541   0.02515   1.94808
+    A9        1.96598  -0.00117   0.00000  -0.02768  -0.02813   1.93785
+   A10        1.83406   0.00253   0.00000   0.05282   0.05209   1.88615
+   A11        1.91458  -0.00192   0.00000  -0.04553  -0.04665   1.86793
+   A12        1.87481   0.00008   0.00000   0.00198   0.00224   1.87705
+    D1        2.79252  -0.00403   0.00000   0.00000   0.00001   2.79253
+    D2       -1.46152  -0.00045   0.00000   0.08011   0.08039  -1.38112
+    D3        0.63152  -0.00041   0.00000   0.08185   0.08151   0.71304
+    D4       -1.46152  -0.00045   0.00000   0.08011   0.08039  -1.38112
+    D5        0.56763   0.00314   0.00000   0.16022   0.16078   0.72841
+    D6        2.66067   0.00318   0.00000   0.16196   0.16190   2.82257
+    D7        0.63152  -0.00041   0.00000   0.08185   0.08151   0.71304
+    D8        2.66067   0.00318   0.00000   0.16196   0.16190   2.82257
+    D9       -1.52948   0.00321   0.00000   0.16371   0.16302  -1.36646
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002810     0.000450     NO
+ RMS     Force            0.001370     0.000300     NO
+ Maximum Displacement     0.129683     0.001800     NO
+ RMS     Displacement     0.056558     0.001200     NO
+ Predicted change in Energy=-1.419849D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015334    0.002305    0.004771
+      2          6           0       -1.515334   -0.002305    0.004771
+      3          1           0        0.407423    0.999058   -0.170772
+      4          1           0        0.416109   -0.355781    0.947273
+      5          1           0        0.406943   -0.636371   -0.781272
+      6          1           0       -1.907423   -0.999058   -0.170772
+      7          1           0       -1.916109    0.355781    0.947273
+      8          1           0       -1.906943    0.636371   -0.781272
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530675   0.000000
+     3  H    1.085387   2.174980   0.000000
+     4  H    1.084968   2.178010   1.756613   0.000000
+     5  H    1.085876   2.171418   1.745662   1.751194   0.000000
+     6  H    2.174980   1.085387   3.057937   2.657561   2.420856
+     7  H    2.178010   1.084968   2.657561   2.438352   3.060850
+     8  H    2.171418   1.085876   2.420856   3.060850   2.640822
+                    6          7          8
+     6  H    0.000000
+     7  H    1.756613   0.000000
+     8  H    1.745662   1.751194   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.765338    0.002120
+      2          6           0       -0.000000   -0.765338    0.002120
+      3          1           0       -0.995568    1.160426   -0.173423
+      4          1           0        0.359291    1.165032    0.944622
+      5          1           0        0.639852    1.155022   -0.783922
+      6          1           0        0.995568   -1.160426   -0.173423
+      7          1           0       -0.359291   -1.165032    0.944622
+      8          1           0       -0.639852   -1.155022   -0.783922
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7602297          19.9911158          19.9794732
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3414378359 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999    0.000000    0.000000    0.001637 Ang=   0.19 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276185916     A.U. after    9 cycles
+            NFock=  9  Conv=0.26D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000016094   -0.000551702   -0.002008746
+      2        6          -0.000016094    0.000551702   -0.002008746
+      3        1          -0.000072008    0.000397308    0.002272296
+      4        1          -0.000002644   -0.000444652   -0.000070899
+      5        1          -0.000081916    0.000399382   -0.000192651
+      6        1           0.000072008   -0.000397308    0.002272296
+      7        1           0.000002644    0.000444652   -0.000070899
+      8        1           0.000081916   -0.000399382   -0.000192651
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002272296 RMS     0.000916158
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001745456 RMS     0.000535208
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.38D-03 DEPred=-1.42D-03 R= 9.73D-01
+ TightC=F SS=  1.41D+00  RLast= 3.79D-01 DXNew= 2.1585D+00 1.1374D+00
+ Trust test= 9.73D-01 RLast= 3.79D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01531   0.05681   0.05783   0.06032   0.15199
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18898   0.21442
+     Eigenvalues ---    0.34774   0.41193   0.46207   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.32841937D-08 EMin= 1.53080540D-02
+ Quartic linear search produced a step of  0.12218.
+ Iteration  1 RMS(Cart)=  0.00693805 RMS(Int)=  0.00007976
+ Iteration  2 RMS(Cart)=  0.00003486 RMS(Int)=  0.00007018
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007018
+ Iteration  1 RMS(Cart)=  0.00000262 RMS(Int)=  0.00000391
+ Iteration  2 RMS(Cart)=  0.00000154 RMS(Int)=  0.00000436
+ Iteration  3 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000496
+ ClnCor:  largest displacement from symmetrization is 5.06D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89256  -0.00014  -0.00066  -0.00011  -0.00077   2.89178
+    R2        2.05108  -0.00003  -0.00001  -0.00007  -0.00008   2.05101
+    R3        2.05029   0.00008   0.00007  -0.00016  -0.00009   2.05021
+    R4        2.05201  -0.00012   0.00001   0.00004   0.00005   2.05206
+    R5        2.05108  -0.00003  -0.00001  -0.00007  -0.00008   2.05101
+    R6        2.05029   0.00008   0.00007  -0.00016  -0.00009   2.05021
+    R7        2.05201  -0.00012   0.00001   0.00004   0.00005   2.05206
+    A1        1.94336  -0.00008  -0.00027  -0.00021  -0.00061   1.94275
+    A2        1.94808  -0.00029   0.00307  -0.00006   0.00298   1.95105
+    A3        1.93785   0.00023  -0.00344  -0.00017  -0.00367   1.93418
+    A4        1.88615  -0.00043   0.00636   0.00012   0.00638   1.89253
+    A5        1.86793   0.00055  -0.00570   0.00017  -0.00568   1.86225
+    A6        1.87705   0.00004   0.00027   0.00017   0.00048   1.87753
+    A7        1.94336  -0.00008  -0.00027  -0.00021  -0.00061   1.94275
+    A8        1.94808  -0.00029   0.00307  -0.00006   0.00298   1.95105
+    A9        1.93785   0.00023  -0.00344  -0.00017  -0.00367   1.93418
+   A10        1.88615  -0.00043   0.00636   0.00012   0.00638   1.89253
+   A11        1.86793   0.00055  -0.00570   0.00017  -0.00568   1.86225
+   A12        1.87705   0.00004   0.00027   0.00017   0.00048   1.87753
+    D1        2.79253   0.00175   0.00000   0.00000   0.00000   2.79253
+    D2       -1.38112   0.00094   0.00982  -0.00003   0.00983  -1.37129
+    D3        0.71304   0.00095   0.00996   0.00003   0.00994   0.72298
+    D4       -1.38112   0.00094   0.00982  -0.00003   0.00983  -1.37129
+    D5        0.72841   0.00013   0.01964  -0.00006   0.01966   0.74806
+    D6        2.82257   0.00014   0.01978  -0.00000   0.01977   2.84234
+    D7        0.71304   0.00095   0.00996   0.00003   0.00994   0.72298
+    D8        2.82257   0.00014   0.01978  -0.00000   0.01977   2.84234
+    D9       -1.36646   0.00015   0.01992   0.00006   0.01988  -1.34658
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000308     0.000450     YES
+ RMS     Force            0.000149     0.000300     YES
+ Maximum Displacement     0.015645     0.001800     NO
+ RMS     Displacement     0.006940     0.001200     NO
+ Predicted change in Energy=-1.674062D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015128    0.002635    0.007825
+      2          6           0       -1.515128   -0.002635    0.007825
+      3          1           0        0.406149    0.999756   -0.167753
+      4          1           0        0.419074   -0.364060    0.945599
+      5          1           0        0.403280   -0.628941   -0.785671
+      6          1           0       -1.906149   -0.999756   -0.167753
+      7          1           0       -1.919074    0.364060    0.945599
+      8          1           0       -1.903280    0.628941   -0.785671
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530266   0.000000
+     3  H    1.085345   2.174149   0.000000
+     4  H    1.084922   2.179722   1.760600   0.000000
+     5  H    1.085903   2.168452   1.741977   1.751486   0.000000
+     6  H    2.174149   1.085345   3.056922   2.655244   2.419254
+     7  H    2.179722   1.084922   2.655244   2.448897   3.062135
+     8  H    2.168452   1.085903   2.419254   3.062135   2.627259
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760600   0.000000
+     8  H    1.741977   1.751486   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765133    0.003478
+      2          6           0       -0.000000   -0.765133    0.003478
+      3          1           0       -0.995768    1.159585   -0.172100
+      4          1           0        0.368085    1.167813    0.941251
+      5          1           0        0.632910    1.151107   -0.790018
+      6          1           0        0.995768   -1.159585   -0.172100
+      7          1           0       -0.368085   -1.167813    0.941251
+      8          1           0       -0.632910   -1.151107   -0.790018
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7386442          20.0074899          19.9880263
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3483911157 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000147 Ang=   0.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276351404     A.U. after    8 cycles
+            NFock=  8  Conv=0.27D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000004131   -0.000752339   -0.003054790
+      2        6          -0.000004131    0.000752339   -0.003054790
+      3        1           0.000020805    0.000540550    0.003067980
+      4        1           0.000012646   -0.000006866   -0.000020965
+      5        1           0.000004397   -0.000024150    0.000007775
+      6        1          -0.000020805   -0.000540550    0.003067980
+      7        1          -0.000012646    0.000006866   -0.000020965
+      8        1          -0.000004397    0.000024150    0.000007775
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003067980 RMS     0.001278157
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002439392 RMS     0.000719621
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.65D-05 DEPred=-1.67D-05 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 4.63D-02 DXNew= 2.1585D+00 1.3899D-01
+ Trust test= 9.89D-01 RLast= 4.63D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01544   0.05651   0.05820   0.06038   0.15203
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18903   0.21446
+     Eigenvalues ---    0.34820   0.41206   0.46233   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.18101430D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99534    0.00466
+ Iteration  1 RMS(Cart)=  0.00011196 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000101
+ ClnCor:  largest displacement from symmetrization is 2.84D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89178   0.00004   0.00000   0.00007   0.00008   2.89186
+    R2        2.05101   0.00001   0.00000   0.00001   0.00001   2.05102
+    R3        2.05021  -0.00001   0.00000  -0.00002  -0.00002   2.05018
+    R4        2.05206   0.00001  -0.00000   0.00002   0.00002   2.05208
+    R5        2.05101   0.00001   0.00000   0.00001   0.00001   2.05102
+    R6        2.05021  -0.00001   0.00000  -0.00002  -0.00002   2.05018
+    R7        2.05206   0.00001  -0.00000   0.00002   0.00002   2.05208
+    A1        1.94275   0.00002   0.00000   0.00020   0.00020   1.94295
+    A2        1.95105  -0.00042  -0.00001   0.00004   0.00003   1.95108
+    A3        1.93418   0.00043   0.00002  -0.00007  -0.00005   1.93413
+    A4        1.89253  -0.00082  -0.00003  -0.00001  -0.00004   1.89249
+    A5        1.86225   0.00083   0.00003   0.00005   0.00008   1.86233
+    A6        1.87753  -0.00001  -0.00000  -0.00022  -0.00023   1.87731
+    A7        1.94275   0.00002   0.00000   0.00020   0.00020   1.94295
+    A8        1.95105  -0.00042  -0.00001   0.00004   0.00003   1.95108
+    A9        1.93418   0.00043   0.00002  -0.00007  -0.00005   1.93413
+   A10        1.89253  -0.00082  -0.00003  -0.00001  -0.00004   1.89249
+   A11        1.86225   0.00083   0.00003   0.00005   0.00008   1.86233
+   A12        1.87753  -0.00001  -0.00000  -0.00022  -0.00023   1.87731
+    D1        2.79253   0.00244  -0.00000   0.00000  -0.00000   2.79253
+    D2       -1.37129   0.00111  -0.00005   0.00016   0.00011  -1.37119
+    D3        0.72298   0.00110  -0.00005  -0.00015  -0.00019   0.72278
+    D4       -1.37129   0.00111  -0.00005   0.00016   0.00011  -1.37119
+    D5        0.74806  -0.00022  -0.00009   0.00031   0.00022   0.74828
+    D6        2.84234  -0.00023  -0.00009   0.00001  -0.00009   2.84225
+    D7        0.72298   0.00110  -0.00005  -0.00015  -0.00019   0.72278
+    D8        2.84234  -0.00023  -0.00009   0.00001  -0.00009   2.84225
+    D9       -1.34658  -0.00024  -0.00009  -0.00030  -0.00039  -1.34697
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000041     0.000450     YES
+ RMS     Force            0.000017     0.000300     YES
+ Maximum Displacement     0.000242     0.001800     YES
+ RMS     Displacement     0.000112     0.001200     YES
+ Predicted change in Energy=-1.515504D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5303         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0849         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0849         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.3113         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.7872         -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              110.8204         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.4338         -DE/DX =   -0.0008              !
+ ! A5    A(3,1,5)              106.6993         -DE/DX =    0.0008              !
+ ! A6    A(4,1,5)              107.5746         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.3113         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.7872         -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              110.8204         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.4338         -DE/DX =   -0.0008              !
+ ! A11   A(6,2,8)              106.6993         -DE/DX =    0.0008              !
+ ! A12   A(7,2,8)              107.5746         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            160.0003         -DE/DX =    0.0024              !
+ ! D2    D(3,1,2,7)            -78.5694         -DE/DX =    0.0011              !
+ ! D3    D(3,1,2,8)             41.4235         -DE/DX =    0.0011              !
+ ! D4    D(4,1,2,6)            -78.5694         -DE/DX =    0.0011              !
+ ! D5    D(4,1,2,7)             42.8609         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            162.8538         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)             41.4235         -DE/DX =    0.0011              !
+ ! D8    D(5,1,2,7)            162.8538         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)            -77.1533         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01694423 RMS(Int)=  0.02532452
+ Iteration  2 RMS(Cart)=  0.00041783 RMS(Int)=  0.02532078
+ Iteration  3 RMS(Cart)=  0.00001302 RMS(Int)=  0.02532078
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02532078
+ Iteration  1 RMS(Cart)=  0.01000285 RMS(Int)=  0.01492165
+ Iteration  2 RMS(Cart)=  0.00590148 RMS(Int)=  0.01662809
+ Iteration  3 RMS(Cart)=  0.00347922 RMS(Int)=  0.01893887
+ Iteration  4 RMS(Cart)=  0.00205017 RMS(Int)=  0.02060619
+ Iteration  5 RMS(Cart)=  0.00120772 RMS(Int)=  0.02166859
+ Iteration  6 RMS(Cart)=  0.00071131 RMS(Int)=  0.02231784
+ Iteration  7 RMS(Cart)=  0.00041889 RMS(Int)=  0.02270758
+ Iteration  8 RMS(Cart)=  0.00024667 RMS(Int)=  0.02293951
+ Iteration  9 RMS(Cart)=  0.00014525 RMS(Int)=  0.02307689
+ Iteration 10 RMS(Cart)=  0.00008553 RMS(Int)=  0.02315806
+ Iteration 11 RMS(Cart)=  0.00005036 RMS(Int)=  0.02320595
+ Iteration 12 RMS(Cart)=  0.00002965 RMS(Int)=  0.02323418
+ Iteration 13 RMS(Cart)=  0.00001746 RMS(Int)=  0.02325081
+ Iteration 14 RMS(Cart)=  0.00001028 RMS(Int)=  0.02326061
+ Iteration 15 RMS(Cart)=  0.00000605 RMS(Int)=  0.02326638
+ Iteration 16 RMS(Cart)=  0.00000356 RMS(Int)=  0.02326978
+ Iteration 17 RMS(Cart)=  0.00000210 RMS(Int)=  0.02327178
+ Iteration 18 RMS(Cart)=  0.00000124 RMS(Int)=  0.02327296
+ Iteration 19 RMS(Cart)=  0.00000073 RMS(Int)=  0.02327365
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015153   -0.000445   -0.021391
+      2          6           0       -1.515153    0.000445   -0.021391
+      3          1           0        0.411299    1.006526   -0.109511
+      4          1           0        0.385987   -0.365857    0.930506
+      5          1           0        0.432194   -0.632717   -0.799604
+      6          1           0       -1.911299   -1.006526   -0.109511
+      7          1           0       -1.885987    0.365857    0.930506
+      8          1           0       -1.932194    0.632717   -0.799604
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530307   0.000000
+     3  H    1.085674   2.175129   0.000000
+     4  H    1.084965   2.157456   1.722124   0.000000
+     5  H    1.085959   2.190587   1.778703   1.751179   0.000000
+     6  H    2.175129   1.085674   3.073572   2.601848   2.471421
+     7  H    2.157456   1.084965   2.601848   2.386895   3.060129
+     8  H    2.190587   1.085959   2.471421   3.060129   2.681726
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722124   0.000000
+     8  H    1.778703   1.751179   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765154   -0.009507
+      2          6           0       -0.000000   -0.765154   -0.009507
+      3          1           0       -1.007201    1.160714   -0.097628
+      4          1           0        0.365196    1.136199    0.942389
+      5          1           0        0.632030    1.182562   -0.787720
+      6          1           0        1.007201   -1.160714   -0.097628
+      7          1           0       -0.365196   -1.136199    0.942389
+      8          1           0       -0.632030   -1.182562   -0.787720
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7694092          20.0155622          19.9704715
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3456629545 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999999   -0.000000    0.000000   -0.001365 Ang=  -0.16 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271953657     A.U. after    9 cycles
+            NFock=  9  Conv=0.21D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000179393    0.001156778    0.006704889
+      2        6           0.000179393   -0.001156778    0.006704889
+      3        1          -0.000184568   -0.000441153   -0.005084870
+      4        1           0.000259686   -0.004255547   -0.000188398
+      5        1          -0.000444486    0.003774317   -0.001431621
+      6        1           0.000184568    0.000441153   -0.005084870
+      7        1          -0.000259686    0.004255547   -0.000188398
+      8        1           0.000444486   -0.003774317   -0.001431621
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006704889 RMS     0.002987692
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004507863 RMS     0.001868444
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01543   0.05488   0.05958   0.06023   0.15227
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18914   0.21429
+     Eigenvalues ---    0.34854   0.41207   0.46233   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.26540432D-03 EMin= 1.54258931D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05316959 RMS(Int)=  0.00226997
+ Iteration  2 RMS(Cart)=  0.00204990 RMS(Int)=  0.00044774
+ Iteration  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00044774
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044774
+ Iteration  1 RMS(Cart)=  0.00001174 RMS(Int)=  0.00001748
+ Iteration  2 RMS(Cart)=  0.00000692 RMS(Int)=  0.00001948
+ Iteration  3 RMS(Cart)=  0.00000408 RMS(Int)=  0.00002219
+ Iteration  4 RMS(Cart)=  0.00000241 RMS(Int)=  0.00002415
+ Iteration  5 RMS(Cart)=  0.00000142 RMS(Int)=  0.00002539
+ Iteration  6 RMS(Cart)=  0.00000084 RMS(Int)=  0.00002616
+ ClnCor:  largest displacement from symmetrization is 4.31D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89186  -0.00055   0.00000  -0.00425  -0.00425   2.88761
+    R2        2.05163  -0.00006   0.00000  -0.00008  -0.00008   2.05154
+    R3        2.05029   0.00136   0.00000   0.00077   0.00077   2.05106
+    R4        2.05216  -0.00134   0.00000  -0.00022  -0.00022   2.05194
+    R5        2.05163  -0.00006   0.00000  -0.00008  -0.00008   2.05154
+    R6        2.05029   0.00136   0.00000   0.00077   0.00077   2.05106
+    R7        2.05216  -0.00134   0.00000  -0.00022  -0.00022   2.05194
+    A1        1.94373  -0.00026   0.00000  -0.00065  -0.00151   1.94222
+    A2        1.91983   0.00096   0.00000   0.02364   0.02341   1.94324
+    A3        1.96532  -0.00105   0.00000  -0.02578  -0.02617   1.93915
+    A4        1.83266   0.00276   0.00000   0.04996   0.04930   1.88196
+    A5        1.91955  -0.00215   0.00000  -0.04302  -0.04399   1.87556
+    A6        1.87693   0.00004   0.00000   0.00154   0.00177   1.87870
+    A7        1.94373  -0.00026   0.00000  -0.00065  -0.00151   1.94222
+    A8        1.91983   0.00096   0.00000   0.02364   0.02341   1.94324
+    A9        1.96532  -0.00105   0.00000  -0.02578  -0.02617   1.93915
+   A10        1.83266   0.00276   0.00000   0.04996   0.04930   1.88196
+   A11        1.91955  -0.00215   0.00000  -0.04302  -0.04399   1.87556
+   A12        1.87693   0.00004   0.00000   0.00154   0.00177   1.87870
+    D1        2.96706  -0.00451   0.00000   0.00000   0.00001   2.96706
+    D2       -1.29173  -0.00069   0.00000   0.07545   0.07570  -1.21603
+    D3        0.80142  -0.00068   0.00000   0.07672   0.07642   0.87784
+    D4       -1.29173  -0.00069   0.00000   0.07545   0.07570  -1.21603
+    D5        0.73267   0.00312   0.00000   0.15090   0.15140   0.88406
+    D6        2.82582   0.00314   0.00000   0.15217   0.15212   2.97793
+    D7        0.80142  -0.00068   0.00000   0.07672   0.07642   0.87784
+    D8        2.82582   0.00314   0.00000   0.15217   0.15212   2.97793
+    D9       -1.36422   0.00315   0.00000   0.15343   0.15284  -1.21138
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002762     0.000450     NO
+ RMS     Force            0.001338     0.000300     NO
+ Maximum Displacement     0.121170     0.001800     NO
+ RMS     Displacement     0.053223     0.001200     NO
+ Predicted change in Energy=-1.276884D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014027    0.001639    0.001794
+      2          6           0       -1.514027   -0.001639    0.001794
+      3          1           0        0.405883    1.010236   -0.086371
+      4          1           0        0.409912   -0.429977    0.915585
+      5          1           0        0.406252   -0.574254   -0.831007
+      6          1           0       -1.905883   -1.010236   -0.086371
+      7          1           0       -1.909912    0.429977    0.915585
+      8          1           0       -1.906252    0.574254   -0.831007
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528057   0.000000
+     3  H    1.085630   2.172031   0.000000
+     4  H    1.085372   2.172562   1.754465   0.000000
+     5  H    1.085841   2.170004   1.750741   1.752545   0.000000
+     6  H    2.172031   1.085630   3.070272   2.589115   2.467901
+     7  H    2.172562   1.085372   2.589115   2.474086   3.069801
+     8  H    2.170004   1.085841   2.467901   3.069801   2.582004
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754465   0.000000
+     8  H    1.750741   1.752545   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764029    0.000797
+      2          6           0       -0.000000   -0.764029    0.000797
+      3          1           0       -1.007754    1.158048   -0.087367
+      4          1           0        0.432465    1.158986    0.914588
+      5          1           0        0.576733    1.155017   -0.832004
+      6          1           0        1.007754   -1.158048   -0.087367
+      7          1           0       -0.432465   -1.158986    0.914588
+      8          1           0       -0.576733   -1.155017   -0.832004
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6288233          20.0516345          20.0498296
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3730834362 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000926 Ang=   0.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284459091     A.U. after    9 cycles
+            NFock=  9  Conv=0.20D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000166719   -0.000262849   -0.000798463
+      2        6          -0.000166719    0.000262849   -0.000798463
+      3        1          -0.000098177    0.000040351    0.001055279
+      4        1           0.000034360   -0.000373837   -0.000134783
+      5        1          -0.000004143    0.000412104   -0.000122032
+      6        1           0.000098177   -0.000040351    0.001055279
+      7        1          -0.000034360    0.000373837   -0.000134783
+      8        1           0.000004143   -0.000412104   -0.000122032
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001055279 RMS     0.000428481
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000776728 RMS     0.000267730
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.25D-03 DEPred=-1.28D-03 R= 9.79D-01
+ TightC=F SS=  1.41D+00  RLast= 3.56D-01 DXNew= 2.1585D+00 1.0688D+00
+ Trust test= 9.79D-01 RLast= 3.56D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01592   0.05728   0.05768   0.06050   0.15210
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18900   0.21441
+     Eigenvalues ---    0.34837   0.41204   0.46174   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.21327394D-07 EMin= 1.59180371D-02
+ Quartic linear search produced a step of  0.11290.
+ Iteration  1 RMS(Cart)=  0.00604744 RMS(Int)=  0.00006328
+ Iteration  2 RMS(Cart)=  0.00002640 RMS(Int)=  0.00005629
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005629
+ Iteration  1 RMS(Cart)=  0.00000224 RMS(Int)=  0.00000333
+ Iteration  2 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000371
+ Iteration  3 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000423
+ ClnCor:  largest displacement from symmetrization is 9.37D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88761   0.00010  -0.00048   0.00054   0.00006   2.88767
+    R2        2.05154  -0.00008  -0.00001  -0.00020  -0.00021   2.05133
+    R3        2.05106   0.00005   0.00009  -0.00025  -0.00016   2.05089
+    R4        2.05194  -0.00013  -0.00003  -0.00001  -0.00004   2.05190
+    R5        2.05154  -0.00008  -0.00001  -0.00020  -0.00021   2.05133
+    R6        2.05106   0.00005   0.00009  -0.00025  -0.00016   2.05089
+    R7        2.05194  -0.00013  -0.00003  -0.00001  -0.00004   2.05190
+    A1        1.94222  -0.00013  -0.00017  -0.00068  -0.00096   1.94126
+    A2        1.94324  -0.00006   0.00264   0.00044   0.00305   1.94629
+    A3        1.93915   0.00017  -0.00295   0.00039  -0.00261   1.93654
+    A4        1.88196  -0.00014   0.00557  -0.00010   0.00538   1.88734
+    A5        1.87556   0.00019  -0.00497  -0.00014  -0.00523   1.87033
+    A6        1.87870  -0.00003   0.00020   0.00009   0.00032   1.87901
+    A7        1.94222  -0.00013  -0.00017  -0.00068  -0.00096   1.94126
+    A8        1.94324  -0.00006   0.00264   0.00044   0.00305   1.94629
+    A9        1.93915   0.00017  -0.00295   0.00039  -0.00261   1.93654
+   A10        1.88196  -0.00014   0.00557  -0.00010   0.00538   1.88734
+   A11        1.87556   0.00019  -0.00497  -0.00014  -0.00523   1.87033
+   A12        1.87870  -0.00003   0.00020   0.00009   0.00032   1.87901
+    D1        2.96706   0.00078   0.00000   0.00000  -0.00000   2.96706
+    D2       -1.21603   0.00047   0.00855  -0.00030   0.00828  -1.20775
+    D3        0.87784   0.00051   0.00863   0.00037   0.00896   0.88680
+    D4       -1.21603   0.00047   0.00855  -0.00030   0.00828  -1.20775
+    D5        0.88406   0.00017   0.01709  -0.00060   0.01655   0.90062
+    D6        2.97793   0.00020   0.01717   0.00007   0.01724   2.99517
+    D7        0.87784   0.00051   0.00863   0.00037   0.00896   0.88680
+    D8        2.97793   0.00020   0.01717   0.00007   0.01724   2.99517
+    D9       -1.21138   0.00024   0.01726   0.00074   0.01792  -1.19346
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000314     0.000450     YES
+ RMS     Force            0.000141     0.000300     YES
+ Maximum Displacement     0.013557     0.001800     NO
+ RMS     Displacement     0.006048     0.001200     NO
+ Predicted change in Energy=-1.332136D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014043    0.001512    0.004483
+      2          6           0       -1.514043   -0.001512    0.004483
+      3          1           0        0.405053    1.010315   -0.083706
+      4          1           0        0.412920   -0.437152    0.913501
+      5          1           0        0.403502   -0.567530   -0.834278
+      6          1           0       -1.905053   -1.010315   -0.083706
+      7          1           0       -1.912920    0.437152    0.913501
+      8          1           0       -1.903502    0.567530   -0.834278
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528088   0.000000
+     3  H    1.085518   2.171290   0.000000
+     4  H    1.085285   2.174691   1.757738   0.000000
+     5  H    1.085821   2.168150   1.747271   1.752661   0.000000
+     6  H    2.171290   1.085518   3.069126   2.587651   2.467559
+     7  H    2.174691   1.085285   2.587651   2.484741   3.070819
+     8  H    2.168150   1.085821   2.467559   3.070819   2.571114
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757738   0.000000
+     8  H    1.747271   1.752661   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764044    0.001992
+      2          6           0       -0.000000   -0.764044    0.001992
+      3          1           0       -1.008027    1.157050   -0.086196
+      4          1           0        0.439452    1.162052    0.911011
+      5          1           0        0.569812    1.152377   -0.836769
+      6          1           0        1.008027   -1.157050   -0.086196
+      7          1           0       -0.439452   -1.162052    0.911011
+      8          1           0       -0.569812   -1.152377   -0.836769
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6300027          20.0553199          20.0494379
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748767769 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000   -0.000056 Ang=  -0.01 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284591083     A.U. after    8 cycles
+            NFock=  8  Conv=0.17D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000009033   -0.000172290   -0.001721468
+      2        6          -0.000009033    0.000172290   -0.001721468
+      3        1           0.000027545    0.000157661    0.001739976
+      4        1           0.000001683   -0.000002626   -0.000021617
+      5        1           0.000001460   -0.000018325    0.000003109
+      6        1          -0.000027545   -0.000157661    0.001739976
+      7        1          -0.000001683    0.000002626   -0.000021617
+      8        1          -0.000001460    0.000018325    0.000003109
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001739976 RMS     0.000709881
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001367510 RMS     0.000403871
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.32D-05 DEPred=-1.33D-05 R= 9.91D-01
+ TightC=F SS=  1.41D+00  RLast= 4.04D-02 DXNew= 2.1585D+00 1.2126D-01
+ Trust test= 9.91D-01 RLast= 4.04D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01596   0.05701   0.05798   0.06059   0.15209
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18975   0.21450
+     Eigenvalues ---    0.34806   0.41219   0.46208   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478541000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.76119535D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99754    0.00246
+ Iteration  1 RMS(Cart)=  0.00010188 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000054 RMS(Int)=  0.00000080
+ ClnCor:  largest displacement from symmetrization is 1.68D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88767   0.00004  -0.00000   0.00008   0.00008   2.88775
+    R2        2.05133   0.00002   0.00000   0.00003   0.00003   2.05136
+    R3        2.05089  -0.00002   0.00000  -0.00003  -0.00003   2.05086
+    R4        2.05190   0.00001   0.00000   0.00002   0.00002   2.05192
+    R5        2.05133   0.00002   0.00000   0.00003   0.00003   2.05136
+    R6        2.05089  -0.00002   0.00000  -0.00003  -0.00003   2.05086
+    R7        2.05190   0.00001   0.00000   0.00002   0.00002   2.05192
+    A1        1.94126   0.00003   0.00000   0.00023   0.00023   1.94149
+    A2        1.94629  -0.00024  -0.00001  -0.00002  -0.00003   1.94626
+    A3        1.93654   0.00023   0.00001  -0.00008  -0.00007   1.93646
+    A4        1.88734  -0.00047  -0.00001   0.00000  -0.00001   1.88733
+    A5        1.87033   0.00046   0.00001   0.00003   0.00004   1.87037
+    A6        1.87901  -0.00001  -0.00000  -0.00016  -0.00016   1.87885
+    A7        1.94126   0.00003   0.00000   0.00023   0.00023   1.94149
+    A8        1.94629  -0.00024  -0.00001  -0.00002  -0.00003   1.94626
+    A9        1.93654   0.00023   0.00001  -0.00008  -0.00007   1.93646
+   A10        1.88734  -0.00047  -0.00001   0.00000  -0.00001   1.88733
+   A11        1.87033   0.00046   0.00001   0.00003   0.00004   1.87037
+   A12        1.87901  -0.00001  -0.00000  -0.00016  -0.00016   1.87885
+    D1        2.96706   0.00137   0.00000   0.00000  -0.00000   2.96706
+    D2       -1.20775   0.00063  -0.00002   0.00014   0.00012  -1.20763
+    D3        0.88680   0.00061  -0.00002  -0.00013  -0.00015   0.88665
+    D4       -1.20775   0.00063  -0.00002   0.00014   0.00012  -1.20763
+    D5        0.90062  -0.00011  -0.00004   0.00029   0.00025   0.90086
+    D6        2.99517  -0.00013  -0.00004   0.00001  -0.00003   2.99514
+    D7        0.88680   0.00061  -0.00002  -0.00013  -0.00015   0.88665
+    D8        2.99517  -0.00013  -0.00004   0.00001  -0.00003   2.99514
+    D9       -1.19346  -0.00014  -0.00004  -0.00026  -0.00031  -1.19377
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000040     0.000450     YES
+ RMS     Force            0.000017     0.000300     YES
+ Maximum Displacement     0.000276     0.001800     YES
+ RMS     Displacement     0.000102     0.001200     YES
+ Predicted change in Energy=-1.657946D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0853         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0853         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2258         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.5142         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              110.9553         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              108.1368         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              107.1621         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.6594         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2258         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.5142         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              110.9553         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              108.1368         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              107.1621         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.6594         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            170.0003         -DE/DX =    0.0014              !
+ ! D2    D(3,1,2,7)            -69.1991         -DE/DX =    0.0006              !
+ ! D3    D(3,1,2,8)             50.8099         -DE/DX =    0.0006              !
+ ! D4    D(4,1,2,6)            -69.1991         -DE/DX =    0.0006              !
+ ! D5    D(4,1,2,7)             51.6016         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)            171.6106         -DE/DX =   -0.0001              !
+ ! D7    D(5,1,2,6)             50.8099         -DE/DX =    0.0006              !
+ ! D8    D(5,1,2,7)            171.6106         -DE/DX =   -0.0001              !
+ ! D9    D(5,1,2,8)            -68.3804         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01701007 RMS(Int)=  0.02533346
+ Iteration  2 RMS(Cart)=  0.00041514 RMS(Int)=  0.02532973
+ Iteration  3 RMS(Cart)=  0.00001307 RMS(Int)=  0.02532973
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02532973
+ Iteration  1 RMS(Cart)=  0.01004016 RMS(Int)=  0.01493572
+ Iteration  2 RMS(Cart)=  0.00592421 RMS(Int)=  0.01664299
+ Iteration  3 RMS(Cart)=  0.00349340 RMS(Int)=  0.01895686
+ Iteration  4 RMS(Cart)=  0.00205912 RMS(Int)=  0.02062740
+ Iteration  5 RMS(Cart)=  0.00121337 RMS(Int)=  0.02169238
+ Iteration  6 RMS(Cart)=  0.00071488 RMS(Int)=  0.02234349
+ Iteration  7 RMS(Cart)=  0.00042115 RMS(Int)=  0.02273452
+ Iteration  8 RMS(Cart)=  0.00024809 RMS(Int)=  0.02296730
+ Iteration  9 RMS(Cart)=  0.00014614 RMS(Int)=  0.02310524
+ Iteration 10 RMS(Cart)=  0.00008608 RMS(Int)=  0.02318677
+ Iteration 11 RMS(Cart)=  0.00005070 RMS(Int)=  0.02323489
+ Iteration 12 RMS(Cart)=  0.00002987 RMS(Int)=  0.02326327
+ Iteration 13 RMS(Cart)=  0.00001759 RMS(Int)=  0.02327999
+ Iteration 14 RMS(Cart)=  0.00001036 RMS(Int)=  0.02328985
+ Iteration 15 RMS(Cart)=  0.00000610 RMS(Int)=  0.02329566
+ Iteration 16 RMS(Cart)=  0.00000360 RMS(Int)=  0.02329908
+ Iteration 17 RMS(Cart)=  0.00000212 RMS(Int)=  0.02330109
+ Iteration 18 RMS(Cart)=  0.00000125 RMS(Int)=  0.02330228
+ Iteration 19 RMS(Cart)=  0.00000073 RMS(Int)=  0.02330298
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014066    0.000496   -0.024937
+      2          6           0       -1.514066   -0.000496   -0.024937
+      3          1           0        0.407841    1.012436   -0.024939
+      4          1           0        0.380577   -0.437058    0.898174
+      5          1           0        0.434077   -0.569416   -0.848298
+      6          1           0       -1.907841   -1.012436   -0.024939
+      7          1           0       -1.880577    0.437058    0.898174
+      8          1           0       -1.934077    0.569416   -0.848298
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528131   0.000000
+     3  H    1.085855   2.172500   0.000000
+     4  H    1.085319   2.152298   1.718695   0.000000
+     5  H    1.085879   2.190172   1.783498   1.752297   0.000000
+     6  H    2.172500   1.085855   3.076116   2.533782   2.521660
+     7  H    2.152298   1.085319   2.533782   2.424230   3.069328
+     8  H    2.190172   1.085879   2.521660   3.069328   2.627755
+                    6          7          8
+     6  H    0.000000
+     7  H    1.718695   0.000000
+     8  H    1.783498   1.752297   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764066   -0.011083
+      2          6           0       -0.000000   -0.764066   -0.011083
+      3          1           0       -1.011684    1.158498   -0.011085
+      4          1           0        0.437791    1.130293    0.912028
+      5          1           0        0.570185    1.183707   -0.834444
+      6          1           0        1.011684   -1.158498   -0.011085
+      7          1           0       -0.437791   -1.130293    0.912028
+      8          1           0       -0.570185   -1.183707   -0.834444
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6791037          20.0559647          20.0385147
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3731647442 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000    0.000000   -0.000451 Ang=  -0.05 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2275665108     A.U. after    9 cycles
+            NFock=  9  Conv=0.17D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000038139    0.000428858    0.008050761
+      2        6           0.000038139   -0.000428858    0.008050761
+      3        1          -0.000135485   -0.000067293   -0.006517136
+      4        1           0.000255996   -0.004244004   -0.000483368
+      5        1          -0.000344928    0.003796835   -0.001050256
+      6        1           0.000135485    0.000067293   -0.006517136
+      7        1          -0.000255996    0.004244004   -0.000483368
+      8        1           0.000344928   -0.003796835   -0.001050256
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008050761 RMS     0.003433230
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005569336 RMS     0.002090372
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01598   0.05461   0.06003   0.06043   0.15227
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18977   0.21430
+     Eigenvalues ---    0.34833   0.41220   0.46209   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478551000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.12354752D-03 EMin= 1.59817337D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05083647 RMS(Int)=  0.00207528
+ Iteration  2 RMS(Cart)=  0.00186893 RMS(Int)=  0.00040368
+ Iteration  3 RMS(Cart)=  0.00000069 RMS(Int)=  0.00040368
+ Iteration  1 RMS(Cart)=  0.00000727 RMS(Int)=  0.00001081
+ Iteration  2 RMS(Cart)=  0.00000429 RMS(Int)=  0.00001205
+ Iteration  3 RMS(Cart)=  0.00000253 RMS(Int)=  0.00001373
+ Iteration  4 RMS(Cart)=  0.00000149 RMS(Int)=  0.00001494
+ Iteration  5 RMS(Cart)=  0.00000088 RMS(Int)=  0.00001571
+ ClnCor:  largest displacement from symmetrization is 5.71D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88775  -0.00026   0.00000  -0.00223  -0.00223   2.88552
+    R2        2.05197  -0.00011   0.00000  -0.00012  -0.00012   2.05185
+    R3        2.05095   0.00139   0.00000   0.00071   0.00071   2.05167
+    R4        2.05201  -0.00133   0.00000  -0.00050  -0.00050   2.05152
+    R5        2.05197  -0.00011   0.00000  -0.00012  -0.00012   2.05185
+    R6        2.05095   0.00139   0.00000   0.00071   0.00071   2.05167
+    R7        2.05201  -0.00133   0.00000  -0.00050  -0.00050   2.05152
+    A1        1.94255  -0.00020   0.00000   0.00063  -0.00015   1.94239
+    A2        1.91499   0.00107   0.00000   0.02246   0.02223   1.93722
+    A3        1.96758  -0.00110   0.00000  -0.02416  -0.02450   1.94308
+    A4        1.82684   0.00316   0.00000   0.04792   0.04728   1.87412
+    A5        1.92713  -0.00254   0.00000  -0.04159  -0.04243   1.88471
+    A6        1.87833  -0.00003   0.00000   0.00087   0.00107   1.87940
+    A7        1.94255  -0.00020   0.00000   0.00063  -0.00015   1.94239
+    A8        1.91499   0.00107   0.00000   0.02246   0.02223   1.93722
+    A9        1.96758  -0.00110   0.00000  -0.02416  -0.02450   1.94308
+   A10        1.82684   0.00316   0.00000   0.04792   0.04728   1.87412
+   A11        1.92713  -0.00254   0.00000  -0.04159  -0.04243   1.88471
+   A12        1.87833  -0.00003   0.00000   0.00087   0.00107   1.87940
+    D1        3.14159  -0.00557   0.00000   0.00000   0.00001  -3.14159
+    D2       -1.12796  -0.00119   0.00000   0.07237   0.07260  -1.05535
+    D3        0.96511  -0.00120   0.00000   0.07315   0.07289   1.03800
+    D4       -1.12796  -0.00119   0.00000   0.07237   0.07260  -1.05535
+    D5        0.88568   0.00320   0.00000   0.14474   0.14520   1.03088
+    D6        2.97875   0.00318   0.00000   0.14552   0.14548   3.12424
+    D7        0.96511  -0.00120   0.00000   0.07315   0.07289   1.03800
+    D8        2.97875   0.00318   0.00000   0.14552   0.14548   3.12424
+    D9       -1.21136   0.00317   0.00000   0.14630   0.14577  -1.06559
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002765     0.000450     NO
+ RMS     Force            0.001318     0.000300     NO
+ Maximum Displacement     0.114368     0.001800     NO
+ RMS     Displacement     0.050867     0.001200     NO
+ Predicted change in Energy=-1.186506D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013474    0.001360   -0.002712
+      2          6           0       -1.513474   -0.001360   -0.002712
+      3          1           0        0.405924    1.013744   -0.002709
+      4          1           0        0.403343   -0.497579    0.879217
+      5          1           0        0.409273   -0.511593   -0.873795
+      6          1           0       -1.905924   -1.013744   -0.002709
+      7          1           0       -1.903343    0.497579    0.879217
+      8          1           0       -1.909273    0.511593   -0.873795
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.526950   0.000000
+     3  H    1.085790   2.171296   0.000000
+     4  H    1.085696   2.167537   1.749828   0.000000
+     5  H    1.085617   2.171654   1.756547   1.753078   0.000000
+     6  H    2.171296   1.085790   3.074956   2.525259   2.524101
+     7  H    2.167537   1.085696   2.525259   2.512198   3.072405
+     8  H    2.171654   1.085617   2.524101   3.072405   2.534279
+                    6          7          8
+     6  H    0.000000
+     7  H    1.749828   0.000000
+     8  H    1.756547   1.753078   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763475   -0.001205
+      2          6           0       -0.000000   -0.763475   -0.001205
+      3          1           0       -1.011684    1.157728   -0.001203
+      4          1           0        0.499632    1.152455    0.880723
+      5          1           0        0.513658    1.158360   -0.872288
+      6          1           0        1.011684   -1.157728   -0.001203
+      7          1           0       -0.499632   -1.152455    0.880723
+      8          1           0       -0.513658   -1.158360   -0.872288
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5757179          20.0786303          20.0779788
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3865295082 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000385 Ang=   0.04 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287406647     A.U. after    9 cycles
+            NFock=  9  Conv=0.15D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000276525   -0.000312273    0.000930774
+      2        6          -0.000276525    0.000312273    0.000930774
+      3        1          -0.000185789   -0.000104040   -0.000683687
+      4        1           0.000112531   -0.000367309   -0.000168997
+      5        1           0.000064529    0.000435908   -0.000078090
+      6        1           0.000185789    0.000104040   -0.000683687
+      7        1          -0.000112531    0.000367309   -0.000168997
+      8        1          -0.000064529   -0.000435908   -0.000078090
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000930774 RMS     0.000400989
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000589344 RMS     0.000249083
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.17D-03 DEPred=-1.19D-03 R= 9.90D-01
+ TightC=F SS=  1.41D+00  RLast= 3.41D-01 DXNew= 2.1585D+00 1.0222D+00
+ Trust test= 9.90D-01 RLast= 3.41D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01621   0.05724   0.05785   0.06073   0.15217
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18972   0.21442
+     Eigenvalues ---    0.34831   0.41218   0.46146   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478541000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.56126642D-06 EMin= 1.62086501D-02
+ Quartic linear search produced a step of  0.11795.
+ Iteration  1 RMS(Cart)=  0.00613149 RMS(Int)=  0.00006101
+ Iteration  2 RMS(Cart)=  0.00002729 RMS(Int)=  0.00005338
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005338
+ Iteration  1 RMS(Cart)=  0.00000199 RMS(Int)=  0.00000295
+ Iteration  2 RMS(Cart)=  0.00000117 RMS(Int)=  0.00000329
+ Iteration  3 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000375
+ ClnCor:  largest displacement from symmetrization is 2.28D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88552   0.00027  -0.00026   0.00098   0.00072   2.88624
+    R2        2.05185  -0.00016  -0.00001  -0.00037  -0.00039   2.05146
+    R3        2.05167   0.00007   0.00008  -0.00023  -0.00015   2.05152
+    R4        2.05152  -0.00012  -0.00006  -0.00001  -0.00007   2.05145
+    R5        2.05185  -0.00016  -0.00001  -0.00037  -0.00039   2.05146
+    R6        2.05167   0.00007   0.00008  -0.00023  -0.00015   2.05152
+    R7        2.05152  -0.00012  -0.00006  -0.00001  -0.00007   2.05145
+    A1        1.94239  -0.00026  -0.00002  -0.00163  -0.00175   1.94064
+    A2        1.93722   0.00030   0.00262   0.00119   0.00378   1.94100
+    A3        1.94308   0.00003  -0.00289   0.00096  -0.00198   1.94110
+    A4        1.87412   0.00032   0.00558  -0.00024   0.00526   1.87938
+    A5        1.88471  -0.00027  -0.00500  -0.00027  -0.00539   1.87932
+    A6        1.87940  -0.00011   0.00013  -0.00003   0.00012   1.87952
+    A7        1.94239  -0.00026  -0.00002  -0.00163  -0.00175   1.94064
+    A8        1.93722   0.00030   0.00262   0.00119   0.00378   1.94100
+    A9        1.94308   0.00003  -0.00289   0.00096  -0.00198   1.94110
+   A10        1.87412   0.00032   0.00558  -0.00024   0.00526   1.87938
+   A11        1.88471  -0.00027  -0.00500  -0.00027  -0.00539   1.87932
+   A12        1.87940  -0.00011   0.00013  -0.00003   0.00012   1.87952
+    D1       -3.14159  -0.00059   0.00000   0.00000  -0.00000  -3.14159
+    D2       -1.05535  -0.00017   0.00856  -0.00059   0.00800  -1.04735
+    D3        1.03800  -0.00009   0.00860   0.00081   0.00937   1.04737
+    D4       -1.05535  -0.00017   0.00856  -0.00059   0.00800  -1.04735
+    D5        1.03088   0.00026   0.01713  -0.00119   0.01600   1.04688
+    D6        3.12424   0.00034   0.01716   0.00021   0.01737  -3.14158
+    D7        1.03800  -0.00009   0.00860   0.00081   0.00937   1.04737
+    D8        3.12424   0.00034   0.01716   0.00021   0.01737  -3.14158
+    D9       -1.06559   0.00042   0.01719   0.00161   0.01873  -1.04685
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000360     0.000450     YES
+ RMS     Force            0.000182     0.000300     YES
+ Maximum Displacement     0.013653     0.001800     NO
+ RMS     Displacement     0.006130     0.001200     NO
+ Predicted change in Energy=-1.448168D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013665    0.000721   -0.000015
+      2          6           0       -1.513665   -0.000721   -0.000015
+      3          1           0        0.405116    1.013271   -0.000012
+      4          1           0        0.406923   -0.504804    0.876544
+      5          1           0        0.407008   -0.504757   -0.876517
+      6          1           0       -1.905116   -1.013271   -0.000012
+      7          1           0       -1.906923    0.504804    0.876544
+      8          1           0       -1.907008    0.504757   -0.876517
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527330   0.000000
+     3  H    1.085584   2.170230   0.000000
+     4  H    1.085616   2.170510   1.752971   0.000000
+     5  H    1.085580   2.170552   1.752904   1.753061   0.000000
+     6  H    2.170230   1.085584   3.073116   2.524364   2.524434
+     7  H    2.170510   1.085616   2.524364   2.524519   3.073551
+     8  H    2.170552   1.085580   2.524434   3.073551   2.524637
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752971   0.000000
+     8  H    1.752904   1.753061   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.763665   -0.000006
+      2          6           0       -0.000000   -0.763665   -0.000006
+      3          1           0       -1.012181    1.156071   -0.000004
+      4          1           0        0.505895    1.156447    0.876552
+      5          1           0        0.505848    1.156531   -0.876509
+      6          1           0        1.012181   -1.156071   -0.000004
+      7          1           0       -0.505895   -1.156447    0.876552
+      8          1           0       -0.505848   -1.156531   -0.876509
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5922017          20.0716361          20.0711712
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3840811348 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000000   -0.000000   -0.000284 Ang=  -0.03 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287549865     A.U. after    8 cycles
+            NFock=  8  Conv=0.26D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000012378    0.000078419    0.000017436
+      2        6          -0.000012378   -0.000078419    0.000017436
+      3        1           0.000035507    0.000004829    0.000004179
+      4        1          -0.000007432   -0.000001038   -0.000019148
+      5        1          -0.000006254   -0.000018468   -0.000002467
+      6        1          -0.000035507   -0.000004829    0.000004179
+      7        1           0.000007432    0.000001038   -0.000019148
+      8        1           0.000006254    0.000018468   -0.000002467
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000078419 RMS     0.000026953
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000053082 RMS     0.000020220
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.43D-05 DEPred=-1.45D-05 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 4.09D-02 DXNew= 2.1585D+00 1.2262D-01
+ Trust test= 9.89D-01 RLast= 4.09D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01607   0.05753   0.05756   0.06089   0.15215
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.19252   0.21450
+     Eigenvalues ---    0.34759   0.41229   0.46183   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478861000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.65328694D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99828    0.00172
+ Iteration  1 RMS(Cart)=  0.00012294 RMS(Int)=  0.00000002
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000061
+ ClnCor:  largest displacement from symmetrization is 1.28D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88624   0.00003  -0.00000   0.00008   0.00007   2.88631
+    R2        2.05146   0.00002   0.00000   0.00003   0.00003   2.05149
+    R3        2.05152  -0.00002   0.00000  -0.00004  -0.00004   2.05148
+    R4        2.05145   0.00001   0.00000   0.00002   0.00002   2.05147
+    R5        2.05146   0.00002   0.00000   0.00003   0.00003   2.05149
+    R6        2.05152  -0.00002   0.00000  -0.00004  -0.00004   2.05148
+    R7        2.05145   0.00001   0.00000   0.00002   0.00002   2.05147
+    A1        1.94064   0.00005   0.00000   0.00030   0.00031   1.94095
+    A2        1.94100  -0.00001  -0.00001  -0.00009  -0.00010   1.94090
+    A3        1.94110  -0.00002   0.00000  -0.00015  -0.00015   1.94095
+    A4        1.87938  -0.00001  -0.00001   0.00002   0.00001   1.87939
+    A5        1.87932  -0.00001   0.00001   0.00003   0.00004   1.87936
+    A6        1.87952   0.00000  -0.00000  -0.00012  -0.00012   1.87940
+    A7        1.94064   0.00005   0.00000   0.00030   0.00031   1.94095
+    A8        1.94100  -0.00001  -0.00001  -0.00009  -0.00010   1.94090
+    A9        1.94110  -0.00002   0.00000  -0.00015  -0.00015   1.94095
+   A10        1.87938  -0.00001  -0.00001   0.00002   0.00001   1.87939
+   A11        1.87932  -0.00001   0.00001   0.00003   0.00004   1.87936
+   A12        1.87952   0.00000  -0.00000  -0.00012  -0.00012   1.87940
+    D1       -3.14159   0.00000   0.00000   0.00000  -0.00000  -3.14159
+    D2       -1.04735   0.00001  -0.00001   0.00017   0.00016  -1.04720
+    D3        1.04737  -0.00001  -0.00002  -0.00014  -0.00016   1.04721
+    D4       -1.04735   0.00001  -0.00001   0.00017   0.00016  -1.04720
+    D5        1.04688   0.00002  -0.00003   0.00034   0.00032   1.04719
+    D6       -3.14158  -0.00000  -0.00003   0.00003  -0.00000  -3.14158
+    D7        1.04737  -0.00001  -0.00002  -0.00014  -0.00016   1.04721
+    D8       -3.14158  -0.00000  -0.00003   0.00003  -0.00000  -3.14158
+    D9       -1.04685  -0.00002  -0.00003  -0.00029  -0.00032  -1.04717
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000053     0.000450     YES
+ RMS     Force            0.000021     0.000300     YES
+ Maximum Displacement     0.000343     0.001800     YES
+ RMS     Displacement     0.000123     0.001200     YES
+ Predicted change in Energy=-3.325976D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1905         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.2111         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.2166         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6803         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.677          -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6887         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1905         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.2111         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.2166         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6803         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.677          -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6887         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -179.9998         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            -60.009          -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)             60.01           -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            -60.009          -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)             59.9818         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)           -179.9993         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)             60.01           -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)           -179.9993         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)            -59.9803         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Summary of Optimized Potential Surface Scan (add -79.0 to energies):
+                           1         2         3         4         5
+     Eigenvalues --    -0.22875  -0.22846  -0.22764  -0.22647  -0.22526
+           R1           1.52752   1.52799   1.53022   1.53345   1.53705
+           R2           1.08563   1.08552   1.08532   1.08506   1.08478
+           R3           1.08563   1.08627   1.08582   1.08600   1.08546
+           R4           1.08563   1.08483   1.08502   1.08445   1.08450
+           R5           1.08563   1.08552   1.08532   1.08506   1.08478
+           R6           1.08563   1.08627   1.08582   1.08600   1.08546
+           R7           1.08563   1.08483   1.08502   1.08445   1.08450
+           A1         111.19977 111.24629 111.32231 111.41800 111.48547
+           A2         111.19979 110.91302 110.81843 110.86467 111.10183
+           A3         111.19979 111.52646 111.78287 111.96921 112.01166
+           A4         107.68871 107.15565 106.70111 106.41012 106.39668
+           A5         107.68871 108.13644 108.43105 108.48811 108.26401
+           A6         107.68870 107.67576 107.57064 107.44686 107.31887
+           A7         111.19977 111.24629 111.32231 111.41800 111.48547
+           A8         111.19979 110.91302 110.81843 110.86467 111.10183
+           A9         111.19979 111.52646 111.78287 111.96921 112.01166
+           A10        107.68871 107.15565 106.70111 106.41012 106.39668
+           A11        107.68871 108.13644 108.43105 108.48811 108.26401
+           A12        107.68870 107.67576 107.57064 107.44686 107.31887
+           D1         180.00000-169.99979-159.99969-149.99977-139.99976
+           D2         -60.00000 -50.83198 -41.41476 -31.68752 -21.50550
+           D3          60.00000  69.17738  78.56882  88.29559  98.50650
+           D4         -60.00000 -50.83198 -41.41476 -31.68752 -21.50550
+           D5          60.00000  68.33584  77.17016  86.62473  96.98877
+           D6         180.00000-171.65481-162.84626-153.39217-142.99924
+           D7          60.00000  69.17738  78.56882  88.29559  98.50650
+           D8         180.00000-171.65481-162.84626-153.39217-142.99924
+           D9         -60.00000 -51.64546 -42.86267 -33.40906 -22.98725
+                           6         7         8         9        10
+     Eigenvalues --    -0.22434  -0.22400  -0.22434  -0.22526  -0.22647
+           R1           1.54000   1.54117   1.54005   1.53714   1.53353
+           R2           1.08461   1.08461   1.08475   1.08499   1.08524
+           R3           1.08523   1.08464   1.08442   1.08430   1.08449
+           R4           1.08429   1.08462   1.08493   1.08544   1.08576
+           R5           1.08461   1.08461   1.08475   1.08499   1.08524
+           R6           1.08523   1.08464   1.08442   1.08430   1.08449
+           R7           1.08429   1.08462   1.08493   1.08544   1.08576
+           A1         111.54377 111.60545 111.61992 111.58320 111.51288
+           A2         111.43328 111.71534 111.88340 111.91154 111.80617
+           A3         111.89540 111.65068 111.35280 111.08501 110.91692
+           A4         106.67582 107.18860 107.77069 108.25108 108.49226
+           A5         107.79464 107.19511 106.66709 106.36482 106.36975
+           A6         107.22857 107.21499 107.27829 107.38537 107.50333
+           A7         111.54377 111.60545 111.61992 111.58320 111.51288
+           A8         111.43328 111.71534 111.88340 111.91154 111.80617
+           A9         111.89540 111.65068 111.35280 111.08501 110.91692
+           A10        106.67582 107.18860 107.77069 108.25108 108.49226
+           A11        107.79464 107.19511 106.66709 106.36482 106.36975
+           A12        107.22857 107.21499 107.27829 107.38537 107.50333
+           D1        -129.99975-119.99970-109.99967 -99.99969 -89.99977
+           D2         -10.89470  -0.00930  10.86343  21.47614  31.66228
+           D3         109.15160 120.04598 130.90940 141.49335 151.64323
+           D4         -10.89470  -0.00930  10.86343  21.47614  31.66228
+           D5         108.21035 119.98110 131.72653 142.95198 153.32434
+           D6        -131.74335-119.96362-108.22750 -97.03081 -86.69471
+           D7         109.15160 120.04598 130.90940 141.49335 151.64323
+           D8        -131.74335-119.96362-108.22750 -97.03081 -86.69471
+           D9         -11.69706   0.09166  11.81846  22.98639  33.28623
+                          11        12        13        14        15
+     Eigenvalues --    -0.22763  -0.22846  -0.22876  -0.22846  -0.22763
+           R1           1.53028   1.52809   1.52731   1.52807   1.53024
+           R2           1.08545   1.08558   1.08560   1.08549   1.08532
+           R3           1.08477   1.08522   1.08559   1.08598   1.08604
+           R4           1.08594   1.08582   1.08560   1.08516   1.08482
+           R5           1.08545   1.08558   1.08560   1.08549   1.08532
+           R6           1.08477   1.08522   1.08559   1.08598   1.08604
+           R7           1.08594   1.08582   1.08560   1.08516   1.08482
+           A1         111.40968 111.29185 111.20411 111.19627 111.26429
+           A2         111.61325 111.39990 111.19986 111.03741 110.96086
+           A3         110.89408 111.00331 111.20889 111.46040 111.69749
+           A4         108.45209 108.15185 107.68085 107.15148 106.67726
+           A5         106.65439 107.13789 107.68028 108.15486 108.45995
+           A6         107.60621 107.66986 107.69065 107.65415 107.56943
+           A7         111.40968 111.29185 111.20411 111.19627 111.26429
+           A8         111.61325 111.39990 111.19986 111.03741 110.96086
+           A9         110.89408 111.00331 111.20889 111.46040 111.69749
+           A10        108.45209 108.15185 107.68085 107.15148 106.67726
+           A11        106.65439 107.13789 107.68028 108.15486 108.45995
+           A12        107.60621 107.66986 107.69065 107.65415 107.56943
+           D1         -79.99970 -69.99961 -59.99959 -49.99960 -39.99965
+           D2          41.40145  50.78729  59.99342  69.21212  78.61070
+           D3         161.36796 170.76542-179.99795-170.76607-161.36757
+           D4          41.40145  50.78729  59.99342  69.21212  78.61070
+           D5         162.80260 171.57419 179.98643-171.57616-162.77896
+           D6         -77.23089 -68.44768 -60.00493 -51.55434 -42.75722
+           D7         161.36796 170.76542-179.99795-170.76607-161.36757
+           D8         -77.23089 -68.44768 -60.00493 -51.55434 -42.75722
+           D9          42.73562  51.53046  60.00370  68.46747  77.26451
+                          16        17        18        19        20
+     Eigenvalues --    -0.22647  -0.22526  -0.22434  -0.22400  -0.22434
+           R1           1.53347   1.53708   1.54004   1.54123   1.54012
+           R2           1.08506   1.08487   1.08469   1.08466   1.08471
+           R3           1.08606   1.08561   1.08519   1.08463   1.08435
+           R4           1.08439   1.08426   1.08423   1.08457   1.08503
+           R5           1.08506   1.08487   1.08469   1.08466   1.08471
+           R6           1.08606   1.08561   1.08519   1.08463   1.08435
+           R7           1.08439   1.08426   1.08423   1.08457   1.08503
+           A1         111.39304 111.52370 111.61868 111.64475 111.60193
+           A2         110.98870 111.14119 111.38546 111.66052 111.86579
+           A3         111.86951 111.93510 111.86601 111.66587 111.39957
+           A4         106.37703 106.35482 106.64983 107.19427 107.81154
+           A5         108.52066 108.28901 107.80216 107.18355 106.63768
+           A6         107.45118 107.33562 107.24909 107.22126 107.25494
+           A7         111.39304 111.52370 111.61868 111.64475 111.60193
+           A8         110.98870 111.14119 111.38546 111.66052 111.86579
+           A9         111.86951 111.93510 111.86601 111.66587 111.39957
+           A10        106.37703 106.35482 106.64983 107.19427 107.81154
+           A11        108.52066 108.28901 107.80216 107.18355 106.63768
+           A12        107.45118 107.33562 107.24909 107.22126 107.25494
+           D1         -29.99958 -19.99959  -9.99966   0.00029  10.00034
+           D2          88.33588  98.49292 109.09050 119.98729 130.89092
+           D3        -151.65769-141.49862-130.89016-119.97671-109.07269
+           D4          88.33588  98.49292 109.09050 119.98729 130.89092
+           D5        -153.32865-143.01458-131.81934-120.02571-108.21849
+           D6         -33.32222 -23.00612 -11.80000   0.01029  11.81789
+           D7        -151.65769-141.49862-130.89016-119.97671-109.07269
+           D8         -33.32222 -23.00612 -11.80000   0.01029  11.81789
+           D9          86.68420  97.00235 108.21934 120.04629 131.85427
+                          21        22        23        24        25
+     Eigenvalues --    -0.22526  -0.22647  -0.22763  -0.22846  -0.22876
+           R1           1.53719   1.53359   1.53034   1.52811   1.52732
+           R2           1.08487   1.08507   1.08530   1.08550   1.08560
+           R3           1.08427   1.08448   1.08481   1.08524   1.08560
+           R4           1.08557   1.08592   1.08604   1.08589   1.08558
+           R5           1.08487   1.08507   1.08530   1.08550   1.08560
+           R6           1.08427   1.08448   1.08481   1.08524   1.08560
+           R7           1.08557   1.08592   1.08604   1.08589   1.08558
+           A1         111.50053 111.36655 111.24312 111.18738 111.20461
+           A2         111.93843 111.86929 111.69397 111.45414 111.19981
+           A3         111.16078 111.02320 111.00184 111.06117 111.21027
+           A4         108.30003 108.53205 108.47458 108.15970 107.68110
+           A5         106.33821 106.35497 106.65123 107.14258 107.67879
+           A6         107.34140 107.45368 107.56365 107.64920 107.68994
+           A7         111.50053 111.36655 111.24312 111.18738 111.20461
+           A8         111.93843 111.86929 111.69397 111.45414 111.19981
+           A9         111.16078 111.02320 111.00184 111.06117 111.21027
+           A10        108.30003 108.53205 108.47458 108.15970 107.68110
+           A11        106.33821 106.35497 106.65123 107.14258 107.67879
+           A12        107.34140 107.45368 107.56365 107.64920 107.68994
+           D1          20.00030  30.00042  40.00028  50.00029  60.00029
+           D2         141.49937 151.65417 161.36963 170.76252 179.99393
+           D3         -98.46904 -88.31273 -78.59042 -69.21006 -59.99745
+           D4         141.49937 151.65417 161.36963 170.76252 179.99393
+           D5         -97.00155 -86.69207 -77.26102 -68.47525 -60.01243
+           D6          23.03003  33.34103  42.77894  51.55217  59.99619
+           D7         -98.46904 -88.31273 -78.59042 -69.21006 -59.99745
+           D8          23.03003  33.34103  42.77894  51.55217  59.99619
+           D9         143.06162 153.37413 162.81889 171.57958-179.99519
+                          26        27        28        29        30
+     Eigenvalues --    -0.22846  -0.22763  -0.22647  -0.22526  -0.22434
+           R1           1.52807   1.53025   1.53348   1.53707   1.53998
+           R2           1.08557   1.08545   1.08522   1.08499   1.08476
+           R3           1.08590   1.08597   1.08586   1.08549   1.08507
+           R4           1.08516   1.08477   1.08443   1.08427   1.08431
+           R5           1.08557   1.08545   1.08522   1.08499   1.08476
+           R6           1.08590   1.08597   1.08586   1.08549   1.08507
+           R7           1.08516   1.08477   1.08443   1.08427   1.08431
+           A1         111.28990 111.40944 111.52045 111.59428 111.62650
+           A2         110.98459 110.87078 110.90431 111.08833 111.37327
+           A3         111.42215 111.64573 111.83085 111.92236 111.87280
+           A4         107.14859 106.67563 106.38320 106.36873 106.66389
+           A5         108.14066 108.43097 108.47555 108.23933 107.76852
+           A6         107.66846 107.59620 107.48532 107.36622 107.26626
+           A7         111.28990 111.40944 111.52045 111.59428 111.62650
+           A8         110.98459 110.87078 110.90431 111.08833 111.37327
+           A9         111.42215 111.64573 111.83085 111.92236 111.87280
+           A10        107.14859 106.67563 106.38320 106.36873 106.66389
+           A11        108.14066 108.43097 108.47555 108.23933 107.76852
+           A12        107.66846 107.59620 107.48532 107.36622 107.26626
+           D1          70.00027  80.00034  90.00035 100.00031 110.00026
+           D2        -170.76495-161.35609-151.62914-141.47838-130.89473
+           D3         -50.78631 -41.39631 -31.66307 -21.47595 -10.85724
+           D4        -170.76495-161.35609-151.62914-141.47838-130.89473
+           D5         -51.53017 -42.71252 -33.25862 -22.95706 -11.78972
+           D6          68.44847  77.24727  86.70744  97.04537 108.24777
+           D7         -50.78631 -41.39631 -31.66307 -21.47595 -10.85724
+           D8          68.44847  77.24727  86.70744  97.04537 108.24777
+           D9        -171.57289-162.79295-153.32650-142.95220-131.71474
+                          31        32        33        34        35
+     Eigenvalues --    -0.22400  -0.22434  -0.22526  -0.22647  -0.22764
+           R1           1.54113   1.54002   1.53711   1.53351   1.53027
+           R2           1.08465   1.08468   1.08485   1.08509   1.08535
+           R3           1.08465   1.08443   1.08443   1.08462   1.08492
+           R4           1.08458   1.08501   1.08545   1.08578   1.08590
+           R5           1.08465   1.08468   1.08485   1.08509   1.08535
+           R6           1.08465   1.08443   1.08443   1.08462   1.08492
+           R7           1.08458   1.08501   1.08545   1.08578   1.08590
+           A1         111.62650 111.59450 111.52442 111.42177 111.31130
+           A2         111.66913 111.89531 111.99919 111.96211 111.78719
+           A3         111.67304 111.37027 111.06419 110.85816 110.82044
+           A4         107.19547 107.79484 108.27003 108.49259 108.43382
+           A5         107.18573 106.67352 106.38981 106.40932 106.69925
+           A6         107.22054 107.24336 107.33110 107.45362 107.57462
+           A7         111.62650 111.59450 111.52442 111.42177 111.31130
+           A8         111.66913 111.89531 111.99919 111.96211 111.78719
+           A9         111.67304 111.37027 111.06419 110.85816 110.82044
+           A10        107.19547 107.79484 108.27003 108.49259 108.43382
+           A11        107.18573 106.67352 106.38981 106.40932 106.69925
+           A12        107.22054 107.24336 107.33110 107.45362 107.57462
+           D1         120.00033 130.00034 140.00030 150.00024 160.00032
+           D2        -120.01777-109.11506 -98.47917 -88.29167 -78.56938
+           D3           0.02818  10.90654  21.51400  31.69080  41.42352
+           D4        -120.01777-109.11506 -98.47917 -88.29167 -78.56938
+           D5          -0.03588  11.76954  23.04137  33.41642  42.86092
+           D6         120.01007 131.79114 143.03454 153.39889 162.85382
+           D7           0.02818  10.90654  21.51400  31.69080  41.42352
+           D8         120.01007 131.79114 143.03454 153.39889 162.85382
+           D9        -119.94398-108.18727 -96.97229 -86.61865 -77.15328
+                          36        37
+     Eigenvalues --    -0.22846  -0.22875
+           R1           1.52809   1.52733
+           R2           1.08552   1.08558
+           R3           1.08528   1.08562
+           R4           1.08582   1.08558
+           R5           1.08552   1.08558
+           R6           1.08528   1.08562
+           R7           1.08582   1.08558
+           A1         111.22583 111.19051
+           A2         111.51418 111.21109
+           A3         110.95529 111.21664
+           A4         108.13677 107.68033
+           A5         107.16207 107.67701
+           A6         107.65940 107.68873
+           A7         111.22583 111.19051
+           A8         111.51418 111.21109
+           A9         110.95529 111.21664
+           A10        108.13677 107.68033
+           A11        107.16207 107.67701
+           A12        107.65940 107.68873
+           D1         170.00027-179.99976
+           D2         -69.19905 -60.00900
+           D3          50.80995  60.00995
+           D4         -69.19905 -60.00900
+           D5          51.60163  59.98175
+           D6         171.61062-179.99929
+           D7          50.80995  60.00995
+           D8         171.61062-179.99929
+           D9         -68.38038 -59.98033
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013665    0.000721   -0.000015
+      2          6           0       -1.513665   -0.000721   -0.000015
+      3          1           0        0.405116    1.013271   -0.000012
+      4          1           0        0.406923   -0.504804    0.876544
+      5          1           0        0.407008   -0.504757   -0.876517
+      6          1           0       -1.905116   -1.013271   -0.000012
+      7          1           0       -1.906923    0.504804    0.876544
+      8          1           0       -1.907008    0.504757   -0.876517
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527330   0.000000
+     3  H    1.085584   2.170230   0.000000
+     4  H    1.085616   2.170510   1.752971   0.000000
+     5  H    1.085580   2.170552   1.752904   1.753061   0.000000
+     6  H    2.170230   1.085584   3.073116   2.524364   2.524434
+     7  H    2.170510   1.085616   2.524364   2.524519   3.073551
+     8  H    2.170552   1.085580   2.524434   3.073551   2.524637
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752971   0.000000
+     8  H    1.752904   1.753061   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763665   -0.000006
+      2          6           0       -0.000000   -0.763665   -0.000006
+      3          1           0       -1.012181    1.156071   -0.000004
+      4          1           0        0.505895    1.156447    0.876552
+      5          1           0        0.505848    1.156531   -0.876509
+      6          1           0        1.012181   -1.156071   -0.000004
+      7          1           0       -0.505895   -1.156447    0.876552
+      8          1           0       -0.505848   -1.156531   -0.876509
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5922017          20.0716361          20.0711712
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ The electronic state is 1-A.
+ Alpha  occ. eigenvalues --  -11.21018 -11.20959  -1.01876  -0.84359  -0.59790
+ Alpha  occ. eigenvalues --   -0.59789  -0.50923  -0.48796  -0.48792
+ Alpha virt. eigenvalues --    0.24297   0.30273   0.31802   0.31805   0.33905
+ Alpha virt. eigenvalues --    0.33909   0.41308   0.70717   0.73876   0.73879
+ Alpha virt. eigenvalues --    0.84682   0.84701   0.94353   1.15948   1.15949
+ Alpha virt. eigenvalues --    1.20778   1.20781   1.21171   1.26398   1.27846
+ Alpha virt. eigenvalues --    1.68911   1.80307   1.80325   2.25664   2.29361
+ Alpha virt. eigenvalues --    2.29396   2.62384   2.62408   2.68031   2.68057
+ Alpha virt. eigenvalues --    2.94038   4.58095   4.79782
+  Beta  occ. eigenvalues --  -11.21018 -11.20959  -1.01876  -0.84359  -0.59790
+  Beta  occ. eigenvalues --   -0.59789  -0.50923  -0.48796  -0.48792
+  Beta virt. eigenvalues --    0.24297   0.30273   0.31802   0.31805   0.33905
+  Beta virt. eigenvalues --    0.33909   0.41308   0.70717   0.73876   0.73879
+  Beta virt. eigenvalues --    0.84682   0.84701   0.94353   1.15948   1.15949
+  Beta virt. eigenvalues --    1.20778   1.20781   1.21171   1.26398   1.27846
+  Beta virt. eigenvalues --    1.68911   1.80307   1.80325   2.25664   2.29361
+  Beta virt. eigenvalues --    2.29396   2.62384   2.62408   2.68031   2.68057
+  Beta virt. eigenvalues --    2.94038   4.58095   4.79782
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    5.074388   0.328587   0.395145   0.395147   0.395147  -0.037637
+     2  C    0.328587   5.074388  -0.037637  -0.037599  -0.037592   0.395145
+     3  H    0.395145  -0.037637   0.544990  -0.029619  -0.029626   0.003995
+     4  H    0.395147  -0.037599  -0.029619   0.544919  -0.029608  -0.002882
+     5  H    0.395147  -0.037592  -0.029626  -0.029608   0.544906  -0.002881
+     6  H   -0.037637   0.395145   0.003995  -0.002882  -0.002881   0.544990
+     7  H   -0.037599   0.395147  -0.002882  -0.002878   0.003989  -0.029619
+     8  H   -0.037592   0.395147  -0.002881   0.003989  -0.002877  -0.029626
+               7          8
+     1  C   -0.037599  -0.037592
+     2  C    0.395147   0.395147
+     3  H   -0.002882  -0.002881
+     4  H   -0.002878   0.003989
+     5  H    0.003989  -0.002877
+     6  H   -0.029619  -0.029626
+     7  H    0.544919  -0.029608
+     8  H   -0.029608   0.544906
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
+     2  C    0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000000
+     3  H    0.000000  -0.000000   0.000000  -0.000000  -0.000000   0.000000
+     4  H    0.000000  -0.000000  -0.000000   0.000000  -0.000000  -0.000000
+     5  H    0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
+     6  H   -0.000000   0.000000   0.000000  -0.000000  -0.000000   0.000000
+     7  H   -0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000
+     8  H   -0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.000000
+               7          8
+     1  C   -0.000000  -0.000000
+     2  C    0.000000   0.000000
+     3  H   -0.000000  -0.000000
+     4  H   -0.000000   0.000000
+     5  H    0.000000  -0.000000
+     6  H   -0.000000  -0.000000
+     7  H    0.000000  -0.000000
+     8  H   -0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C   -0.475587   0.000000
+     2  C   -0.475587   0.000000
+     3  H    0.158514   0.000000
+     4  H    0.158531   0.000000
+     5  H    0.158541   0.000000
+     6  H    0.158514   0.000000
+     7  H    0.158531   0.000000
+     8  H    0.158541   0.000000
+ Sum of Mulliken charges =   0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.000000   0.000000
+     2  C    0.000000   0.000000
+ Electronic spatial extent (au):  <R**2>=            109.3189
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=             -0.0000    Z=             -0.0001  Tot=              0.0001
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -14.9155   YY=            -15.5385   ZZ=            -14.9144
+   XY=              0.0008   XZ=             -0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.2073   YY=             -0.4157   ZZ=              0.2084
+   XY=              0.0008   XZ=             -0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=             -0.0000  ZZZ=             -0.0001  XYY=              0.0000
+  XXY=             -0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=              0.0000
+  YYZ=             -0.0005  XYZ=              0.0001
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -28.6030 YYYY=            -93.0358 ZZZZ=            -28.6038 XXXY=             -1.2136
+ XXXZ=             -0.0000 YYYX=              0.0039 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=            -19.2995 XXZZ=             -9.5350 YYZZ=            -19.2963
+ XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=              1.2153
+ N-N= 4.238408113481D+01 E-N=-2.684997893076D+02  KE= 7.920015159824D+01
+ Symmetry A    KE= 4.082255626649D+01
+ Symmetry B    KE= 3.837759533175D+01
+ Symmetry A    SP= 2.133573856857D-15
+ Symmetry B    SP= 1.744781464849D-15
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  H(1)               0.00000       0.00000       0.00000       0.00000
+     4  H(1)               0.00000       0.00000       0.00000       0.00000
+     5  H(1)               0.00000       0.00000       0.00000       0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     4 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     5 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ 1\1\GINC-MEM5\Scan\UHF\6-31G(d)\C2H6\HF6839\20-Jan-2023\0\\# opt=modre
+ dundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient\\Dihedral
+  Scan at UHF/6-31G*\\0,1\C,0.0136648046,0.0007206609,-0.0000145872\C,-
+ 1.5136648047,-0.0007206636,-0.0000145872\H,0.4051156738,1.0132714105,-
+ 0.0000124724\H,0.4069234515,-0.5048038482,0.8765442689\H,0.4070083114,
+ -0.5047568115,-0.8765172183\H,-1.905115674,-1.0132714132,-0.0000124724
+ \H,-1.9069234517,0.5048038455,0.8765442689\H,-1.9070083116,0.504756808
+ 7,-0.8765172183\\Version=ES64L-G16RevB.01\State=1-A\HF=-79.228755,-79.
+ 2284585,-79.2276351,-79.2264708,-79.2252587,-79.2243392,-79.2239963,-7
+ 9.2243396,-79.2252571,-79.2264671,-79.2276316,-79.2284578,-79.228755,-
+ 79.2284578,-79.2276318,-79.2264682,-79.2252588,-79.2243405,-79.2239967
+ ,-79.2243405,-79.2252588,-79.2264682,-79.2276317,-79.2284578,-79.22875
+ 5,-79.2284578,-79.2276316,-79.2264671,-79.2252571,-79.2243397,-79.2239
+ 966,-79.22434,-79.2252591,-79.2264709,-79.2276351,-79.2284591,-79.2287
+ 55\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
+ .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,
+ 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
+ .,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
+ .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RM
+ SD=3.538e-09,4.942e-09,3.467e-09,5.227e-09,9.133e-09,1.055e-09,1.078e-
+ 09,9.989e-09,8.502e-09,6.349e-09,4.444e-09,9.771e-09,7.440e-09,3.599e-
+ 09,4.135e-09,4.490e-09,4.360e-09,3.088e-09,3.982e-09,5.778e-09,6.329e-
+ 09,5.980e-09,1.753e-09,3.827e-09,3.976e-09,4.362e-09,5.659e-09,7.115e-
+ 09,8.705e-09,9.837e-09,1.031e-09,9.232e-09,7.301e-09,4.904e-09,2.696e-
+ 09,1.723e-09,2.558e-09\PG=C02 [X(C2H6)]\\@
+
+
+ THE WISE MAN HAS THE POWER TO REASON AWAY
+ WHAT A FOOL BELIEVES.
+                     - DOOBIE BROTHERS
+ Job cpu time:       0 days  0 hours 24 minutes 25.2 seconds.
+ Elapsed time:       0 days  0 hours  9 minutes 41.8 seconds.
+ File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      3 Scr=      1
+ Normal termination of Gaussian 16 at Fri Jan 20 15:29:46 2023.
diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log
new file mode 100644
index 0000000..657bc67
--- /dev/null
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log
@@ -0,0 +1,23312 @@
+ Entering Gaussian System, Link 0=g16
+ Initial command:
+ /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe "/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/ethane_HC_CT_CT_HC/multiplicity_1/guassian_runs/Gau-3515.inp" -scrdir="/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/ethane_HC_CT_CT_HC/multiplicity_1/guassian_runs/"
+ Entering Link 1 = /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe PID=      3619.
+
+ Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
+
+ This is part of the Gaussian(R) 16 program.  It is based on
+ the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+                    RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 16, Revision B.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
+ G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
+ J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
+ J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
+ F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
+ T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
+ G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
+ J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
+ T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
+ F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
+ V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
+ J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
+ J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
+ J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
+
+ ******************************************
+ Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
+                20-Jan-2023
+ ******************************************
+ %chk=HC_CT_CT_HC_multiplicity_1.chk
+ %nproc=4
+ Will use up to    4 processors via shared memory.
+ %mem=32GB
+ ----------------------------------------------------------------------
+ # opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrien
+ t
+ ----------------------------------------------------------------------
+ 1/18=120,19=15,38=1/1,3;
+ 2/9=2110,12=2,17=6,18=5,40=1/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4//1;
+ 5/5=2,7=1000,38=5/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(2);
+ 2/9=2110/2;
+ 99//99;
+ 2/9=2110/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3;
+ 4/5=5,16=3,69=1/1;
+ 5/5=2,7=1000,38=5/2;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(-5);
+ 2/9=2110/2;
+ 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
+ 99/9=1/99;
+ ---------------------------
+ Dihedral Scan at UHF/6-31G*
+ ---------------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ C                     0.        0.        0.
+ C                    -1.5       0.        0.
+ H                     0.3256   -0.9455    0.
+ H                     0.3256    0.4728   -0.8188
+ H                     0.3256    0.4728    0.8188
+ H                    -1.8256    0.9455    0.
+ H                    -1.8256   -0.4728   -0.8188
+ H                    -1.8256   -0.4728    0.8188
+
+ The following ModRedundant input section has been read:
+ D       3       1       2       6 S  36 10.000
+
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+                           ----------------------------
+                           !    Initial Parameters    !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5            estimate D2E/DX2                !
+ ! R2    R(1,3)                  1.0            estimate D2E/DX2                !
+ ! R3    R(1,4)                  1.0            estimate D2E/DX2                !
+ ! R4    R(1,5)                  1.0            estimate D2E/DX2                !
+ ! R5    R(2,6)                  1.0            estimate D2E/DX2                !
+ ! R6    R(2,7)                  1.0            estimate D2E/DX2                !
+ ! R7    R(2,8)                  1.0            estimate D2E/DX2                !
+ ! A1    A(2,1,3)              109.0021         estimate D2E/DX2                !
+ ! A2    A(2,1,4)              109.002          estimate D2E/DX2                !
+ ! A3    A(2,1,5)              109.002          estimate D2E/DX2                !
+ ! A4    A(3,1,4)              109.9391         estimate D2E/DX2                !
+ ! A5    A(3,1,5)              109.9391         estimate D2E/DX2                !
+ ! A6    A(4,1,5)              109.9306         estimate D2E/DX2                !
+ ! A7    A(1,2,6)              109.0021         estimate D2E/DX2                !
+ ! A8    A(1,2,7)              109.002          estimate D2E/DX2                !
+ ! A9    A(1,2,8)              109.002          estimate D2E/DX2                !
+ ! A10   A(6,2,7)              109.9391         estimate D2E/DX2                !
+ ! A11   A(6,2,8)              109.9391         estimate D2E/DX2                !
+ ! A12   A(7,2,8)              109.9306         estimate D2E/DX2                !
+ ! D1    D(3,1,2,6)            180.0            Scan                            !
+ ! D2    D(3,1,2,7)            -59.9966         estimate D2E/DX2                !
+ ! D3    D(3,1,2,8)             59.9966         estimate D2E/DX2                !
+ ! D4    D(4,1,2,6)            -59.9966         estimate D2E/DX2                !
+ ! D5    D(4,1,2,7)             60.0069         estimate D2E/DX2                !
+ ! D6    D(4,1,2,8)            180.0            estimate D2E/DX2                !
+ ! D7    D(5,1,2,6)             59.9966         estimate D2E/DX2                !
+ ! D8    D(5,1,2,7)            180.0            estimate D2E/DX2                !
+ ! D9    D(5,1,2,8)            -60.0069         estimate D2E/DX2                !
+ --------------------------------------------------------------------------------
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of optimizations in scan=  37
+ Number of steps in this run=     38 maximum allowed number of steps=    100.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          6           0       -1.500000    0.000000    0.000000
+      3          1           0        0.325600   -0.945500    0.000000
+      4          1           0        0.325600    0.472800   -0.818800
+      5          1           0        0.325600    0.472800    0.818800
+      6          1           0       -1.825600    0.945500    0.000000
+      7          1           0       -1.825600   -0.472800   -0.818800
+      8          1           0       -1.825600   -0.472800    0.818800
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.500000   0.000000
+     3  H    0.999993   2.055915   0.000000
+     4  H    0.999994   2.055916   1.637684   0.000000
+     5  H    0.999994   2.055916   1.637684   1.637600   0.000000
+     6  H    2.055915   0.999993   2.864183   2.349796   2.349796
+     7  H    2.055916   0.999994   2.349796   2.349855   2.864185
+     8  H    2.055916   0.999994   2.349796   2.864185   2.349855
+                    6          7          8
+     6  H    0.000000
+     7  H    1.637684   0.000000
+     8  H    1.637684   1.637600   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.750000    0.000000
+      2          6           0       -0.000000   -0.750000    0.000000
+      3          1           0       -0.945500    1.075600    0.000000
+      4          1           0        0.472800    1.075600    0.818800
+      5          1           0        0.472800    1.075600   -0.818800
+      6          1           0        0.945500   -1.075600    0.000000
+      7          1           0       -0.472800   -1.075600    0.818800
+      8          1           0       -0.472800   -1.075600   -0.818800
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          93.4881915          21.7849602          21.7846137
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        44.8611333526 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  6.52D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG)
+                 (AU) (BU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG)
+                 (AU) (BU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ The electronic state of the initial guess is 1-AG.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251619.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.1917277257     A.U. after    9 cycles
+            NFock=  9  Conv=0.48D-08     -V/T= 1.9889
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ The electronic state is 1-AG.
+ Alpha  occ. eigenvalues --  -11.17147 -11.17080  -1.04988  -0.87079  -0.62967
+ Alpha  occ. eigenvalues --   -0.62964  -0.51020  -0.51018  -0.50114
+ Alpha virt. eigenvalues --    0.25235   0.32426   0.34786   0.34786   0.34958
+ Alpha virt. eigenvalues --    0.34958   0.42311   0.69054   0.73143   0.73145
+ Alpha virt. eigenvalues --    0.79781   0.79783   0.97791   1.23514   1.23516
+ Alpha virt. eigenvalues --    1.30610   1.30659   1.30663   1.34029   1.38065
+ Alpha virt. eigenvalues --    1.73116   1.78721   1.78724   2.34506   2.35871
+ Alpha virt. eigenvalues --    2.35874   2.75465   2.75466   2.78086   2.78092
+ Alpha virt. eigenvalues --    2.99301   4.65596   4.84400
+  Beta  occ. eigenvalues --  -11.17147 -11.17080  -1.04988  -0.87079  -0.62967
+  Beta  occ. eigenvalues --   -0.62964  -0.51020  -0.51018  -0.50114
+  Beta virt. eigenvalues --    0.25235   0.32426   0.34786   0.34786   0.34958
+  Beta virt. eigenvalues --    0.34958   0.42311   0.69054   0.73143   0.73145
+  Beta virt. eigenvalues --    0.79781   0.79783   0.97791   1.23514   1.23516
+  Beta virt. eigenvalues --    1.30610   1.30659   1.30663   1.34029   1.38065
+  Beta virt. eigenvalues --    1.73116   1.78721   1.78724   2.34506   2.35871
+  Beta virt. eigenvalues --    2.35874   2.75465   2.75466   2.78086   2.78092
+  Beta virt. eigenvalues --    2.99301   4.65596   4.84400
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    5.031508   0.360564   0.407648   0.407649   0.407649  -0.042109
+     2  C    0.360564   5.031508  -0.042109  -0.042108  -0.042108   0.407648
+     3  H    0.407648  -0.042109   0.534785  -0.030423  -0.030423   0.005947
+     4  H    0.407649  -0.042108  -0.030423   0.534802  -0.030438  -0.004163
+     5  H    0.407649  -0.042108  -0.030423  -0.030438   0.534802  -0.004163
+     6  H   -0.042109   0.407648   0.005947  -0.004163  -0.004163   0.534785
+     7  H   -0.042108   0.407649  -0.004163  -0.004164   0.005947  -0.030423
+     8  H   -0.042108   0.407649  -0.004163   0.005947  -0.004164  -0.030423
+               7          8
+     1  C   -0.042108  -0.042108
+     2  C    0.407649   0.407649
+     3  H   -0.004163  -0.004163
+     4  H   -0.004164   0.005947
+     5  H    0.005947  -0.004164
+     6  H   -0.030423  -0.030423
+     7  H    0.534802  -0.030438
+     8  H   -0.030438   0.534802
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     3  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     4  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
+               7          8
+     1  C    0.000000   0.000000
+     2  C    0.000000   0.000000
+     3  H    0.000000   0.000000
+     4  H    0.000000   0.000000
+     5  H    0.000000   0.000000
+     6  H    0.000000   0.000000
+     7  H    0.000000   0.000000
+     8  H    0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C   -0.488694   0.000000
+     2  C   -0.488694   0.000000
+     3  H    0.162900   0.000000
+     4  H    0.162897   0.000000
+     5  H    0.162897   0.000000
+     6  H    0.162900   0.000000
+     7  H    0.162897   0.000000
+     8  H    0.162897   0.000000
+ Sum of Mulliken charges =   0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.000000   0.000000
+     2  C    0.000000   0.000000
+ Electronic spatial extent (au):  <R**2>=            100.8284
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=             -0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -14.3416   YY=            -15.4072   ZZ=            -14.3422
+   XY=              0.0001   XZ=              0.0000   YZ=             -0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.3554   YY=             -0.7102   ZZ=              0.3548
+   XY=              0.0001   XZ=              0.0000   YZ=             -0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=             -0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=             -0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -25.0427 YYYY=            -83.8210 ZZZZ=            -25.0424 XXXY=             -0.8077
+ XXXZ=              0.0000 YYYX=             -0.0002 YYYZ=              0.0000 ZZZX=             -0.0000
+ ZZZY=              0.0000 XXYY=            -17.5083 XXZZ=             -8.3474 YYZZ=            -17.5088
+ XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=              0.8072
+ N-N= 4.486113335256D+01 E-N=-2.741022060334D+02  KE= 8.008401250432D+01
+ Symmetry AG   KE= 3.935676189529D+01
+ Symmetry BG   KE= 2.245170723811D+00
+ Symmetry AU   KE= 1.914562370944D+00
+ Symmetry BU   KE= 3.656751751427D+01
+ Symmetry AG   SP= 0.000000000000D+00
+ Symmetry BG   SP= 0.000000000000D+00
+ Symmetry AU   SP= 0.000000000000D+00
+ Symmetry BU   SP= 0.000000000000D+00
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  H(1)               0.00000       0.00000       0.00000       0.00000
+     4  H(1)               0.00000       0.00000       0.00000       0.00000
+     5  H(1)               0.00000       0.00000       0.00000       0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     4 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     5 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.062661964    0.000008919    0.000000000
+      2        6           0.062661964   -0.000008919    0.000000000
+      3        1           0.031392037   -0.071328595   -0.000000000
+      4        1           0.031386401    0.035660170   -0.061778317
+      5        1           0.031386401    0.035660170    0.061778317
+      6        1          -0.031392037    0.071328595    0.000000000
+      7        1          -0.031386401   -0.035660170   -0.061778317
+      8        1          -0.031386401   -0.035660170    0.061778317
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.071328595 RMS     0.042959651
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.077664067 RMS     0.036662682
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.02267   0.06149   0.06149   0.06149   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.32377   0.47689   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.05875969D-02 EMin= 2.26667449D-02
+ Linear search not attempted -- first point.
+ Maximum step size (   0.300) exceeded in Quadratic search.
+    -- Step size scaled by   0.815
+ Iteration  1 RMS(Cart)=  0.06780095 RMS(Int)=  0.00071764
+ Iteration  2 RMS(Cart)=  0.00096876 RMS(Int)=  0.00016478
+ Iteration  3 RMS(Cart)=  0.00000071 RMS(Int)=  0.00016478
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 7.54D-13 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.83459   0.03150   0.00000   0.06507   0.06507   2.89966
+    R2        1.88971   0.07766   0.00000   0.11554   0.11554   2.00526
+    R3        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    R4        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    R5        1.88971   0.07766   0.00000   0.11554   0.11554   2.00526
+    R6        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    R7        1.88972   0.07766   0.00000   0.11554   0.11554   2.00526
+    A1        1.90245   0.00621   0.00000   0.02192   0.02167   1.92411
+    A2        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+    A3        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+    A4        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+    A5        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+    A6        1.91865  -0.00609   0.00000  -0.02149  -0.02174   1.89691
+    A7        1.90245   0.00621   0.00000   0.02192   0.02167   1.92411
+    A8        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+    A9        1.90244   0.00620   0.00000   0.02191   0.02166   1.92410
+   A10        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+   A11        1.91880  -0.00610   0.00000  -0.02155  -0.02180   1.89700
+   A12        1.91865  -0.00609   0.00000  -0.02149  -0.02174   1.89691
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04714  -0.00000   0.00000  -0.00002  -0.00002  -1.04716
+    D3        1.04714   0.00000   0.00000   0.00002   0.00002   1.04716
+    D4       -1.04714  -0.00000   0.00000  -0.00002  -0.00002  -1.04716
+    D5        1.04732  -0.00001   0.00000  -0.00004  -0.00004   1.04728
+    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D7        1.04714   0.00000   0.00000   0.00002   0.00002   1.04716
+    D8        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D9       -1.04732   0.00001   0.00000   0.00004   0.00004  -1.04728
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.077664     0.000450     NO
+ RMS     Force            0.037335     0.000300     NO
+ Maximum Displacement     0.111089     0.001800     NO
+ RMS     Displacement     0.068112     0.001200     NO
+ Predicted change in Energy=-3.725573D-02
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.017216    0.000003    0.000000
+      2          6           0       -1.517216   -0.000003    0.000000
+      3          1           0        0.384386   -0.995584    0.000000
+      4          1           0        0.384369    0.497837   -0.862191
+      5          1           0        0.384369    0.497837    0.862191
+      6          1           0       -1.884386    0.995584    0.000000
+      7          1           0       -1.884369   -0.497837   -0.862191
+      8          1           0       -1.884369   -0.497837    0.862191
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534432   0.000000
+     3  H    1.061135   2.146455   0.000000
+     4  H    1.061138   2.146449   1.724436   0.000000
+     5  H    1.061138   2.146449   1.724436   1.724383   0.000000
+     6  H    2.146455   1.061135   3.018622   2.477575   2.477575
+     7  H    2.146449   1.061138   2.477575   2.477607   3.018614
+     8  H    2.146449   1.061138   2.477575   3.018614   2.477607
+                    6          7          8
+     6  H    0.000000
+     7  H    1.724436   0.000000
+     8  H    1.724436   1.724383   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767216    0.000000
+      2          6           0       -0.000000   -0.767216    0.000000
+      3          1           0       -0.995589    1.134382    0.000000
+      4          1           0        0.497832    1.134371    0.862191
+      5          1           0        0.497832    1.134371   -0.862191
+      6          1           0        0.995589   -1.134382    0.000000
+      7          1           0       -0.497832   -1.134371    0.862191
+      8          1           0       -0.497832   -1.134371   -0.862191
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          84.3173062          20.2923559          20.2921547
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.8920234096 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  7.92D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000   -0.000001 Ang=  -0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (AU)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2260331794     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 1.9977
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.024759925    0.000010550   -0.000000000
+      2        6           0.024759925   -0.000010550   -0.000000000
+      3        1           0.008483772   -0.016511975   -0.000000000
+      4        1           0.008481314    0.008251762   -0.014303199
+      5        1           0.008481314    0.008251762    0.014303199
+      6        1          -0.008483772    0.016511975   -0.000000000
+      7        1          -0.008481314   -0.008251762   -0.014303199
+      8        1          -0.008481314   -0.008251762    0.014303199
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.024759925 RMS     0.011714966
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.018427528 RMS     0.008654070
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Update second derivatives using D2CorX and points    1    2
+ DE= -3.43D-02 DEPred=-3.73D-02 R= 9.21D-01
+ TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01
+ Trust test= 9.21D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.02182   0.05926   0.05927   0.05927   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16051
+     Eigenvalues ---    0.32885   0.47689   0.47689   0.47689   0.47690
+     Eigenvalues ---    0.47690   0.509881000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.08239488D-04 EMin= 2.18168437D-02
+ Quartic linear search produced a step of  0.38205.
+ Iteration  1 RMS(Cart)=  0.02631412 RMS(Int)=  0.00026254
+ Iteration  2 RMS(Cart)=  0.00027223 RMS(Int)=  0.00016196
+ Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00016196
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.01D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89966   0.00069   0.02486  -0.02622  -0.00136   2.89829
+    R2        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R3        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R4        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R5        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R6        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    R7        2.00526   0.01843   0.04414   0.00098   0.04512   2.05038
+    A1        1.92411   0.00219   0.00828   0.00961   0.01763   1.94175
+    A2        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+    A3        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+    A4        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+    A5        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+    A6        1.89691  -0.00225  -0.00831  -0.00983  -0.01838   1.87853
+    A7        1.92411   0.00219   0.00828   0.00961   0.01763   1.94175
+    A8        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+    A9        1.92410   0.00219   0.00827   0.00963   0.01765   1.94175
+   A10        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+   A11        1.89700  -0.00225  -0.00833  -0.00992  -0.01849   1.87851
+   A12        1.89691  -0.00225  -0.00831  -0.00983  -0.01838   1.87853
+    D1        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04716  -0.00000  -0.00001  -0.00004  -0.00005  -1.04721
+    D3        1.04716   0.00000   0.00001   0.00004   0.00005   1.04721
+    D4       -1.04716  -0.00000  -0.00001  -0.00004  -0.00005  -1.04721
+    D5        1.04728  -0.00000  -0.00002  -0.00008  -0.00010   1.04718
+    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D7        1.04716   0.00000   0.00001   0.00004   0.00005   1.04721
+    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D9       -1.04728   0.00000   0.00002   0.00008   0.00010  -1.04718
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.018428     0.000450     NO
+ RMS     Force            0.008813     0.000300     NO
+ Maximum Displacement     0.048778     0.001800     NO
+ RMS     Displacement     0.026387     0.001200     NO
+ Predicted change in Energy=-2.047166D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016855    0.000020    0.000000
+      2          6           0       -1.516855   -0.000020    0.000000
+      3          1           0        0.410198   -1.011184    0.000000
+      4          1           0        0.410169    0.505627   -0.875742
+      5          1           0        0.410169    0.505627    0.875742
+      6          1           0       -1.910198    1.011184    0.000000
+      7          1           0       -1.910169   -0.505627   -0.875742
+      8          1           0       -1.910169   -0.505627    0.875742
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533710   0.000000
+     3  H    1.085012   2.176232   0.000000
+     4  H    1.085015   2.176240   1.751468   0.000000
+     5  H    1.085015   2.176240   1.751468   1.751483   0.000000
+     6  H    2.176232   1.085012   3.078021   2.531129   2.531129
+     7  H    2.176240   1.085015   2.531129   2.531126   3.078034
+     8  H    2.176240   1.085015   2.531129   3.078034   2.531126
+                    6          7          8
+     6  H    0.000000
+     7  H    1.751468   0.000000
+     8  H    1.751468   1.751483   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766855    0.000000
+      2          6           0       -0.000000   -0.766855    0.000000
+      3          1           0       -1.011214    1.160172    0.000000
+      4          1           0        0.505597    1.160182    0.875742
+      5          1           0        0.505597    1.160182   -0.875742
+      6          1           0        1.011214   -1.160172    0.000000
+      7          1           0       -0.505597   -1.160182    0.875742
+      8          1           0       -0.505597   -1.160182   -0.875742
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7325910          19.9403781          19.9403208
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3156120692 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.39D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000   -0.000007 Ang=  -0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU)
+                 (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AG) (BU)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287284586     A.U. after    8 cycles
+            NFock=  8  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.003370345   -0.000001796    0.000000000
+      2        6           0.003370345    0.000001796    0.000000000
+      3        1          -0.000184786   -0.000473499   -0.000000000
+      4        1          -0.000185756    0.000236893   -0.000407427
+      5        1          -0.000185756    0.000236893    0.000407427
+      6        1           0.000184786    0.000473499   -0.000000000
+      7        1           0.000185756   -0.000236893   -0.000407427
+      8        1           0.000185756   -0.000236893    0.000407427
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003370345 RMS     0.001005436
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003926643 RMS     0.000793998
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.70D-03 DEPred=-2.05D-03 R= 1.32D+00
+ TightC=F SS=  1.41D+00  RLast= 1.27D-01 DXNew= 8.4853D-01 3.8100D-01
+ Trust test= 1.32D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01
+ ITU=  1  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.02115   0.05746   0.05746   0.05746   0.15812
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.31813   0.42693   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.77092287D-05 EMin= 2.11468748D-02
+ Quartic linear search produced a step of  0.00632.
+ Iteration  1 RMS(Cart)=  0.00466815 RMS(Int)=  0.00000319
+ Iteration  2 RMS(Cart)=  0.00000336 RMS(Int)=  0.00000174
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000174
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.03D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89829  -0.00393  -0.00001  -0.01191  -0.01192   2.88637
+    R2        2.05038   0.00037   0.00028   0.00110   0.00138   2.05176
+    R3        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    R4        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    R5        2.05038   0.00037   0.00028   0.00110   0.00138   2.05176
+    R6        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    R7        2.05038   0.00037   0.00028   0.00109   0.00138   2.05176
+    A1        1.94175  -0.00033   0.00011  -0.00200  -0.00189   1.93985
+    A2        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+    A3        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+    A4        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+    A5        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+    A6        1.87853   0.00035  -0.00012   0.00212   0.00200   1.88053
+    A7        1.94175  -0.00033   0.00011  -0.00200  -0.00189   1.93985
+    A8        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+    A9        1.94175  -0.00033   0.00011  -0.00201  -0.00190   1.93985
+   A10        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+   A11        1.87851   0.00035  -0.00012   0.00214   0.00202   1.88053
+   A12        1.87853   0.00035  -0.00012   0.00212   0.00200   1.88053
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04721   0.00000  -0.00000   0.00001   0.00001  -1.04720
+    D3        1.04721  -0.00000   0.00000  -0.00001  -0.00001   1.04720
+    D4       -1.04721   0.00000  -0.00000   0.00001   0.00001  -1.04720
+    D5        1.04718   0.00000  -0.00000   0.00002   0.00002   1.04720
+    D6        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
+    D7        1.04721  -0.00000   0.00000  -0.00001  -0.00001   1.04720
+    D8        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
+    D9       -1.04718  -0.00000   0.00000  -0.00002  -0.00002  -1.04720
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003927     0.000450     NO
+ RMS     Force            0.000809     0.000300     NO
+ Maximum Displacement     0.009097     0.001800     NO
+ RMS     Displacement     0.004671     0.001200     NO
+ Predicted change in Energy=-2.897324D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013701    0.000015    0.000000
+      2          6           0       -1.513701   -0.000015   -0.000000
+      3          1           0        0.405388   -1.012617    0.000000
+      4          1           0        0.405355    0.506342   -0.876972
+      5          1           0        0.405355    0.506342    0.876972
+      6          1           0       -1.905388    1.012617   -0.000000
+      7          1           0       -1.905355   -0.506342   -0.876972
+      8          1           0       -1.905355   -0.506342    0.876972
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527401   0.000000
+     3  H    1.085745   2.169853   0.000000
+     4  H    1.085745   2.169851   1.753943   0.000000
+     5  H    1.085745   2.169851   1.753943   1.753944   0.000000
+     6  H    2.169853   1.085745   3.072663   2.522881   2.522881
+     7  H    2.169851   1.085745   2.522881   2.522878   3.072659
+     8  H    2.169851   1.085745   2.522881   3.072659   2.522878
+                    6          7          8
+     6  H    0.000000
+     7  H    1.753943   0.000000
+     8  H    1.753943   1.753944   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763701   -0.000000
+      2          6           0       -0.000000   -0.763701   -0.000000
+      3          1           0       -1.012639    1.155368   -0.000000
+      4          1           0        0.506320    1.155365    0.876972
+      5          1           0        0.506320    1.155365   -0.876972
+      6          1           0        1.012639   -1.155368   -0.000000
+      7          1           0       -0.506320   -1.155365    0.876972
+      8          1           0       -0.506320   -1.155365   -0.876972
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5024741          20.0786186          20.0786143
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3833178297 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000002 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU)
+                 (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BG)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU)
+                 (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BG)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287536536     A.U. after    7 cycles
+            NFock=  7  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000191597    0.000000354    0.000000000
+      2        6           0.000191597   -0.000000354    0.000000000
+      3        1           0.000129133    0.000186655    0.000000000
+      4        1           0.000129568   -0.000093254    0.000161764
+      5        1           0.000129568   -0.000093254   -0.000161764
+      6        1          -0.000129133   -0.000186655    0.000000000
+      7        1          -0.000129568    0.000093254    0.000161764
+      8        1          -0.000129568    0.000093254   -0.000161764
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000191597 RMS     0.000126336
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000196673 RMS     0.000141025
+ Search for a local minimum.
+ Step number   4 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4
+ DE= -2.52D-05 DEPred=-2.90D-05 R= 8.70D-01
+ TightC=F SS=  1.41D+00  RLast= 1.41D-02 DXNew= 8.4853D-01 4.2386D-02
+ Trust test= 8.70D-01 RLast= 1.41D-02 DXMaxT set to 5.05D-01
+ ITU=  1  1  1  0
+     Eigenvalues ---    0.02122   0.05765   0.05765   0.05765   0.16000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16829
+     Eigenvalues ---    0.33588   0.42709   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
+ RFO step:  Lambda=-2.41442098D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.86211    0.13789
+ Iteration  1 RMS(Cart)=  0.00095538 RMS(Int)=  0.00000050
+ Iteration  2 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000013
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 7.84D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88637   0.00020   0.00164  -0.00142   0.00022   2.88659
+    R2        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R3        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R4        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R5        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R6        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    R7        2.05176  -0.00013  -0.00019  -0.00003  -0.00022   2.05154
+    A1        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A2        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A3        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A4        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    A5        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    A6        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    A7        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A8        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+    A9        1.93985   0.00018   0.00026   0.00069   0.00095   1.94080
+   A10        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+   A11        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+   A12        1.88053  -0.00019  -0.00028  -0.00073  -0.00101   1.87952
+    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D2       -1.04720  -0.00000  -0.00000   0.00000   0.00000  -1.04720
+    D3        1.04720   0.00000   0.00000  -0.00000  -0.00000   1.04720
+    D4       -1.04720  -0.00000  -0.00000   0.00000   0.00000  -1.04720
+    D5        1.04720  -0.00000  -0.00000   0.00000   0.00000   1.04720
+    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
+    D7        1.04720   0.00000   0.00000  -0.00000  -0.00000   1.04720
+    D8       -3.14159  -0.00000  -0.00000   0.00000   0.00000  -3.14159
+    D9       -1.04720   0.00000   0.00000  -0.00000  -0.00000  -1.04720
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000197     0.000450     YES
+ RMS     Force            0.000144     0.000300     YES
+ Maximum Displacement     0.001853     0.001800     NO
+ RMS     Displacement     0.000955     0.001200     YES
+ Predicted change in Energy=-1.207222D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013760    0.000015    0.000000
+      2          6           0       -1.513760   -0.000015   -0.000000
+      3          1           0        0.406366   -1.012135   -0.000000
+      4          1           0        0.406336    0.506103   -0.876555
+      5          1           0        0.406336    0.506103    0.876555
+      6          1           0       -1.906366    1.012135    0.000000
+      7          1           0       -1.906336   -0.506103   -0.876555
+      8          1           0       -1.906336   -0.506103    0.876555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527519   0.000000
+     3  H    1.085628   2.170546   0.000000
+     4  H    1.085628   2.170546   1.753110   0.000000
+     5  H    1.085628   2.170546   1.753110   1.753110   0.000000
+     6  H    2.170546   1.085628   3.073500   2.524481   2.524481
+     7  H    2.170546   1.085628   2.524481   2.524482   3.073500
+     8  H    2.170546   1.085628   2.524481   3.073500   2.524482
+                    6          7          8
+     6  H    0.000000
+     7  H    1.753110   0.000000
+     8  H    1.753110   1.753110   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2H[SGH(C2H2),X(H4)]
+ Deg. of freedom     6
+ Full point group                 C2H     NOp   4
+ Largest Abelian subgroup         C2H     NOp   4
+ Largest concise Abelian subgroup C2H     NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763760    0.000000
+      2          6           0       -0.000000   -0.763760    0.000000
+      3          1           0       -1.012159    1.156346    0.000000
+      4          1           0        0.506079    1.156346    0.876555
+      5          1           0        0.506079    1.156346   -0.876555
+      6          1           0        1.012159   -1.156346    0.000000
+      7          1           0       -0.506079   -1.156346    0.876555
+      8          1           0       -0.506079   -1.156346   -0.876555
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5800248          20.0683187          20.0683179
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of BG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    15 symmetry adapted cartesian basis functions of BU  symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     6 symmetry adapted basis functions of BG  symmetry.
+ There are     6 symmetry adapted basis functions of AU  symmetry.
+ There are    15 symmetry adapted basis functions of BU  symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3813472446 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    3 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    15     6     6    15
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    15     6     6    15
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000   -0.000000 Ang=  -0.00 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU)
+                 (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Beta  Orbitals:
+       Occupied  (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG)
+       Virtual   (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU)
+                 (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG)
+                 (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG)
+                 (BU) (AG) (BU)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251605.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287549895     A.U. after    6 cycles
+            NFock=  6  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000088809   -0.000000092    0.000000000
+      2        6           0.000088809    0.000000092    0.000000000
+      3        1           0.000009346    0.000031982    0.000000000
+      4        1           0.000009317   -0.000015974    0.000027636
+      5        1           0.000009317   -0.000015974   -0.000027636
+      6        1          -0.000009346   -0.000031982   -0.000000000
+      7        1          -0.000009317    0.000015974    0.000027636
+      8        1          -0.000009317    0.000015974   -0.000027636
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000088809 RMS     0.000030562
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000060828 RMS     0.000021339
+ Search for a local minimum.
+ Step number   5 out of a maximum of   38 on scan point     1 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3    4    5
+ DE= -1.34D-06 DEPred=-1.21D-06 R= 1.11D+00
+ TightC=F SS=  1.41D+00  RLast= 3.44D-03 DXNew= 8.4853D-01 1.0334D-02
+ Trust test= 1.11D+00 RLast= 3.44D-03 DXMaxT set to 5.05D-01
+ ITU=  1  1  1  1  0
+     Eigenvalues ---    0.02118   0.05756   0.05756   0.05756   0.14664
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.34685   0.41056   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4    3
+ RFO step:  Lambda=-5.13175877D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.20386   -0.17908   -0.02478
+ Iteration  1 RMS(Cart)=  0.00009733 RMS(Int)=  0.00000006
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000006
+ Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 3.72D-09 for atom     5.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88659  -0.00006  -0.00025  -0.00002  -0.00027   2.88632
+    R2        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R3        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R4        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R5        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R6        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    R7        2.05154  -0.00003  -0.00001  -0.00004  -0.00006   2.05148
+    A1        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A2        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A3        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A4        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+    A5        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+    A6        1.87952  -0.00002  -0.00016   0.00001  -0.00015   1.87937
+    A7        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A8        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+    A9        1.94080   0.00002   0.00015  -0.00000   0.00014   1.94094
+   A10        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+   A11        1.87952  -0.00002  -0.00016   0.00000  -0.00015   1.87937
+   A12        1.87952  -0.00002  -0.00016   0.00001  -0.00015   1.87937
+    D1        3.14159   0.00000  -0.00000   0.00000   0.00000   3.14159
+    D2       -1.04720   0.00000   0.00000  -0.00000   0.00000  -1.04720
+    D3        1.04720  -0.00000  -0.00000   0.00000  -0.00000   1.04720
+    D4       -1.04720   0.00000   0.00000  -0.00000   0.00000  -1.04720
+    D5        1.04720   0.00000   0.00000  -0.00000   0.00000   1.04720
+    D6        3.14159  -0.00000  -0.00000  -0.00000   0.00000   3.14159
+    D7        1.04720  -0.00000  -0.00000   0.00000  -0.00000   1.04720
+    D8        3.14159  -0.00000  -0.00000  -0.00000   0.00000   3.14159
+    D9       -1.04720  -0.00000  -0.00000   0.00000  -0.00000  -1.04720
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000061     0.000450     YES
+ RMS     Force            0.000022     0.000300     YES
+ Maximum Displacement     0.000157     0.001800     YES
+ RMS     Displacement     0.000097     0.001200     YES
+ Predicted change in Energy=-2.976663D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5275         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1998         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1998         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.1998         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6887         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.6887         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6887         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1998         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1998         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.1998         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6887         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.6887         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6887         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            180.0            -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            -60.0            -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)             60.0            -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            -60.0            -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)             60.0            -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)            180.0            -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)             60.0            -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)            180.0            -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)            -60.0            -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01703222 RMS(Int)=  0.02533636
+ Iteration  2 RMS(Cart)=  0.00041445 RMS(Int)=  0.02533264
+ Iteration  3 RMS(Cart)=  0.00001306 RMS(Int)=  0.02533263
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02533263
+ Iteration  1 RMS(Cart)=  0.01004649 RMS(Int)=  0.01493771
+ Iteration  2 RMS(Cart)=  0.00592546 RMS(Int)=  0.01664474
+ Iteration  3 RMS(Cart)=  0.00349292 RMS(Int)=  0.01895877
+ Iteration  4 RMS(Cart)=  0.00205819 RMS(Int)=  0.02062928
+ Iteration  5 RMS(Cart)=  0.00121249 RMS(Int)=  0.02169405
+ Iteration  6 RMS(Cart)=  0.00071417 RMS(Int)=  0.02234491
+ Iteration  7 RMS(Cart)=  0.00042062 RMS(Int)=  0.02273569
+ Iteration  8 RMS(Cart)=  0.00024771 RMS(Int)=  0.02296828
+ Iteration  9 RMS(Cart)=  0.00014588 RMS(Int)=  0.02310606
+ Iteration 10 RMS(Cart)=  0.00008591 RMS(Int)=  0.02318749
+ Iteration 11 RMS(Cart)=  0.00005059 RMS(Int)=  0.02323553
+ Iteration 12 RMS(Cart)=  0.00002979 RMS(Int)=  0.02326385
+ Iteration 13 RMS(Cart)=  0.00001754 RMS(Int)=  0.02328055
+ Iteration 14 RMS(Cart)=  0.00001033 RMS(Int)=  0.02329038
+ Iteration 15 RMS(Cart)=  0.00000608 RMS(Int)=  0.02329617
+ Iteration 16 RMS(Cart)=  0.00000358 RMS(Int)=  0.02329958
+ Iteration 17 RMS(Cart)=  0.00000211 RMS(Int)=  0.02330159
+ Iteration 18 RMS(Cart)=  0.00000124 RMS(Int)=  0.02330277
+ Iteration 19 RMS(Cart)=  0.00000073 RMS(Int)=  0.02330347
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013687   -0.000946    0.029415
+      2          6           0       -1.513687    0.000946    0.029415
+      3          1           0        0.406724   -1.009395   -0.058768
+      4          1           0        0.375184    0.504044   -0.861054
+      5          1           0        0.438254    0.506078    0.890407
+      6          1           0       -1.906724    1.009395   -0.058768
+      7          1           0       -1.875184   -0.504044   -0.861054
+      8          1           0       -1.938254   -0.506078    0.890407
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527375   0.000000
+     3  H    1.085921   2.171760   0.000000
+     4  H    1.085647   2.147994   1.713230   0.000000
+     5  H    1.085651   2.192382   1.788459   1.752598   0.000000
+     6  H    2.171760   1.085921   3.070432   2.471062   2.579376
+     7  H    2.147994   1.085647   2.471062   2.465846   3.072451
+     8  H    2.192382   1.085651   2.579376   3.072451   2.583070
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713230   0.000000
+     8  H    1.788459   1.752598   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02H [SGH(C2H2),X(H4)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.763687   -0.013073    0.000508
+      2          6           0        0.763687   -0.013073   -0.000508
+      3          1           0       -1.157302    0.075110    1.008732
+      4          1           0       -1.124895    0.877396   -0.504689
+      5          1           0       -1.187963   -0.874065   -0.506760
+      6          1           0        1.157302    0.075109   -1.008732
+      7          1           0        1.124895    0.877396    0.504689
+      8          1           0        1.187963   -0.874065    0.506760
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6662577          20.0753373          20.0560164
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3836240167 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.500047    0.500047   -0.499953   -0.499953 Ang= 119.99 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656881.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2272813833     A.U. after    9 cycles
+            NFock=  9  Conv=0.17D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000136730    0.000623396   -0.009771453
+      2        6          -0.000136734   -0.000623391   -0.009771453
+      3        1          -0.000065556   -0.000574083    0.008259895
+      4        1           0.000296332    0.004244891    0.000797747
+      5        1          -0.000281624   -0.003800050    0.000713811
+      6        1           0.000065557    0.000574080    0.008259895
+      7        1          -0.000296331   -0.004244891    0.000797747
+      8        1           0.000281625    0.003800049    0.000713811
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009771453 RMS     0.004064284
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006939601 RMS     0.002418147
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.02094   0.05412   0.05762   0.06049   0.14668
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
+     Eigenvalues ---    0.34680   0.41056   0.47689   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.476901000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.69903732D-03 EMin= 2.09364539D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04043459 RMS(Int)=  0.00128738
+ Iteration  2 RMS(Cart)=  0.00117661 RMS(Int)=  0.00024480
+ Iteration  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00024480
+ Iteration  1 RMS(Cart)=  0.00000839 RMS(Int)=  0.00001250
+ Iteration  2 RMS(Cart)=  0.00000495 RMS(Int)=  0.00001393
+ Iteration  3 RMS(Cart)=  0.00000292 RMS(Int)=  0.00001587
+ Iteration  4 RMS(Cart)=  0.00000172 RMS(Int)=  0.00001727
+ Iteration  5 RMS(Cart)=  0.00000102 RMS(Int)=  0.00001816
+ Iteration  6 RMS(Cart)=  0.00000060 RMS(Int)=  0.00001871
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88632   0.00009   0.00000   0.00103   0.00103   2.88735
+    R2        2.05209  -0.00016   0.00000  -0.00041  -0.00041   2.05168
+    R3        2.05158   0.00142   0.00000   0.00289   0.00289   2.05446
+    R4        2.05158  -0.00132   0.00000  -0.00283  -0.00283   2.04875
+    R5        2.05209  -0.00016   0.00000  -0.00041  -0.00041   2.05168
+    R6        2.05158   0.00142   0.00000   0.00289   0.00289   2.05446
+    R7        2.05158  -0.00132   0.00000  -0.00283  -0.00283   2.04875
+    A1        1.94238  -0.00011   0.00000  -0.00179  -0.00226   1.94011
+    A2        1.90965   0.00132   0.00000   0.01699   0.01689   1.92654
+    A3        1.97196  -0.00127   0.00000  -0.01620  -0.01645   1.95551
+    A4        1.81815   0.00364   0.00000   0.03965   0.03933   1.85749
+    A5        1.93538  -0.00300   0.00000  -0.03357  -0.03413   1.90125
+    A6        1.87867  -0.00010   0.00000   0.00054   0.00064   1.87931
+    A7        1.94238  -0.00011   0.00000  -0.00179  -0.00226   1.94011
+    A8        1.90965   0.00132   0.00000   0.01699   0.01689   1.92654
+    A9        1.97196  -0.00127   0.00000  -0.01620  -0.01645   1.95551
+   A10        1.81815   0.00364   0.00000   0.03965   0.03933   1.85749
+   A11        1.93538  -0.00300   0.00000  -0.03357  -0.03413   1.90125
+   A12        1.87867  -0.00010   0.00000   0.00054   0.00064   1.87931
+    D1       -2.96706  -0.00694   0.00000   0.00000   0.00001  -2.96706
+    D2       -0.96727  -0.00180   0.00000   0.05711   0.05724  -0.91003
+    D3        1.12540  -0.00184   0.00000   0.05901   0.05886   1.18426
+    D4       -0.96727  -0.00180   0.00000   0.05711   0.05724  -0.91003
+    D5        1.03252   0.00333   0.00000   0.11422   0.11447   1.14699
+    D6        3.12519   0.00329   0.00000   0.11613   0.11609  -3.04190
+    D7        1.12540  -0.00184   0.00000   0.05901   0.05886   1.18426
+    D8        3.12519   0.00329   0.00000   0.11613   0.11609  -3.04190
+    D9       -1.06532   0.00325   0.00000   0.11803   0.11771  -0.94761
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002813     0.000450     NO
+ RMS     Force            0.001314     0.000300     NO
+ Maximum Displacement     0.092658     0.001800     NO
+ RMS     Displacement     0.040430     0.001200     NO
+ Predicted change in Energy=-9.104703D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013960    0.000092    0.012526
+      2          6           0       -1.513960   -0.000092    0.012526
+      3          1           0        0.405996   -1.008506   -0.075721
+      4          1           0        0.392539    0.553076   -0.843533
+      5          1           0        0.420784    0.458655    0.906729
+      6          1           0       -1.905996    1.008506   -0.075721
+      7          1           0       -1.892539   -0.553076   -0.843533
+      8          1           0       -1.920784   -0.458655    0.906729
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527921   0.000000
+     3  H    1.085702   2.170465   0.000000
+     4  H    1.087176   2.161845   1.740188   0.000000
+     5  H    1.084152   2.180203   1.765783   1.753035   0.000000
+     6  H    2.170465   1.085702   3.068166   2.465809   2.584850
+     7  H    2.161845   1.087176   2.465809   2.538731   3.072211
+     8  H    2.180203   1.084152   2.584850   3.072211   2.514836
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740188   0.000000
+     8  H    1.765783   1.753035   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.763960   -0.005567    0.000354
+      2          6           0        0.763960   -0.005567   -0.000354
+      3          1           0       -1.155407    0.082680    1.009180
+      4          1           0       -1.142862    0.850492   -0.552410
+      5          1           0       -1.171051   -0.899770   -0.457972
+      6          1           0        1.155407    0.082680   -1.009180
+      7          1           0        1.142862    0.850492    0.552409
+      8          1           0        1.171051   -0.899770    0.457972
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5799708          20.0661581          20.0553808
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3766720751 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000359   -0.000000 Ang=  -0.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656909.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2283603747     A.U. after    9 cycles
+            NFock=  9  Conv=0.12D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000121242    0.000318860   -0.005396748
+      2        6           0.000121241   -0.000318859   -0.005396749
+      3        1           0.000142245   -0.000130113    0.003456681
+      4        1          -0.000045235    0.000526991    0.001074034
+      5        1           0.000117994   -0.000691553    0.000866034
+      6        1          -0.000142244    0.000130112    0.003456681
+      7        1           0.000045235   -0.000526991    0.001074034
+      8        1          -0.000117994    0.000691553    0.000866034
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005396749 RMS     0.001912733
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002928088 RMS     0.000953843
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.08D-03 DEPred=-9.10D-04 R= 1.19D+00
+ TightC=F SS=  1.41D+00  RLast= 2.72D-01 DXNew= 8.4853D-01 8.1594D-01
+ Trust test= 1.19D+00 RLast= 2.72D-01 DXMaxT set to 8.16D-01
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01622   0.05619   0.05758   0.05888   0.14675
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16100
+     Eigenvalues ---    0.34688   0.41057   0.47688   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.483861000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.16006544D-05 EMin= 1.62201240D-02
+ Quartic linear search produced a step of  0.37166.
+ Iteration  1 RMS(Cart)=  0.01633448 RMS(Int)=  0.00025690
+ Iteration  2 RMS(Cart)=  0.00019482 RMS(Int)=  0.00013567
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013567
+ Iteration  1 RMS(Cart)=  0.00000291 RMS(Int)=  0.00000433
+ Iteration  2 RMS(Cart)=  0.00000172 RMS(Int)=  0.00000483
+ Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000550
+ Iteration  4 RMS(Cart)=  0.00000060 RMS(Int)=  0.00000599
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88735   0.00009   0.00038  -0.00025   0.00013   2.88748
+    R2        2.05168  -0.00011  -0.00015  -0.00019  -0.00034   2.05134
+    R3        2.05446  -0.00059   0.00107  -0.00278  -0.00170   2.05276
+    R4        2.04875   0.00047  -0.00105   0.00234   0.00129   2.05004
+    R5        2.05168  -0.00011  -0.00015  -0.00019  -0.00034   2.05134
+    R6        2.05446  -0.00059   0.00107  -0.00278  -0.00170   2.05276
+    R7        2.04875   0.00047  -0.00105   0.00234   0.00129   2.05004
+    A1        1.94011   0.00025  -0.00084   0.00261   0.00150   1.94161
+    A2        1.92654   0.00085   0.00628   0.00306   0.00926   1.93580
+    A3        1.95551  -0.00082  -0.00611  -0.00278  -0.00901   1.94650
+    A4        1.85749   0.00103   0.01462  -0.00167   0.01273   1.87022
+    A5        1.90125  -0.00120  -0.01268  -0.00095  -0.01392   1.88734
+    A6        1.87931  -0.00005   0.00024  -0.00033  -0.00002   1.87930
+    A7        1.94011   0.00025  -0.00084   0.00261   0.00150   1.94161
+    A8        1.92654   0.00085   0.00628   0.00306   0.00926   1.93580
+    A9        1.95551  -0.00082  -0.00611  -0.00278  -0.00901   1.94650
+   A10        1.85749   0.00103   0.01462  -0.00167   0.01273   1.87022
+   A11        1.90125  -0.00120  -0.01268  -0.00095  -0.01392   1.88734
+   A12        1.87931  -0.00005   0.00024  -0.00033  -0.00002   1.87930
+    D1       -2.96706  -0.00293   0.00000   0.00000  -0.00000  -2.96706
+    D2       -0.91003  -0.00095   0.02127   0.00150   0.02285  -0.88719
+    D3        1.18426  -0.00097   0.02187   0.00133   0.02311   1.20737
+    D4       -0.91003  -0.00095   0.02127   0.00150   0.02285  -0.88719
+    D5        1.14699   0.00104   0.04254   0.00299   0.04569   1.19269
+    D6       -3.04190   0.00101   0.04314   0.00282   0.04596  -2.99594
+    D7        1.18426  -0.00097   0.02187   0.00133   0.02311   1.20737
+    D8       -3.04190   0.00101   0.04314   0.00282   0.04596  -2.99594
+    D9       -0.94761   0.00099   0.04375   0.00266   0.04623  -0.90138
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000785     0.000450     NO
+ RMS     Force            0.000411     0.000300     NO
+ Maximum Displacement     0.035262     0.001800     NO
+ RMS     Displacement     0.016332     0.001200     NO
+ Predicted change in Energy=-9.581852D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013996    0.000273    0.004839
+      2          6           0       -1.513996   -0.000273    0.004839
+      3          1           0        0.407724   -1.007475   -0.083342
+      4          1           0        0.401538    0.570296   -0.834730
+      5          1           0        0.411897    0.439995    0.913233
+      6          1           0       -1.907724    1.007475   -0.083342
+      7          1           0       -1.901538   -0.570296   -0.834730
+      8          1           0       -1.911897   -0.439995    0.913233
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527991   0.000000
+     3  H    1.085521   2.171460   0.000000
+     4  H    1.086274   2.167877   1.747565   0.000000
+     5  H    1.084832   2.174414   1.757370   1.752844   0.000000
+     6  H    2.171460   1.085521   3.069418   2.467469   2.587632
+     7  H    2.167877   1.086274   2.467469   2.570040   3.070512
+     8  H    2.174414   1.084832   2.587632   3.070512   2.484834
+                    6          7          8
+     6  H    0.000000
+     7  H    1.747565   0.000000
+     8  H    1.757370   1.752844   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.763996   -0.002151    0.000087
+      2          6           0        0.763996   -0.002151   -0.000087
+      3          1           0       -1.157250    0.086030    1.008021
+      4          1           0       -1.151806    0.837419   -0.569753
+      5          1           0       -1.162104   -0.910545   -0.439448
+      6          1           0        1.157250    0.086030   -1.008021
+      7          1           0        1.151806    0.837419    0.569753
+      8          1           0        1.162104   -0.910545    0.439448
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6264483          20.0580504          20.0516828
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3762452053 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000000    0.000094    0.000000 Ang=  -0.01 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656909.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284584810     A.U. after    8 cycles
+            NFock=  8  Conv=0.49D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000039134    0.000292179   -0.002238039
+      2        6          -0.000039134   -0.000292179   -0.002238039
+      3        1          -0.000012750   -0.000165742    0.001733642
+      4        1          -0.000042864   -0.000140780    0.000273696
+      5        1           0.000123756    0.000149442    0.000230701
+      6        1           0.000012750    0.000165742    0.001733642
+      7        1           0.000042864    0.000140780    0.000273696
+      8        1          -0.000123756   -0.000149442    0.000230701
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002238039 RMS     0.000832481
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001382149 RMS     0.000425129
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     2 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -9.81D-05 DEPred=-9.58D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 1.08D-01 DXNew= 1.3722D+00 3.2341D-01
+ Trust test= 1.02D+00 RLast= 1.08D-01 DXMaxT set to 8.16D-01
+ ITU=  1  1  0
+     Eigenvalues ---    0.01599   0.05699   0.05755   0.05801   0.14661
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16019   0.16090
+     Eigenvalues ---    0.34676   0.41062   0.47687   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.482481000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.03780749D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.01904   -0.01904
+ Iteration  1 RMS(Cart)=  0.00047118 RMS(Int)=  0.00000098
+ Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000094
+ Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000038
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88748   0.00011   0.00000   0.00026   0.00026   2.88775
+    R2        2.05134   0.00001  -0.00001   0.00002   0.00001   2.05135
+    R3        2.05276  -0.00030  -0.00003  -0.00061  -0.00064   2.05212
+    R4        2.05004   0.00030   0.00002   0.00061   0.00064   2.05067
+    R5        2.05134   0.00001  -0.00001   0.00002   0.00001   2.05135
+    R6        2.05276  -0.00030  -0.00003  -0.00061  -0.00064   2.05212
+    R7        2.05004   0.00030   0.00002   0.00061   0.00064   2.05067
+    A1        1.94161  -0.00004   0.00003  -0.00025  -0.00022   1.94139
+    A2        1.93580   0.00034   0.00018   0.00051   0.00069   1.93649
+    A3        1.94650  -0.00024  -0.00017   0.00003  -0.00014   1.94636
+    A4        1.87022   0.00045   0.00024  -0.00006   0.00018   1.87040
+    A5        1.88734  -0.00044  -0.00027   0.00021  -0.00006   1.88728
+    A6        1.87930  -0.00006  -0.00000  -0.00046  -0.00046   1.87884
+    A7        1.94161  -0.00004   0.00003  -0.00025  -0.00022   1.94139
+    A8        1.93580   0.00034   0.00018   0.00051   0.00069   1.93649
+    A9        1.94650  -0.00024  -0.00017   0.00003  -0.00014   1.94636
+   A10        1.87022   0.00045   0.00024  -0.00006   0.00018   1.87040
+   A11        1.88734  -0.00044  -0.00027   0.00021  -0.00006   1.88728
+   A12        1.87930  -0.00006  -0.00000  -0.00046  -0.00046   1.87884
+    D1       -2.96706  -0.00138  -0.00000   0.00000  -0.00000  -2.96706
+    D2       -0.88719  -0.00062   0.00044   0.00010   0.00053  -0.88665
+    D3        1.20737  -0.00063   0.00044  -0.00012   0.00032   1.20769
+    D4       -0.88719  -0.00062   0.00044   0.00010   0.00053  -0.88665
+    D5        1.19269   0.00015   0.00087   0.00020   0.00107   1.19376
+    D6       -2.99594   0.00014   0.00088  -0.00002   0.00086  -2.99509
+    D7        1.20737  -0.00063   0.00044  -0.00012   0.00032   1.20769
+    D8       -2.99594   0.00014   0.00088  -0.00002   0.00086  -2.99509
+    D9       -0.90138   0.00013   0.00088  -0.00024   0.00064  -0.90074
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000301     0.000450     YES
+ RMS     Force            0.000122     0.000300     YES
+ Maximum Displacement     0.001106     0.001800     YES
+ RMS     Displacement     0.000471     0.001200     YES
+ Predicted change in Energy=-5.235475D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.528          -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0863         -DE/DX =   -0.0003              !
+ ! R4    R(1,5)                  1.0848         -DE/DX =    0.0003              !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0863         -DE/DX =   -0.0003              !
+ ! R7    R(2,8)                  1.0848         -DE/DX =    0.0003              !
+ ! A1    A(2,1,3)              111.2463         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.913          -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.5265         -DE/DX =   -0.0002              !
+ ! A4    A(3,1,4)              107.1557         -DE/DX =    0.0004              !
+ ! A5    A(3,1,5)              108.1364         -DE/DX =   -0.0004              !
+ ! A6    A(4,1,5)              107.6758         -DE/DX =   -0.0001              !
+ ! A7    A(1,2,6)              111.2463         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.913          -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.5265         -DE/DX =   -0.0002              !
+ ! A10   A(6,2,7)              107.1557         -DE/DX =    0.0004              !
+ ! A11   A(6,2,8)              108.1364         -DE/DX =   -0.0004              !
+ ! A12   A(7,2,8)              107.6758         -DE/DX =   -0.0001              !
+ ! D1    D(3,1,2,6)           -169.9998         -DE/DX =   -0.0014              !
+ ! D2    D(3,1,2,7)            -50.832          -DE/DX =   -0.0006              !
+ ! D3    D(3,1,2,8)             69.1774         -DE/DX =   -0.0006              !
+ ! D4    D(4,1,2,6)            -50.832          -DE/DX =   -0.0006              !
+ ! D5    D(4,1,2,7)             68.3358         -DE/DX =    0.0001              !
+ ! D6    D(4,1,2,8)           -171.6548         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)             69.1774         -DE/DX =   -0.0006              !
+ ! D8    D(5,1,2,7)           -171.6548         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)            -51.6455         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01700964 RMS(Int)=  0.02533106
+ Iteration  2 RMS(Cart)=  0.00041557 RMS(Int)=  0.02532733
+ Iteration  3 RMS(Cart)=  0.00001301 RMS(Int)=  0.02532733
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02532733
+ Iteration  1 RMS(Cart)=  0.01002118 RMS(Int)=  0.01492714
+ Iteration  2 RMS(Cart)=  0.00590479 RMS(Int)=  0.01663291
+ Iteration  3 RMS(Cart)=  0.00347761 RMS(Int)=  0.01894416
+ Iteration  4 RMS(Cart)=  0.00204742 RMS(Int)=  0.02061145
+ Iteration  5 RMS(Cart)=  0.00120514 RMS(Int)=  0.02167336
+ Iteration  6 RMS(Cart)=  0.00070927 RMS(Int)=  0.02232196
+ Iteration  7 RMS(Cart)=  0.00041740 RMS(Int)=  0.02271107
+ Iteration  8 RMS(Cart)=  0.00024562 RMS(Int)=  0.02294248
+ Iteration  9 RMS(Cart)=  0.00014453 RMS(Int)=  0.02307946
+ Iteration 10 RMS(Cart)=  0.00008505 RMS(Int)=  0.02316034
+ Iteration 11 RMS(Cart)=  0.00005004 RMS(Int)=  0.02320803
+ Iteration 12 RMS(Cart)=  0.00002945 RMS(Int)=  0.02323612
+ Iteration 13 RMS(Cart)=  0.00001733 RMS(Int)=  0.02325266
+ Iteration 14 RMS(Cart)=  0.00001020 RMS(Int)=  0.02326240
+ Iteration 15 RMS(Cart)=  0.00000600 RMS(Int)=  0.02326813
+ Iteration 16 RMS(Cart)=  0.00000353 RMS(Int)=  0.02327150
+ Iteration 17 RMS(Cart)=  0.00000208 RMS(Int)=  0.02327349
+ Iteration 18 RMS(Cart)=  0.00000122 RMS(Int)=  0.02327466
+ Iteration 19 RMS(Cart)=  0.00000072 RMS(Int)=  0.02327534
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014061   -0.002663    0.033716
+      2          6           0       -1.514061    0.002663    0.033716
+      3          1           0        0.405662   -1.000095   -0.141914
+      4          1           0        0.372432    0.566626   -0.818826
+      5          1           0        0.444668    0.438120    0.927024
+      6          1           0       -1.905662    1.000095   -0.141914
+      7          1           0       -1.872432   -0.566626   -0.818826
+      8          1           0       -1.944668   -0.438120    0.927024
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528131   0.000000
+     3  H    1.085849   2.172949   0.000000
+     4  H    1.085978   2.145633   1.707023   0.000000
+     5  H    1.085224   2.196415   1.792376   1.752063   0.000000
+     6  H    2.172949   1.085849   3.056629   2.415744   2.642441
+     7  H    2.145633   1.085978   2.415744   2.514692   3.070254
+     8  H    2.196415   1.085224   2.642441   3.070254   2.544940
+                    6          7          8
+     6  H    0.000000
+     7  H    1.707023   0.000000
+     8  H    1.792376   1.752063   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.764064   -0.014985    0.001573
+      2          6           0        0.764064   -0.014985   -0.001573
+      3          1           0       -1.157087    0.160645    0.998446
+      4          1           0       -1.121623    0.837557   -0.568226
+      5          1           0       -1.194042   -0.908293   -0.439823
+      6          1           0        1.157087    0.160645   -0.998446
+      7          1           0        1.121623    0.837557    0.568226
+      8          1           0        1.194042   -0.908293    0.439823
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7315294          20.0790737          20.0130285
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3757693935 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000328   -0.000000 Ang=   0.04 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656881.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264053245     A.U. after    9 cycles
+            NFock=  9  Conv=0.21D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000300361    0.002113611   -0.011564467
+      2        6          -0.000300360   -0.002113611   -0.011564467
+      3        1           0.000008705   -0.001517993    0.009886986
+      4        1           0.000368723    0.004209304    0.001202932
+      5        1          -0.000242274   -0.003760060    0.000474548
+      6        1          -0.000008706    0.001517994    0.009886986
+      7        1          -0.000368723   -0.004209304    0.001202932
+      8        1           0.000242274    0.003760060    0.000474549
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011564467 RMS     0.004761604
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008317353 RMS     0.002769493
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01592   0.05352   0.05750   0.06086   0.14665
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16018   0.16098
+     Eigenvalues ---    0.34664   0.41062   0.47687   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.482481000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.11293492D-03 EMin= 1.59234832D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05069845 RMS(Int)=  0.00208014
+ Iteration  2 RMS(Cart)=  0.00186369 RMS(Int)=  0.00040730
+ Iteration  3 RMS(Cart)=  0.00000071 RMS(Int)=  0.00040730
+ Iteration  1 RMS(Cart)=  0.00000497 RMS(Int)=  0.00000742
+ Iteration  2 RMS(Cart)=  0.00000293 RMS(Int)=  0.00000827
+ Iteration  3 RMS(Cart)=  0.00000173 RMS(Int)=  0.00000942
+ Iteration  4 RMS(Cart)=  0.00000102 RMS(Int)=  0.00001025
+ Iteration  5 RMS(Cart)=  0.00000060 RMS(Int)=  0.00001078
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88775   0.00043   0.00000   0.00265   0.00265   2.89040
+    R2        2.05196  -0.00020   0.00000  -0.00074  -0.00074   2.05122
+    R3        2.05220   0.00138   0.00000  -0.00064  -0.00064   2.05156
+    R4        2.05078  -0.00123   0.00000   0.00043   0.00043   2.05120
+    R5        2.05196  -0.00020   0.00000  -0.00074  -0.00074   2.05122
+    R6        2.05220   0.00138   0.00000  -0.00064  -0.00064   2.05156
+    R7        2.05078  -0.00123   0.00000   0.00043   0.00043   2.05120
+    A1        1.94318  -0.00001   0.00000   0.00052  -0.00028   1.94291
+    A2        1.90516   0.00166   0.00000   0.02565   0.02542   1.93059
+    A3        1.97727  -0.00154   0.00000  -0.02206  -0.02241   1.95486
+    A4        1.80858   0.00410   0.00000   0.04683   0.04617   1.85475
+    A5        1.94243  -0.00341   0.00000  -0.04163  -0.04245   1.89998
+    A6        1.87796  -0.00017   0.00000  -0.00135  -0.00114   1.87681
+    A7        1.94318  -0.00001   0.00000   0.00052  -0.00028   1.94291
+    A8        1.90516   0.00166   0.00000   0.02565   0.02542   1.93059
+    A9        1.97727  -0.00154   0.00000  -0.02206  -0.02241   1.95486
+   A10        1.80858   0.00410   0.00000   0.04683   0.04617   1.85475
+   A11        1.94243  -0.00341   0.00000  -0.04163  -0.04245   1.89998
+   A12        1.87796  -0.00017   0.00000  -0.00135  -0.00114   1.87681
+    D1       -2.79253  -0.00832   0.00000   0.00000   0.00001  -2.79252
+    D2       -0.80650  -0.00241   0.00000   0.07169   0.07193  -0.73457
+    D3        1.28560  -0.00247   0.00000   0.07354   0.07328   1.35889
+    D4       -0.80650  -0.00241   0.00000   0.07169   0.07193  -0.73457
+    D5        1.17953   0.00351   0.00000   0.14339   0.14386   1.32339
+    D6       -3.01155   0.00344   0.00000   0.14523   0.14521  -2.86634
+    D7        1.28560  -0.00247   0.00000   0.07354   0.07328   1.35889
+    D8       -3.01155   0.00344   0.00000   0.14523   0.14521  -2.86634
+    D9       -0.91945   0.00338   0.00000   0.14708   0.14655  -0.77289
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002902     0.000450     NO
+ RMS     Force            0.001315     0.000300     NO
+ Maximum Displacement     0.111708     0.001800     NO
+ RMS     Displacement     0.050649     0.001200     NO
+ Predicted change in Energy=-1.179630D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014766   -0.000193    0.011276
+      2          6           0       -1.514766    0.000193    0.011276
+      3          1           0        0.409168   -0.996102   -0.164314
+      4          1           0        0.397153    0.624077   -0.790399
+      5          1           0        0.421569    0.379007    0.943436
+      6          1           0       -1.909168    0.996102   -0.164314
+      7          1           0       -1.897153   -0.624077   -0.790399
+      8          1           0       -1.921569   -0.379007    0.943436
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.529531   0.000000
+     3  H    1.085459   2.173697   0.000000
+     4  H    1.085641   2.165028   1.736982   0.000000
+     5  H    1.085451   2.182158   1.765839   1.751239   0.000000
+     6  H    2.173697   1.085459   3.056724   2.418574   2.653348
+     7  H    2.165028   1.085641   2.418574   2.611843   3.064120
+     8  H    2.182158   1.085451   2.653348   3.064120   2.462698
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736982   0.000000
+     8  H    1.765839   1.751239   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.764765   -0.005012    0.000753
+      2          6           0        0.764765   -0.005012   -0.000753
+      3          1           0       -1.158438    0.170578    0.996952
+      4          1           0       -1.147610    0.796664   -0.623236
+      5          1           0       -1.171847   -0.937171   -0.378148
+      6          1           0        1.158438    0.170578   -0.996952
+      7          1           0        1.147610    0.796664    0.623236
+      8          1           0        1.171847   -0.937171    0.378148
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7331375          20.0238459          19.9967547
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3545331824 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000558   -0.000000 Ang=  -0.06 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656909.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276091013     A.U. after    9 cycles
+            NFock=  9  Conv=0.23D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000378780    0.001030861   -0.003855415
+      2        6          -0.000378779   -0.001030862   -0.003855415
+      3        1           0.000001616   -0.000649539    0.004074548
+      4        1           0.000064547    0.000678544    0.000013632
+      5        1          -0.000175083   -0.000718347   -0.000232766
+      6        1          -0.000001616    0.000649540    0.004074548
+      7        1          -0.000064547   -0.000678544    0.000013632
+      8        1           0.000175083    0.000718347   -0.000232765
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004074548 RMS     0.001687203
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003289774 RMS     0.001002170
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.20D-03 DEPred=-1.18D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.40D-01 DXNew= 1.3722D+00 1.0201D+00
+ Trust test= 1.02D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01559   0.05608   0.05744   0.05856   0.14666
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16013   0.16091
+     Eigenvalues ---    0.34667   0.41063   0.47688   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.480301000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.48375388D-06 EMin= 1.55855102D-02
+ Quartic linear search produced a step of  0.16729.
+ Iteration  1 RMS(Cart)=  0.00844107 RMS(Int)=  0.00009637
+ Iteration  2 RMS(Cart)=  0.00005159 RMS(Int)=  0.00007892
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007892
+ Iteration  1 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000229
+ Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000255
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89040   0.00027   0.00044   0.00085   0.00129   2.89169
+    R2        2.05122  -0.00006  -0.00012  -0.00013  -0.00025   2.05097
+    R3        2.05156   0.00040  -0.00011   0.00045   0.00034   2.05191
+    R4        2.05120  -0.00052   0.00007  -0.00088  -0.00081   2.05040
+    R5        2.05122  -0.00006  -0.00012  -0.00013  -0.00025   2.05097
+    R6        2.05156   0.00040  -0.00011   0.00045   0.00034   2.05191
+    R7        2.05120  -0.00052   0.00007  -0.00088  -0.00081   2.05040
+    A1        1.94291   0.00003  -0.00005   0.00023   0.00003   1.94294
+    A2        1.93059   0.00053   0.00425  -0.00065   0.00356   1.93415
+    A3        1.95486  -0.00061  -0.00375  -0.00007  -0.00388   1.95098
+    A4        1.85475   0.00130   0.00772  -0.00006   0.00754   1.86229
+    A5        1.89998  -0.00123  -0.00710  -0.00024  -0.00750   1.89248
+    A6        1.87681   0.00005  -0.00019   0.00080   0.00065   1.87746
+    A7        1.94291   0.00003  -0.00005   0.00023   0.00003   1.94294
+    A8        1.93059   0.00053   0.00425  -0.00065   0.00356   1.93415
+    A9        1.95486  -0.00061  -0.00375  -0.00007  -0.00388   1.95098
+   A10        1.85475   0.00130   0.00772  -0.00006   0.00754   1.86229
+   A11        1.89998  -0.00123  -0.00710  -0.00024  -0.00750   1.89248
+   A12        1.87681   0.00005  -0.00019   0.00080   0.00065   1.87746
+    D1       -2.79252  -0.00329   0.00000   0.00000   0.00000  -2.79252
+    D2       -0.73457  -0.00131   0.01203  -0.00034   0.01174  -0.72282
+    D3        1.35889  -0.00129   0.01226   0.00019   0.01240   1.37128
+    D4       -0.73457  -0.00131   0.01203  -0.00034   0.01174  -0.72282
+    D5        1.32339   0.00067   0.02407  -0.00068   0.02348   1.34687
+    D6       -2.86634   0.00069   0.02429  -0.00015   0.02414  -2.84220
+    D7        1.35889  -0.00129   0.01226   0.00019   0.01240   1.37128
+    D8       -2.86634   0.00069   0.02429  -0.00015   0.02414  -2.84220
+    D9       -0.77289   0.00071   0.02452   0.00038   0.02480  -0.74809
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000516     0.000450     NO
+ RMS     Force            0.000256     0.000300     YES
+ Maximum Displacement     0.019720     0.001800     NO
+ RMS     Displacement     0.008441     0.001200     NO
+ Predicted change in Energy=-2.560454D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015108    0.000280    0.007759
+      2          6           0       -1.515108   -0.000280    0.007759
+      3          1           0        0.410111   -0.995249   -0.167807
+      4          1           0        0.400786    0.633409   -0.785595
+      5          1           0        0.417615    0.368571    0.945643
+      6          1           0       -1.910111    0.995249   -0.167807
+      7          1           0       -1.900786   -0.633409   -0.785595
+      8          1           0       -1.917615   -0.368571    0.945643
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530216   0.000000
+     3  H    1.085324   2.174226   0.000000
+     4  H    1.085822   2.168322   1.741917   0.000000
+     5  H    1.085023   2.179701   1.760634   1.751458   0.000000
+     6  H    2.174226   1.085324   3.057043   2.419263   2.655335
+     7  H    2.168322   1.085822   2.419263   2.627177   3.062047
+     8  H    2.179701   1.085023   2.655335   3.062047   2.448812
+                    6          7          8
+     6  H    0.000000
+     7  H    1.741917   0.000000
+     8  H    1.760634   1.751458   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765108    0.003449
+      2          6           0       -0.000000   -0.765108    0.003449
+      3          1           0        0.995673    1.159747   -0.172118
+      4          1           0       -0.632988    1.151018   -0.789905
+      5          1           0       -0.368144    1.167750    0.941332
+      6          1           0       -0.995673   -1.159747   -0.172118
+      7          1           0        0.632988   -1.151018   -0.789905
+      8          1           0        0.368144   -1.167750    0.941332
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7404547          20.0082521          19.9887479
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3489213683 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.500142    0.500142   -0.499858    0.499858 Ang= 119.98 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276350548     A.U. after    8 cycles
+            NFock=  8  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000034748    0.000803042   -0.002944962
+      2        6          -0.000034748   -0.000803042   -0.002944962
+      3        1           0.000009508   -0.000557477    0.003062232
+      4        1           0.000030190    0.000052696   -0.000037323
+      5        1          -0.000007936   -0.000018479   -0.000079948
+      6        1          -0.000009508    0.000557477    0.003062232
+      7        1          -0.000030190   -0.000052696   -0.000037323
+      8        1           0.000007936    0.000018479   -0.000079948
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003062232 RMS     0.001258931
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002437308 RMS     0.000719535
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     3 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.60D-05 DEPred=-2.56D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 5.66D-02 DXNew= 1.7155D+00 1.6973D-01
+ Trust test= 1.01D+00 RLast= 5.66D-02 DXMaxT set to 1.02D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01555   0.05651   0.05744   0.05819   0.14679
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16006   0.16085
+     Eigenvalues ---    0.34611   0.41070   0.47581   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477191000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.60347067D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99928    0.00072
+ Iteration  1 RMS(Cart)=  0.00012588 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000059
+ ClnCor:  largest displacement from symmetrization is 4.68D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89169   0.00007  -0.00000   0.00017   0.00017   2.89186
+    R2        2.05097   0.00002   0.00000   0.00004   0.00004   2.05101
+    R3        2.05191   0.00007  -0.00000   0.00014   0.00014   2.05205
+    R4        2.05040  -0.00008   0.00000  -0.00017  -0.00017   2.05023
+    R5        2.05097   0.00002   0.00000   0.00004   0.00004   2.05101
+    R6        2.05191   0.00007  -0.00000   0.00014   0.00014   2.05205
+    R7        2.05040  -0.00008   0.00000  -0.00017  -0.00017   2.05023
+    A1        1.94294  -0.00001  -0.00000   0.00002   0.00002   1.94296
+    A2        1.93415   0.00044  -0.00000  -0.00002  -0.00003   1.93412
+    A3        1.95098  -0.00041   0.00000   0.00014   0.00014   1.95112
+    A4        1.86229   0.00084  -0.00001   0.00007   0.00006   1.86235
+    A5        1.89248  -0.00081   0.00001  -0.00002  -0.00002   1.89246
+    A6        1.87746  -0.00002  -0.00000  -0.00019  -0.00019   1.87727
+    A7        1.94294  -0.00001  -0.00000   0.00002   0.00002   1.94296
+    A8        1.93415   0.00044  -0.00000  -0.00002  -0.00003   1.93412
+    A9        1.95098  -0.00041   0.00000   0.00014   0.00014   1.95112
+   A10        1.86229   0.00084  -0.00001   0.00007   0.00006   1.86235
+   A11        1.89248  -0.00081   0.00001  -0.00002  -0.00002   1.89246
+   A12        1.87746  -0.00002  -0.00000  -0.00019  -0.00019   1.87727
+    D1       -2.79252  -0.00244  -0.00000   0.00000  -0.00000  -2.79252
+    D2       -0.72282  -0.00111  -0.00001   0.00008   0.00007  -0.72275
+    D3        1.37128  -0.00110  -0.00001  -0.00008  -0.00009   1.37119
+    D4       -0.72282  -0.00111  -0.00001   0.00008   0.00007  -0.72275
+    D5        1.34687   0.00023  -0.00002   0.00016   0.00014   1.34702
+    D6       -2.84220   0.00023  -0.00002  -0.00000  -0.00002  -2.84222
+    D7        1.37128  -0.00110  -0.00001  -0.00008  -0.00009   1.37119
+    D8       -2.84220   0.00023  -0.00002  -0.00000  -0.00002  -2.84222
+    D9       -0.74809   0.00023  -0.00002  -0.00016  -0.00018  -0.74827
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000078     0.000450     YES
+ RMS     Force            0.000033     0.000300     YES
+ Maximum Displacement     0.000311     0.001800     YES
+ RMS     Displacement     0.000126     0.001200     YES
+ Predicted change in Energy=-5.871322D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5302         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0858         -DE/DX =    0.0001              !
+ ! R4    R(1,5)                  1.085          -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0858         -DE/DX =    0.0001              !
+ ! R7    R(2,8)                  1.085          -DE/DX =   -0.0001              !
+ ! A1    A(2,1,3)              111.3223         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.8184         -DE/DX =    0.0004              !
+ ! A3    A(2,1,5)              111.7829         -DE/DX =   -0.0004              !
+ ! A4    A(3,1,4)              106.7011         -DE/DX =    0.0008              !
+ ! A5    A(3,1,5)              108.4311         -DE/DX =   -0.0008              !
+ ! A6    A(4,1,5)              107.5706         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.3223         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.8184         -DE/DX =    0.0004              !
+ ! A9    A(1,2,8)              111.7829         -DE/DX =   -0.0004              !
+ ! A10   A(6,2,7)              106.7011         -DE/DX =    0.0008              !
+ ! A11   A(6,2,8)              108.4311         -DE/DX =   -0.0008              !
+ ! A12   A(7,2,8)              107.5706         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -159.9997         -DE/DX =   -0.0024              !
+ ! D2    D(3,1,2,7)            -41.4148         -DE/DX =   -0.0011              !
+ ! D3    D(3,1,2,8)             78.5688         -DE/DX =   -0.0011              !
+ ! D4    D(4,1,2,6)            -41.4148         -DE/DX =   -0.0011              !
+ ! D5    D(4,1,2,7)             77.1702         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)           -162.8463         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)             78.5688         -DE/DX =   -0.0011              !
+ ! D8    D(5,1,2,7)           -162.8463         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)            -42.8627         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01694420 RMS(Int)=  0.02531957
+ Iteration  2 RMS(Cart)=  0.00041891 RMS(Int)=  0.02531583
+ Iteration  3 RMS(Cart)=  0.00001291 RMS(Int)=  0.02531583
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02531583
+ Iteration  1 RMS(Cart)=  0.00996522 RMS(Int)=  0.01490576
+ Iteration  2 RMS(Cart)=  0.00586324 RMS(Int)=  0.01660946
+ Iteration  3 RMS(Cart)=  0.00344847 RMS(Int)=  0.01891547
+ Iteration  4 RMS(Cart)=  0.00202767 RMS(Int)=  0.02057691
+ Iteration  5 RMS(Cart)=  0.00119204 RMS(Int)=  0.02163379
+ Iteration  6 RMS(Cart)=  0.00070071 RMS(Int)=  0.02227853
+ Iteration  7 RMS(Cart)=  0.00041187 RMS(Int)=  0.02266486
+ Iteration  8 RMS(Cart)=  0.00024208 RMS(Int)=  0.02289434
+ Iteration  9 RMS(Cart)=  0.00014228 RMS(Int)=  0.02303002
+ Iteration 10 RMS(Cart)=  0.00008362 RMS(Int)=  0.02311003
+ Iteration 11 RMS(Cart)=  0.00004915 RMS(Int)=  0.02315716
+ Iteration 12 RMS(Cart)=  0.00002889 RMS(Int)=  0.02318488
+ Iteration 13 RMS(Cart)=  0.00001698 RMS(Int)=  0.02320119
+ Iteration 14 RMS(Cart)=  0.00000998 RMS(Int)=  0.02321078
+ Iteration 15 RMS(Cart)=  0.00000586 RMS(Int)=  0.02321641
+ Iteration 16 RMS(Cart)=  0.00000345 RMS(Int)=  0.02321973
+ Iteration 17 RMS(Cart)=  0.00000203 RMS(Int)=  0.02322167
+ Iteration 18 RMS(Cart)=  0.00000119 RMS(Int)=  0.02322282
+ Iteration 19 RMS(Cart)=  0.00000070 RMS(Int)=  0.02322349
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015140   -0.004793    0.036555
+      2          6           0       -1.515140    0.004793    0.036555
+      3          1           0        0.405850   -0.983367   -0.224989
+      4          1           0        0.373026    0.627718   -0.770358
+      5          1           0        0.451093    0.364843    0.958792
+      6          1           0       -1.905850    0.983367   -0.224989
+      7          1           0       -1.873026   -0.627718   -0.770358
+      8          1           0       -1.951093   -0.364843    0.958792
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530311   0.000000
+     3  H    1.085664   2.176022   0.000000
+     4  H    1.085938   2.145767   1.701205   0.000000
+     5  H    1.084991   2.201416   1.794730   1.750758   0.000000
+     6  H    2.176022   1.085664   3.035128   2.370061   2.709076
+     7  H    2.145767   1.085938   2.370061   2.573105   3.062134
+     8  H    2.201416   1.084991   2.709076   3.062134   2.510566
+                    6          7          8
+     6  H    0.000000
+     7  H    1.701205   0.000000
+     8  H    1.794730   1.750758   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765155    0.016247
+      2          6           0       -0.000000   -0.765155    0.016247
+      3          1           0        0.976107    1.161988   -0.245298
+      4          1           0       -0.634741    1.119072   -0.790666
+      5          1           0       -0.372361    1.198784    0.938483
+      6          1           0       -0.976107   -1.161988   -0.245298
+      7          1           0        0.634741   -1.119072   -0.790666
+      8          1           0        0.372361   -1.198784    0.938483
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8600859          20.0502487          19.9317890
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3502009638 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.20D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999997    0.000000    0.000000   -0.002244 Ang=  -0.26 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251573.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2251238980     A.U. after    9 cycles
+            NFock=  9  Conv=0.25D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000432984    0.004023912   -0.012684686
+      2        6          -0.000432984   -0.004023912   -0.012684686
+      3        1           0.000029711   -0.002664871    0.011010129
+      4        1           0.000533773    0.004237584    0.001542562
+      5        1          -0.000297854   -0.003798612    0.000131995
+      6        1          -0.000029711    0.002664871    0.011010129
+      7        1          -0.000533773   -0.004237584    0.001542562
+      8        1           0.000297854    0.003798612    0.000131995
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012684686 RMS     0.005328876
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009416162 RMS     0.003074495
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01550   0.05296   0.05741   0.06103   0.14674
+     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16097
+     Eigenvalues ---    0.34593   0.41070   0.47582   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477191000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.26393773D-03 EMin= 1.55007807D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05288352 RMS(Int)=  0.00223856
+ Iteration  2 RMS(Cart)=  0.00203115 RMS(Int)=  0.00043812
+ Iteration  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00043812
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043812
+ Iteration  1 RMS(Cart)=  0.00000183 RMS(Int)=  0.00000276
+ Iteration  2 RMS(Cart)=  0.00000108 RMS(Int)=  0.00000307
+ Iteration  3 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000350
+ ClnCor:  largest displacement from symmetrization is 8.46D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89187   0.00069   0.00000   0.00513   0.00513   2.89700
+    R2        2.05161  -0.00024   0.00000  -0.00076  -0.00076   2.05085
+    R3        2.05213   0.00150   0.00000   0.00114   0.00114   2.05326
+    R4        2.05034  -0.00130   0.00000  -0.00173  -0.00173   2.04860
+    R5        2.05161  -0.00024   0.00000  -0.00076  -0.00076   2.05085
+    R6        2.05213   0.00150   0.00000   0.00114   0.00114   2.05326
+    R7        2.05034  -0.00130   0.00000  -0.00173  -0.00173   2.04860
+    A1        1.94499   0.00003   0.00000   0.00166   0.00080   1.94579
+    A2        1.90277   0.00203   0.00000   0.02697   0.02670   1.92947
+    A3        1.98194  -0.00180   0.00000  -0.02208  -0.02244   1.95950
+    A4        1.80019   0.00445   0.00000   0.04849   0.04773   1.84793
+    A5        1.94684  -0.00369   0.00000  -0.04391  -0.04475   1.90209
+    A6        1.87627  -0.00026   0.00000  -0.00215  -0.00193   1.87434
+    A7        1.94499   0.00003   0.00000   0.00166   0.00080   1.94579
+    A8        1.90277   0.00203   0.00000   0.02697   0.02670   1.92947
+    A9        1.98194  -0.00180   0.00000  -0.02208  -0.02244   1.95950
+   A10        1.80019   0.00445   0.00000   0.04849   0.04773   1.84793
+   A11        1.94684  -0.00369   0.00000  -0.04391  -0.04475   1.90209
+   A12        1.87627  -0.00026   0.00000  -0.00215  -0.00193   1.87434
+    D1       -2.61800  -0.00942   0.00000   0.00000   0.00001  -2.61799
+    D2       -0.64246  -0.00287   0.00000   0.07478   0.07504  -0.56742
+    D3        1.44885  -0.00294   0.00000   0.07664   0.07637   1.52522
+    D4       -0.64246  -0.00287   0.00000   0.07478   0.07504  -0.56742
+    D5        1.33307   0.00368   0.00000   0.14956   0.15008   1.48315
+    D6       -2.85880   0.00361   0.00000   0.15141   0.15140  -2.70740
+    D7        1.44885  -0.00294   0.00000   0.07664   0.07637   1.52522
+    D8       -2.85880   0.00361   0.00000   0.15141   0.15140  -2.70740
+    D9       -0.76748   0.00354   0.00000   0.15327   0.15273  -0.61476
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003007     0.000450     NO
+ RMS     Force            0.001355     0.000300     NO
+ Maximum Displacement     0.118433     0.001800     NO
+ RMS     Displacement     0.052802     0.001200     NO
+ Predicted change in Energy=-1.275815D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016512   -0.000884    0.013855
+      2          6           0       -1.516512    0.000884    0.013855
+      3          1           0        0.412884   -0.976780   -0.247515
+      4          1           0        0.398716    0.685875   -0.736379
+      5          1           0        0.427716    0.302172    0.970038
+      6          1           0       -1.912884    0.976780   -0.247515
+      7          1           0       -1.898716   -0.685875   -0.736379
+      8          1           0       -1.927716   -0.302172    0.970038
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533024   0.000000
+     3  H    1.085264   2.178694   0.000000
+     4  H    1.086540   2.167985   1.733092   0.000000
+     5  H    1.084075   2.187483   1.765891   1.749265   0.000000
+     6  H    2.178694   1.085264   3.037367   2.380569   2.723223
+     7  H    2.167985   1.086540   2.380569   2.675797   3.049653
+     8  H    2.187483   1.084075   2.723223   3.049653   2.431726
+                    6          7          8
+     6  H    0.000000
+     7  H    1.733092   0.000000
+     8  H    1.765891   1.749265   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766512    0.006158
+      2          6           0       -0.000000   -0.766512    0.006158
+      3          1           0        0.975438    1.164010   -0.255212
+      4          1           0       -0.687199    1.147924   -0.744076
+      5          1           0       -0.303529    1.177367    0.962341
+      6          1           0       -0.975438   -1.164010   -0.255212
+      7          1           0        0.687199   -1.147924   -0.744076
+      8          1           0        0.303529   -1.177367    0.962341
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9080517          19.9458046          19.8992553
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3114226597 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999999   -0.000000   -0.000000    0.001731 Ang=   0.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264336147     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000218228    0.002274199   -0.005791116
+      2        6          -0.000218228   -0.002274199   -0.005791116
+      3        1          -0.000142102   -0.001214977    0.004810303
+      4        1          -0.000122747    0.000313933    0.000565825
+      5        1           0.000006218   -0.000538874    0.000414989
+      6        1           0.000142102    0.001214977    0.004810303
+      7        1           0.000122747   -0.000313933    0.000565825
+      8        1          -0.000006218    0.000538874    0.000414989
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005791116 RMS     0.002314599
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004002434 RMS     0.001199843
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.31D-03 DEPred=-1.28D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.54D-01 DXNew= 1.7155D+00 1.0635D+00
+ Trust test= 1.03D+00 RLast= 3.54D-01 DXMaxT set to 1.06D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01487   0.05557   0.05733   0.05861   0.14681
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16006   0.16090
+     Eigenvalues ---    0.34615   0.41073   0.47669   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477921000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.87811422D-06 EMin= 1.48674385D-02
+ Quartic linear search produced a step of  0.19408.
+ Iteration  1 RMS(Cart)=  0.01046501 RMS(Int)=  0.00013739
+ Iteration  2 RMS(Cart)=  0.00008158 RMS(Int)=  0.00010391
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010391
+ Iteration  1 RMS(Cart)=  0.00000193 RMS(Int)=  0.00000290
+ Iteration  2 RMS(Cart)=  0.00000114 RMS(Int)=  0.00000323
+ Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000368
+ ClnCor:  largest displacement from symmetrization is 4.06D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89700  -0.00004   0.00100  -0.00019   0.00081   2.89780
+    R2        2.05085  -0.00012  -0.00015  -0.00023  -0.00038   2.05047
+    R3        2.05326  -0.00024   0.00022  -0.00124  -0.00102   2.05224
+    R4        2.04860   0.00022  -0.00034   0.00105   0.00071   2.04932
+    R5        2.05085  -0.00012  -0.00015  -0.00023  -0.00038   2.05047
+    R6        2.05326  -0.00024   0.00022  -0.00124  -0.00102   2.05224
+    R7        2.04860   0.00022  -0.00034   0.00105   0.00071   2.04932
+    A1        1.94579  -0.00015   0.00016  -0.00113  -0.00118   1.94461
+    A2        1.92947   0.00077   0.00518   0.00036   0.00548   1.93495
+    A3        1.95950  -0.00086  -0.00436  -0.00083  -0.00527   1.95423
+    A4        1.84793   0.00159   0.00926   0.00018   0.00928   1.85721
+    A5        1.90209  -0.00131  -0.00869   0.00028  -0.00861   1.89347
+    A6        1.87434   0.00008  -0.00037   0.00129   0.00097   1.87530
+    A7        1.94579  -0.00015   0.00016  -0.00113  -0.00118   1.94461
+    A8        1.92947   0.00077   0.00518   0.00036   0.00548   1.93495
+    A9        1.95950  -0.00086  -0.00436  -0.00083  -0.00527   1.95423
+   A10        1.84793   0.00159   0.00926   0.00018   0.00928   1.85721
+   A11        1.90209  -0.00131  -0.00869   0.00028  -0.00861   1.89347
+   A12        1.87434   0.00008  -0.00037   0.00129   0.00097   1.87530
+    D1       -2.61799  -0.00400   0.00000   0.00000   0.00000  -2.61799
+    D2       -0.56742  -0.00162   0.01456  -0.00025   0.01437  -0.55305
+    D3        1.52522  -0.00156   0.01482   0.00107   0.01583   1.54105
+    D4       -0.56742  -0.00162   0.01456  -0.00025   0.01437  -0.55305
+    D5        1.48315   0.00076   0.02913  -0.00051   0.02874   1.51189
+    D6       -2.70740   0.00082   0.02938   0.00082   0.03020  -2.67720
+    D7        1.52522  -0.00156   0.01482   0.00107   0.01583   1.54105
+    D8       -2.70740   0.00082   0.02938   0.00082   0.03020  -2.67720
+    D9       -0.61476   0.00088   0.02964   0.00215   0.03166  -0.58310
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000465     0.000450     NO
+ RMS     Force            0.000227     0.000300     YES
+ Maximum Displacement     0.023540     0.001800     NO
+ RMS     Displacement     0.010464     0.001200     NO
+ Predicted change in Energy=-3.672434D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016725    0.000418    0.009140
+      2          6           0       -1.516725   -0.000418    0.009140
+      3          1           0        0.413489   -0.975076   -0.252302
+      4          1           0        0.403137    0.696746   -0.729242
+      5          1           0        0.422270    0.289715    0.972404
+      6          1           0       -1.913489    0.975076   -0.252302
+      7          1           0       -1.903137   -0.696746   -0.729242
+      8          1           0       -1.922270   -0.289715    0.972404
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533451   0.000000
+     3  H    1.085063   2.178081   0.000000
+     4  H    1.086000   2.171893   1.738553   0.000000
+     5  H    1.084452   2.184435   1.760590   1.749754   0.000000
+     6  H    2.178081   1.085063   3.036102   2.381532   2.724958
+     7  H    2.171893   1.086000   2.381532   2.694573   3.045689
+     8  H    2.184435   1.084452   2.724958   3.045689   2.415079
+                    6          7          8
+     6  H    0.000000
+     7  H    1.738553   0.000000
+     8  H    1.760590   1.749754   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766725    0.004062
+      2          6           0       -0.000000   -0.766725    0.004062
+      3          1           0        0.975710    1.162957   -0.257380
+      4          1           0       -0.696117    1.153517   -0.734320
+      5          1           0       -0.289076    1.172428    0.967326
+      6          1           0       -0.975710   -1.162957   -0.257380
+      7          1           0        0.696117   -1.153517   -0.734320
+      8          1           0        0.289076   -1.172428    0.967326
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8970763          19.9346842          19.9011410
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3094585026 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000575 Ang=   0.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264707680     A.U. after    8 cycles
+            NFock=  8  Conv=0.52D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000031611    0.001432987   -0.003795783
+      2        6          -0.000031611   -0.001432987   -0.003795783
+      3        1           0.000043384   -0.000982333    0.003607240
+      4        1          -0.000063904   -0.000068998    0.000104759
+      5        1           0.000048021    0.000043411    0.000083785
+      6        1          -0.000043384    0.000982333    0.003607240
+      7        1           0.000063904    0.000068998    0.000104759
+      8        1          -0.000048021   -0.000043411    0.000083785
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003795783 RMS     0.001593542
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002926699 RMS     0.000864131
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     4 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.72D-05 DEPred=-3.67D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 7.08D-02 DXNew= 1.7885D+00 2.1237D-01
+ Trust test= 1.01D+00 RLast= 7.08D-02 DXMaxT set to 1.06D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01467   0.05616   0.05736   0.05814   0.14699
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16036   0.16101
+     Eigenvalues ---    0.34636   0.41078   0.47607   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.75017509D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00057   -0.00057
+ Iteration  1 RMS(Cart)=  0.00021904 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000042
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000035
+ ClnCor:  largest displacement from symmetrization is 2.31D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89780   0.00006   0.00000   0.00015   0.00015   2.89796
+    R2        2.05047   0.00003  -0.00000   0.00006   0.00006   2.05053
+    R3        2.05224  -0.00014  -0.00000  -0.00029  -0.00029   2.05195
+    R4        2.04932   0.00010   0.00000   0.00022   0.00022   2.04953
+    R5        2.05047   0.00003  -0.00000   0.00006   0.00006   2.05053
+    R6        2.05224  -0.00014  -0.00000  -0.00029  -0.00029   2.05195
+    R7        2.04932   0.00010   0.00000   0.00022   0.00022   2.04953
+    A1        1.94461   0.00005  -0.00000   0.00044   0.00044   1.94505
+    A2        1.93495   0.00049   0.00000  -0.00029  -0.00028   1.93467
+    A3        1.95423  -0.00052  -0.00000  -0.00004  -0.00005   1.95419
+    A4        1.85721   0.00100   0.00001   0.00013   0.00013   1.85734
+    A5        1.89347  -0.00098  -0.00000  -0.00004  -0.00004   1.89343
+    A6        1.87530   0.00000   0.00000  -0.00021  -0.00021   1.87509
+    A7        1.94461   0.00005  -0.00000   0.00044   0.00044   1.94505
+    A8        1.93495   0.00049   0.00000  -0.00029  -0.00028   1.93467
+    A9        1.95423  -0.00052  -0.00000  -0.00004  -0.00005   1.95419
+   A10        1.85721   0.00100   0.00001   0.00013   0.00013   1.85734
+   A11        1.89347  -0.00098  -0.00000  -0.00004  -0.00004   1.89343
+   A12        1.87530   0.00000   0.00000  -0.00021  -0.00021   1.87509
+    D1       -2.61799  -0.00293   0.00000   0.00000  -0.00000  -2.61799
+    D2       -0.55305  -0.00132   0.00001   0.00025   0.00026  -0.55279
+    D3        1.54105  -0.00133   0.00001  -0.00024  -0.00023   1.54082
+    D4       -0.55305  -0.00132   0.00001   0.00025   0.00026  -0.55279
+    D5        1.51189   0.00029   0.00002   0.00051   0.00052   1.51241
+    D6       -2.67720   0.00028   0.00002   0.00002   0.00003  -2.67717
+    D7        1.54105  -0.00133   0.00001  -0.00024  -0.00023   1.54082
+    D8       -2.67720   0.00028   0.00002   0.00002   0.00003  -2.67717
+    D9       -0.58310   0.00027   0.00002  -0.00048  -0.00046  -0.58356
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000138     0.000450     YES
+ RMS     Force            0.000054     0.000300     YES
+ Maximum Displacement     0.000538     0.001800     YES
+ RMS     Displacement     0.000219     0.001200     YES
+ Predicted change in Energy=-1.463395D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0845         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0845         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.418          -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.8647         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.9692         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.4101         -DE/DX =    0.001               !
+ ! A5    A(3,1,5)              108.4881         -DE/DX =   -0.001               !
+ ! A6    A(4,1,5)              107.4469         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.418          -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.8647         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.9692         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.4101         -DE/DX =    0.001               !
+ ! A11   A(6,2,8)              108.4881         -DE/DX =   -0.001               !
+ ! A12   A(7,2,8)              107.4469         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -149.9998         -DE/DX =   -0.0029              !
+ ! D2    D(3,1,2,7)            -31.6875         -DE/DX =   -0.0013              !
+ ! D3    D(3,1,2,8)             88.2956         -DE/DX =   -0.0013              !
+ ! D4    D(4,1,2,6)            -31.6875         -DE/DX =   -0.0013              !
+ ! D5    D(4,1,2,7)             86.6247         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)           -153.3922         -DE/DX =    0.0003              !
+ ! D7    D(5,1,2,6)             88.2956         -DE/DX =   -0.0013              !
+ ! D8    D(5,1,2,7)           -153.3922         -DE/DX =    0.0003              !
+ ! D9    D(5,1,2,8)            -33.4091         -DE/DX =    0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01683282 RMS(Int)=  0.02530599
+ Iteration  2 RMS(Cart)=  0.00042503 RMS(Int)=  0.02530224
+ Iteration  3 RMS(Cart)=  0.00001281 RMS(Int)=  0.02530224
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02530224
+ Iteration  1 RMS(Cart)=  0.00987988 RMS(Int)=  0.01488091
+ Iteration  2 RMS(Cart)=  0.00580354 RMS(Int)=  0.01658238
+ Iteration  3 RMS(Cart)=  0.00340841 RMS(Int)=  0.01888246
+ Iteration  4 RMS(Cart)=  0.00200143 RMS(Int)=  0.02053740
+ Iteration  5 RMS(Cart)=  0.00117511 RMS(Int)=  0.02158880
+ Iteration  6 RMS(Cart)=  0.00068990 RMS(Int)=  0.02222939
+ Iteration  7 RMS(Cart)=  0.00040502 RMS(Int)=  0.02261276
+ Iteration  8 RMS(Cart)=  0.00023777 RMS(Int)=  0.02284021
+ Iteration  9 RMS(Cart)=  0.00013958 RMS(Int)=  0.02297452
+ Iteration 10 RMS(Cart)=  0.00008194 RMS(Int)=  0.02305364
+ Iteration 11 RMS(Cart)=  0.00004810 RMS(Int)=  0.02310017
+ Iteration 12 RMS(Cart)=  0.00002824 RMS(Int)=  0.02312752
+ Iteration 13 RMS(Cart)=  0.00001658 RMS(Int)=  0.02314359
+ Iteration 14 RMS(Cart)=  0.00000973 RMS(Int)=  0.02315302
+ Iteration 15 RMS(Cart)=  0.00000571 RMS(Int)=  0.02315856
+ Iteration 16 RMS(Cart)=  0.00000335 RMS(Int)=  0.02316181
+ Iteration 17 RMS(Cart)=  0.00000197 RMS(Int)=  0.02316372
+ Iteration 18 RMS(Cart)=  0.00000116 RMS(Int)=  0.02316484
+ Iteration 19 RMS(Cart)=  0.00000068 RMS(Int)=  0.02316550
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016739   -0.006820    0.037165
+      2          6           0       -1.516739    0.006820    0.037165
+      3          1           0        0.407204   -0.958899   -0.308083
+      4          1           0        0.377382    0.689073   -0.714368
+      5          1           0        0.455833    0.284161    0.985285
+      6          1           0       -1.907204    0.958899   -0.308083
+      7          1           0       -1.877382   -0.689073   -0.714368
+      8          1           0       -1.955833   -0.284161    0.985285
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533538   0.000000
+     3  H    1.085410   2.180222   0.000000
+     4  H    1.085879   2.148945   1.697578   0.000000
+     5  H    1.084622   2.206103   1.794538   1.748979   0.000000
+     6  H    2.180222   1.085410   3.005734   2.336067   2.777052
+     7  H    2.148945   1.085879   2.336067   2.642584   3.046293
+     8  H    2.206103   1.084622   2.777052   3.046293   2.477726
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697578   0.000000
+     8  H    1.794538   1.748979   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766769    0.016518
+      2          6           0       -0.000000   -0.766769    0.016518
+      3          1           0        0.948568    1.165688   -0.328730
+      4          1           0       -0.699074    1.121209   -0.735015
+      5          1           0       -0.294876    1.203258    0.964638
+      6          1           0       -0.948568   -1.165688   -0.328730
+      7          1           0        0.699074   -1.121209   -0.735015
+      8          1           0        0.294876   -1.203258    0.964638
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0236432          19.9947899          19.8269947
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3113847313 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.19D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999995   -0.000000    0.000000   -0.003193 Ang=  -0.37 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251573.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2237486972     A.U. after    9 cycles
+            NFock=  9  Conv=0.28D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000490394    0.006084524   -0.013191124
+      2        6          -0.000490394   -0.006084524   -0.013191124
+      3        1          -0.000011360   -0.003781280    0.011266093
+      4        1           0.000685691    0.004146329    0.002024803
+      5        1          -0.000349294   -0.003800892   -0.000099771
+      6        1           0.000011360    0.003781280    0.011266093
+      7        1          -0.000685691   -0.004146329    0.002024803
+      8        1           0.000349294    0.003800892   -0.000099771
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013191124 RMS     0.005692330
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009939391 RMS     0.003224505
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01468   0.05259   0.05732   0.06097   0.14693
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16023   0.16106
+     Eigenvalues ---    0.34615   0.41078   0.47607   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.47226046D-03 EMin= 1.46840840D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05602430 RMS(Int)=  0.00254335
+ Iteration  2 RMS(Cart)=  0.00230196 RMS(Int)=  0.00050290
+ Iteration  3 RMS(Cart)=  0.00000180 RMS(Int)=  0.00050290
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050290
+ Iteration  1 RMS(Cart)=  0.00000249 RMS(Int)=  0.00000377
+ Iteration  2 RMS(Cart)=  0.00000146 RMS(Int)=  0.00000420
+ Iteration  3 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000479
+ ClnCor:  largest displacement from symmetrization is 2.31D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89797   0.00079   0.00000   0.00623   0.00623   2.90420
+    R2        2.05113  -0.00027   0.00000  -0.00079  -0.00079   2.05033
+    R3        2.05201   0.00148   0.00000  -0.00108  -0.00108   2.05093
+    R4        2.04964  -0.00125   0.00000   0.00005   0.00005   2.04969
+    R5        2.05113  -0.00027   0.00000  -0.00079  -0.00079   2.05033
+    R6        2.05201   0.00148   0.00000  -0.00108  -0.00108   2.05093
+    R7        2.04964  -0.00125   0.00000   0.00005   0.00005   2.04969
+    A1        1.94715   0.00001   0.00000   0.00359   0.00261   1.94975
+    A2        1.90330   0.00236   0.00000   0.02877   0.02844   1.93173
+    A3        1.98497  -0.00202   0.00000  -0.02446  -0.02483   1.96014
+    A4        1.79519   0.00458   0.00000   0.05109   0.05017   1.84536
+    A5        1.94737  -0.00374   0.00000  -0.04650  -0.04741   1.89996
+    A6        1.87403  -0.00033   0.00000  -0.00259  -0.00233   1.87171
+    A7        1.94715   0.00001   0.00000   0.00359   0.00261   1.94975
+    A8        1.90330   0.00236   0.00000   0.02877   0.02844   1.93173
+    A9        1.98497  -0.00202   0.00000  -0.02446  -0.02483   1.96014
+   A10        1.79519   0.00458   0.00000   0.05109   0.05017   1.84536
+   A11        1.94737  -0.00374   0.00000  -0.04650  -0.04741   1.89996
+   A12        1.87403  -0.00033   0.00000  -0.00259  -0.00233   1.87171
+    D1       -2.44347  -0.00994   0.00000   0.00000  -0.00000  -2.44347
+    D2       -0.47248  -0.00306   0.00000   0.08002   0.08033  -0.39215
+    D3        1.61833  -0.00313   0.00000   0.08110   0.08080   1.69913
+    D4       -0.47248  -0.00306   0.00000   0.08002   0.08033  -0.39215
+    D5        1.49850   0.00382   0.00000   0.16003   0.16066   1.65916
+    D6       -2.69387   0.00375   0.00000   0.16112   0.16113  -2.53274
+    D7        1.61833  -0.00313   0.00000   0.08110   0.08080   1.69913
+    D8       -2.69387   0.00375   0.00000   0.16112   0.16113  -2.53274
+    D9       -0.60306   0.00368   0.00000   0.16220   0.16159  -0.44146
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003114     0.000450     NO
+ RMS     Force            0.001387     0.000300     NO
+ Maximum Displacement     0.125895     0.001800     NO
+ RMS     Displacement     0.055920     0.001200     NO
+ Predicted change in Energy=-1.414742D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018417   -0.001408    0.012800
+      2          6           0       -1.518417    0.001408    0.012800
+      3          1           0        0.418075   -0.949364   -0.331958
+      4          1           0        0.403065    0.746878   -0.672768
+      5          1           0        0.430527    0.217541    0.991926
+      6          1           0       -1.918075    0.949364   -0.331958
+      7          1           0       -1.903065   -0.746878   -0.672768
+      8          1           0       -1.930527   -0.217541    0.991926
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.536836   0.000000
+     3  H    1.084990   2.184680   0.000000
+     4  H    1.085306   2.172054   1.730206   0.000000
+     5  H    1.084648   2.191753   1.764791   1.747042   0.000000
+     6  H    2.184680   1.084990   3.010443   2.354749   2.793594
+     7  H    2.172054   1.085306   2.354749   2.747643   3.024394
+     8  H    2.191753   1.084648   2.793594   3.024394   2.400807
+                    6          7          8
+     6  H    0.000000
+     7  H    1.730206   0.000000
+     8  H    1.764791   1.747042   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768418    0.005689
+      2          6           0       -0.000000   -0.768418    0.005689
+      3          1           0        0.947221    1.169814   -0.339069
+      4          1           0       -0.748990    1.151694   -0.679878
+      5          1           0       -0.219704    1.180126    0.984815
+      6          1           0       -0.947221   -1.169814   -0.339069
+      7          1           0        0.748990   -1.151694   -0.679878
+      8          1           0        0.219704   -1.180126    0.984815
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1025014          19.8601972          19.7960520
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2658323179 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999997    0.000000   -0.000000    0.002390 Ang=   0.27 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252054159     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000109562    0.003135891   -0.004736128
+      2        6          -0.000109562   -0.003135891   -0.004736128
+      3        1          -0.000377313   -0.001697422    0.004646873
+      4        1           0.000156416    0.000827024    0.000219043
+      5        1          -0.000170656   -0.000798639   -0.000129789
+      6        1           0.000377313    0.001697422    0.004646873
+      7        1          -0.000156416   -0.000827024    0.000219043
+      8        1           0.000170656    0.000798639   -0.000129789
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004736128 RMS     0.002204805
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004009194 RMS     0.001224329
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.46D-03 DEPred=-1.41D-03 R= 1.03D+00
+ TightC=F SS=  1.41D+00  RLast= 3.77D-01 DXNew= 1.7885D+00 1.1315D+00
+ Trust test= 1.03D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01403   0.05537   0.05746   0.05836   0.14703
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16035   0.16097
+     Eigenvalues ---    0.34669   0.41080   0.47478   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477101000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.09263307D-06 EMin= 1.40333209D-02
+ Quartic linear search produced a step of  0.22541.
+ Iteration  1 RMS(Cart)=  0.01271852 RMS(Int)=  0.00019084
+ Iteration  2 RMS(Cart)=  0.00012268 RMS(Int)=  0.00014102
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00014102
+ Iteration  1 RMS(Cart)=  0.00000195 RMS(Int)=  0.00000296
+ Iteration  2 RMS(Cart)=  0.00000115 RMS(Int)=  0.00000330
+ Iteration  3 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000376
+ ClnCor:  largest displacement from symmetrization is 5.28D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90420  -0.00028   0.00140  -0.00099   0.00041   2.90461
+    R2        2.05033  -0.00013  -0.00018  -0.00022  -0.00040   2.04994
+    R3        2.05093   0.00049  -0.00024   0.00053   0.00029   2.05122
+    R4        2.04969  -0.00034   0.00001  -0.00029  -0.00028   2.04940
+    R5        2.05033  -0.00013  -0.00018  -0.00022  -0.00040   2.04994
+    R6        2.05093   0.00049  -0.00024   0.00053   0.00029   2.05122
+    R7        2.04969  -0.00034   0.00001  -0.00029  -0.00028   2.04940
+    A1        1.94975  -0.00053   0.00059  -0.00428  -0.00397   1.94579
+    A2        1.93173   0.00087   0.00641   0.00103   0.00736   1.93909
+    A3        1.96014  -0.00075  -0.00560   0.00055  -0.00516   1.95497
+    A4        1.84536   0.00172   0.01131   0.00053   0.01162   1.85697
+    A5        1.89996  -0.00121  -0.01069   0.00058  -0.01040   1.88956
+    A6        1.87171   0.00004  -0.00052   0.00182   0.00136   1.87307
+    A7        1.94975  -0.00053   0.00059  -0.00428  -0.00397   1.94579
+    A8        1.93173   0.00087   0.00641   0.00103   0.00736   1.93909
+    A9        1.96014  -0.00075  -0.00560   0.00055  -0.00516   1.95497
+   A10        1.84536   0.00172   0.01131   0.00053   0.01162   1.85697
+   A11        1.89996  -0.00121  -0.01069   0.00058  -0.01040   1.88956
+   A12        1.87171   0.00004  -0.00052   0.00182   0.00136   1.87307
+    D1       -2.44347  -0.00401  -0.00000   0.00000   0.00001  -2.44346
+    D2       -0.39215  -0.00163   0.01811  -0.00138   0.01681  -0.37534
+    D3        1.69913  -0.00148   0.01821   0.00201   0.02014   1.71926
+    D4       -0.39215  -0.00163   0.01811  -0.00138   0.01681  -0.37534
+    D5        1.65916   0.00075   0.03621  -0.00276   0.03361   1.69277
+    D6       -2.53274   0.00090   0.03632   0.00063   0.03694  -2.49581
+    D7        1.69913  -0.00148   0.01821   0.00201   0.02014   1.71926
+    D8       -2.53274   0.00090   0.03632   0.00063   0.03694  -2.49581
+    D9       -0.44146   0.00105   0.03642   0.00402   0.04026  -0.40120
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000627     0.000450     NO
+ RMS     Force            0.000334     0.000300     NO
+ Maximum Displacement     0.028707     0.001800     NO
+ RMS     Displacement     0.012713     0.001200     NO
+ Predicted change in Energy=-5.442990D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018526    0.001312    0.007760
+      2          6           0       -1.518526   -0.001312    0.007760
+      3          1           0        0.417462   -0.946533   -0.337477
+      4          1           0        0.408024    0.760356   -0.663328
+      5          1           0        0.424648    0.202350    0.993044
+      6          1           0       -1.917462    0.946533   -0.337477
+      7          1           0       -1.908024   -0.760356   -0.663328
+      8          1           0       -1.924648   -0.202350    0.993044
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537053   0.000000
+     3  H    1.084781   2.181898   0.000000
+     4  H    1.085457   2.177634   1.737740   0.000000
+     5  H    1.084498   2.188192   1.757916   1.747918   0.000000
+     6  H    2.181898   1.084781   3.005922   2.355573   2.794561
+     7  H    2.177634   1.085457   2.355573   2.770675   3.018564
+     8  H    2.188192   1.084498   2.794561   3.018564   2.383898
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737740   0.000000
+     8  H    1.757916   1.747918   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768527    0.003449
+      2          6           0       -0.000000   -0.768527    0.003449
+      3          1           0        0.948525    1.165844   -0.341788
+      4          1           0       -0.758378    1.159320   -0.667640
+      5          1           0       -0.200344    1.174991    0.988733
+      6          1           0       -0.948525   -1.165844   -0.341788
+      7          1           0        0.758378   -1.159320   -0.667640
+      8          1           0        0.200344   -1.174991    0.988733
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0648886          19.8496033          19.8099219
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2661396327 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001198 Ang=   0.14 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252587144     A.U. after    8 cycles
+            NFock=  8  Conv=0.91D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000010735    0.001475735   -0.003099878
+      2        6          -0.000010735   -0.001475735   -0.003099878
+      3        1           0.000128278   -0.001170022    0.003167168
+      4        1          -0.000067135    0.000042754   -0.000005134
+      5        1          -0.000025393    0.000004015   -0.000062156
+      6        1          -0.000128278    0.001170022    0.003167168
+      7        1           0.000067135   -0.000042754   -0.000005134
+      8        1           0.000025393   -0.000004015   -0.000062156
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003167168 RMS     0.001390875
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002628604 RMS     0.000777738
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     5 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.33D-05 DEPred=-5.44D-05 R= 9.79D-01
+ TightC=F SS=  1.41D+00  RLast= 8.68D-02 DXNew= 1.9029D+00 2.6049D-01
+ Trust test= 9.79D-01 RLast= 8.68D-02 DXMaxT set to 1.13D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01377   0.05610   0.05773   0.05780   0.14710
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16048   0.16536
+     Eigenvalues ---    0.34707   0.41082   0.47356   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.04924314D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98892    0.01108
+ Iteration  1 RMS(Cart)=  0.00057074 RMS(Int)=  0.00000062
+ Iteration  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000056
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000035
+ ClnCor:  largest displacement from symmetrization is 2.57D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90461   0.00005  -0.00000   0.00010   0.00010   2.90471
+    R2        2.04994   0.00006   0.00000   0.00012   0.00012   2.05006
+    R3        2.05122   0.00001  -0.00000   0.00003   0.00003   2.05125
+    R4        2.04940  -0.00007   0.00000  -0.00014  -0.00014   2.04926
+    R5        2.04994   0.00006   0.00000   0.00012   0.00012   2.05006
+    R6        2.05122   0.00001  -0.00000   0.00003   0.00003   2.05125
+    R7        2.04940  -0.00007   0.00000  -0.00014  -0.00014   2.04926
+    A1        1.94579   0.00018   0.00004   0.00128   0.00133   1.94712
+    A2        1.93909   0.00033  -0.00008  -0.00092  -0.00100   1.93810
+    A3        1.95497  -0.00049   0.00006  -0.00026  -0.00020   1.95477
+    A4        1.85697   0.00089  -0.00013   0.00027   0.00014   1.85711
+    A5        1.88956  -0.00092   0.00012  -0.00022  -0.00010   1.88946
+    A6        1.87307   0.00004  -0.00002  -0.00017  -0.00019   1.87288
+    A7        1.94579   0.00018   0.00004   0.00128   0.00133   1.94712
+    A8        1.93909   0.00033  -0.00008  -0.00092  -0.00100   1.93810
+    A9        1.95497  -0.00049   0.00006  -0.00026  -0.00020   1.95477
+   A10        1.85697   0.00089  -0.00013   0.00027   0.00014   1.85711
+   A11        1.88956  -0.00092   0.00012  -0.00022  -0.00010   1.88946
+   A12        1.87307   0.00004  -0.00002  -0.00017  -0.00019   1.87288
+    D1       -2.44346  -0.00263  -0.00000   0.00000  -0.00000  -2.44346
+    D2       -0.37534  -0.00117  -0.00019   0.00057   0.00038  -0.37496
+    D3        1.71926  -0.00122  -0.00022  -0.00046  -0.00068   1.71858
+    D4       -0.37534  -0.00117  -0.00019   0.00057   0.00038  -0.37496
+    D5        1.69277   0.00029  -0.00037   0.00114   0.00076   1.69354
+    D6       -2.49581   0.00024  -0.00041   0.00011  -0.00030  -2.49610
+    D7        1.71926  -0.00122  -0.00022  -0.00046  -0.00068   1.71858
+    D8       -2.49581   0.00024  -0.00041   0.00011  -0.00030  -2.49610
+    D9       -0.40120   0.00019  -0.00045  -0.00091  -0.00136  -0.40256
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000189     0.000450     YES
+ RMS     Force            0.000075     0.000300     YES
+ Maximum Displacement     0.001453     0.001800     YES
+ RMS     Displacement     0.000571     0.001200     YES
+ Predicted change in Energy=-5.354422D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0848         -DE/DX =    0.0001              !
+ ! R3    R(1,4)                  1.0855         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0845         -DE/DX =   -0.0001              !
+ ! R5    R(2,6)                  1.0848         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0855         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0845         -DE/DX =   -0.0001              !
+ ! A1    A(2,1,3)              111.4855         -DE/DX =    0.0002              !
+ ! A2    A(2,1,4)              111.1018         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              112.0117         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3967         -DE/DX =    0.0009              !
+ ! A5    A(3,1,5)              108.264          -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.3189         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4855         -DE/DX =    0.0002              !
+ ! A8    A(1,2,7)              111.1018         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              112.0117         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3967         -DE/DX =    0.0009              !
+ ! A11   A(6,2,8)              108.264          -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.3189         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -139.9998         -DE/DX =   -0.0026              !
+ ! D2    D(3,1,2,7)            -21.5055         -DE/DX =   -0.0012              !
+ ! D3    D(3,1,2,8)             98.5065         -DE/DX =   -0.0012              !
+ ! D4    D(4,1,2,6)            -21.5055         -DE/DX =   -0.0012              !
+ ! D5    D(4,1,2,7)             96.9888         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)           -142.9992         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)             98.5065         -DE/DX =   -0.0012              !
+ ! D8    D(5,1,2,7)           -142.9992         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)            -22.9872         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01667356 RMS(Int)=  0.02529365
+ Iteration  2 RMS(Cart)=  0.00043432 RMS(Int)=  0.02528987
+ Iteration  3 RMS(Cart)=  0.00001272 RMS(Int)=  0.02528987
+ Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.02528987
+ Iteration  1 RMS(Cart)=  0.00976752 RMS(Int)=  0.01485973
+ Iteration  2 RMS(Cart)=  0.00572910 RMS(Int)=  0.01655941
+ Iteration  3 RMS(Cart)=  0.00336061 RMS(Int)=  0.01885458
+ Iteration  4 RMS(Cart)=  0.00197127 RMS(Int)=  0.02050427
+ Iteration  5 RMS(Cart)=  0.00115628 RMS(Int)=  0.02155134
+ Iteration  6 RMS(Cart)=  0.00067822 RMS(Int)=  0.02218870
+ Iteration  7 RMS(Cart)=  0.00039781 RMS(Int)=  0.02256980
+ Iteration  8 RMS(Cart)=  0.00023333 RMS(Int)=  0.02279570
+ Iteration  9 RMS(Cart)=  0.00013686 RMS(Int)=  0.02292898
+ Iteration 10 RMS(Cart)=  0.00008027 RMS(Int)=  0.02300742
+ Iteration 11 RMS(Cart)=  0.00004708 RMS(Int)=  0.02305352
+ Iteration 12 RMS(Cart)=  0.00002762 RMS(Int)=  0.02308059
+ Iteration 13 RMS(Cart)=  0.00001620 RMS(Int)=  0.02309648
+ Iteration 14 RMS(Cart)=  0.00000950 RMS(Int)=  0.02310580
+ Iteration 15 RMS(Cart)=  0.00000557 RMS(Int)=  0.02311127
+ Iteration 16 RMS(Cart)=  0.00000327 RMS(Int)=  0.02311448
+ Iteration 17 RMS(Cart)=  0.00000192 RMS(Int)=  0.02311636
+ Iteration 18 RMS(Cart)=  0.00000112 RMS(Int)=  0.02311747
+ Iteration 19 RMS(Cart)=  0.00000066 RMS(Int)=  0.02311812
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018513   -0.008239    0.034988
+      2          6           0       -1.518513    0.008239    0.034988
+      3          1           0        0.409464   -0.926440   -0.391195
+      4          1           0        0.384487    0.750811   -0.649279
+      5          1           0        0.457761    0.194952    1.005486
+      6          1           0       -1.909464    0.926440   -0.391195
+      7          1           0       -1.884487   -0.750811   -0.649279
+      8          1           0       -1.957761   -0.194952    1.005486
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537114   0.000000
+     3  H    1.085157   2.184571   0.000000
+     4  H    1.085503   2.154308   1.697174   0.000000
+     5  H    1.084478   2.209612   1.791806   1.747168   0.000000
+     6  H    2.184571   1.085157   2.968264   2.315095   2.844213
+     7  H    2.154308   1.085503   2.315095   2.720866   3.019742
+     8  H    2.209612   1.084478   2.844213   3.019742   2.446789
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697174   0.000000
+     8  H    1.791806   1.747168   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768557    0.015550
+      2          6           0       -0.000000   -0.768557    0.015550
+      3          1           0        0.913956    1.169329   -0.410632
+      4          1           0       -0.762930    1.126373   -0.668717
+      5          1           0       -0.207889    1.205602    0.986048
+      6          1           0       -0.913956   -1.169329   -0.410632
+      7          1           0        0.762930   -1.126373   -0.668717
+      8          1           0        0.207889   -1.205602    0.986048
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1835209          19.9255164          19.7217899
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2679279329 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.18D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999991   -0.000000    0.000000   -0.004201 Ang=  -0.48 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2226553467     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000453963    0.007849958   -0.012536292
+      2        6          -0.000453963   -0.007849958   -0.012536292
+      3        1          -0.000128067   -0.004568729    0.010474717
+      4        1           0.000876146    0.004029259    0.002475193
+      5        1          -0.000470105   -0.003829881   -0.000413618
+      6        1           0.000128067    0.004568729    0.010474717
+      7        1          -0.000876146   -0.004029259    0.002475193
+      8        1           0.000470105    0.003829881   -0.000413618
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012536292 RMS     0.005684666
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009684904 RMS     0.003175849
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01386   0.05253   0.05773   0.06068   0.14709
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16048   0.16510
+     Eigenvalues ---    0.34687   0.41082   0.47357   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477711000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73980485D-03 EMin= 1.38603627D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05981793 RMS(Int)=  0.00288991
+ Iteration  2 RMS(Cart)=  0.00264363 RMS(Int)=  0.00057365
+ Iteration  3 RMS(Cart)=  0.00000281 RMS(Int)=  0.00057365
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057365
+ Iteration  1 RMS(Cart)=  0.00000528 RMS(Int)=  0.00000809
+ Iteration  2 RMS(Cart)=  0.00000310 RMS(Int)=  0.00000902
+ Iteration  3 RMS(Cart)=  0.00000182 RMS(Int)=  0.00001027
+ Iteration  4 RMS(Cart)=  0.00000107 RMS(Int)=  0.00001116
+ Iteration  5 RMS(Cart)=  0.00000063 RMS(Int)=  0.00001173
+ ClnCor:  largest displacement from symmetrization is 2.31D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90472   0.00069   0.00000   0.00594   0.00594   2.91067
+    R2        2.05065  -0.00029   0.00000  -0.00060  -0.00060   2.05005
+    R3        2.05130   0.00155   0.00000   0.00004   0.00004   2.05134
+    R4        2.04937  -0.00128   0.00000  -0.00123  -0.00123   2.04814
+    R5        2.05065  -0.00029   0.00000  -0.00060  -0.00060   2.05005
+    R6        2.05130   0.00155   0.00000   0.00004   0.00004   2.05134
+    R7        2.04937  -0.00128   0.00000  -0.00123  -0.00123   2.04814
+    A1        1.94908  -0.00011   0.00000   0.00529   0.00417   1.95325
+    A2        1.90671   0.00260   0.00000   0.02930   0.02889   1.93560
+    A3        1.98559  -0.00215   0.00000  -0.02698  -0.02738   1.95821
+    A4        1.79532   0.00442   0.00000   0.05468   0.05359   1.84891
+    A5        1.94344  -0.00353   0.00000  -0.04998  -0.05098   1.89246
+    A6        1.87187  -0.00040   0.00000  -0.00199  -0.00169   1.87018
+    A7        1.94908  -0.00011   0.00000   0.00529   0.00417   1.95325
+    A8        1.90671   0.00260   0.00000   0.02930   0.02889   1.93560
+    A9        1.98559  -0.00215   0.00000  -0.02698  -0.02738   1.95821
+   A10        1.79532   0.00442   0.00000   0.05468   0.05359   1.84891
+   A11        1.94344  -0.00353   0.00000  -0.04998  -0.05098   1.89246
+   A12        1.87187  -0.00040   0.00000  -0.00199  -0.00169   1.87018
+    D1       -2.26893  -0.00968   0.00000   0.00000   0.00000  -2.26893
+    D2       -0.29477  -0.00290   0.00000   0.08600   0.08636  -0.20841
+    D3        1.79611  -0.00296   0.00000   0.08653   0.08619   1.88229
+    D4       -0.29477  -0.00290   0.00000   0.08600   0.08636  -0.20841
+    D5        1.67940   0.00389   0.00000   0.17200   0.17272   1.85212
+    D6       -2.51291   0.00382   0.00000   0.17253   0.17255  -2.34037
+    D7        1.79611  -0.00296   0.00000   0.08653   0.08619   1.88229
+    D8       -2.51291   0.00382   0.00000   0.17253   0.17255  -2.34037
+    D9       -0.42204   0.00376   0.00000   0.17305   0.17237  -0.24966
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003195     0.000450     NO
+ RMS     Force            0.001434     0.000300     NO
+ Maximum Displacement     0.135483     0.001800     NO
+ RMS     Displacement     0.059711     0.001200     NO
+ Predicted change in Energy=-1.598584D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020129   -0.001102    0.009777
+      2          6           0       -1.520129    0.001102    0.009777
+      3          1           0        0.423679   -0.913847   -0.415571
+      4          1           0        0.408567    0.808863   -0.599679
+      5          1           0        0.429768    0.123257    1.005474
+      6          1           0       -1.923679    0.913847   -0.415571
+      7          1           0       -1.908567   -0.808863   -0.599679
+      8          1           0       -1.929768   -0.123257    1.005474
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540259   0.000000
+     3  H    1.084840   2.190078   0.000000
+     4  H    1.085525   2.178023   1.732586   0.000000
+     5  H    1.083827   2.192813   1.759259   1.745572   0.000000
+     6  H    2.190078   1.084840   2.974988   2.341855   2.860614
+     7  H    2.178023   1.085525   2.341855   2.825977   2.985494
+     8  H    2.192813   1.083827   2.860614   2.985494   2.372378
+                    6          7          8
+     6  H    0.000000
+     7  H    1.732586   0.000000
+     8  H    1.759259   1.745572   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770130    0.004345
+      2          6           0       -0.000000   -0.770130    0.004345
+      3          1           0        0.912167    1.174985   -0.421003
+      4          1           0       -0.810520    1.157408   -0.605111
+      5          1           0       -0.124945    1.179590    1.000042
+      6          1           0       -0.912167   -1.174985   -0.421003
+      7          1           0        0.810520   -1.157408   -0.605111
+      8          1           0        0.124945   -1.179590    1.000042
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2529448          19.7763426          19.7155636
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2248845813 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999995   -0.000000   -0.000000    0.003144 Ang=   0.36 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242732843     A.U. after    9 cycles
+            NFock=  9  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000099966    0.003747404   -0.004265372
+      2        6           0.000099966   -0.003747404   -0.004265372
+      3        1          -0.000638592   -0.001632429    0.003380273
+      4        1           0.000129219    0.000486392    0.000589490
+      5        1           0.000033106   -0.000713079    0.000295610
+      6        1           0.000638592    0.001632429    0.003380273
+      7        1          -0.000129219   -0.000486392    0.000589490
+      8        1          -0.000033106    0.000713079    0.000295610
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004265372 RMS     0.001998813
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003116144 RMS     0.001000261
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.62D-03 DEPred=-1.60D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.04D-01 DXNew= 1.9029D+00 1.2114D+00
+ Trust test= 1.01D+00 RLast= 4.04D-01 DXMaxT set to 1.21D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01344   0.05548   0.05790   0.05806   0.14714
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16045   0.16528
+     Eigenvalues ---    0.34772   0.41085   0.47410   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.477451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.56860050D-05 EMin= 1.34391363D-02
+ Quartic linear search produced a step of  0.22683.
+ Iteration  1 RMS(Cart)=  0.01394229 RMS(Int)=  0.00022772
+ Iteration  2 RMS(Cart)=  0.00015204 RMS(Int)=  0.00016486
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00016486
+ Iteration  1 RMS(Cart)=  0.00000343 RMS(Int)=  0.00000527
+ Iteration  2 RMS(Cart)=  0.00000202 RMS(Int)=  0.00000587
+ Iteration  3 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000668
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000727
+ ClnCor:  largest displacement from symmetrization is 6.82D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91067  -0.00058   0.00135  -0.00184  -0.00050   2.91017
+    R2        2.05005  -0.00019  -0.00014  -0.00031  -0.00044   2.04961
+    R3        2.05134   0.00008   0.00001  -0.00057  -0.00056   2.05079
+    R4        2.04814   0.00020  -0.00028   0.00115   0.00088   2.04901
+    R5        2.05005  -0.00019  -0.00014  -0.00031  -0.00044   2.04961
+    R6        2.05134   0.00008   0.00001  -0.00057  -0.00056   2.05079
+    R7        2.04814   0.00020  -0.00028   0.00115   0.00088   2.04901
+    A1        1.95325  -0.00093   0.00095  -0.00706  -0.00644   1.94681
+    A2        1.93560   0.00096   0.00655   0.00281   0.00928   1.94488
+    A3        1.95821  -0.00056  -0.00621   0.00110  -0.00526   1.95294
+    A4        1.84891   0.00147   0.01216   0.00103   0.01293   1.86184
+    A5        1.89246  -0.00077  -0.01156   0.00082  -0.01109   1.88137
+    A6        1.87018  -0.00006  -0.00038   0.00162   0.00132   1.87149
+    A7        1.95325  -0.00093   0.00095  -0.00706  -0.00644   1.94681
+    A8        1.93560   0.00096   0.00655   0.00281   0.00928   1.94488
+    A9        1.95821  -0.00056  -0.00621   0.00110  -0.00526   1.95294
+   A10        1.84891   0.00147   0.01216   0.00103   0.01293   1.86184
+   A11        1.89246  -0.00077  -0.01156   0.00082  -0.01109   1.88137
+   A12        1.87018  -0.00006  -0.00038   0.00162   0.00132   1.87149
+    D1       -2.26893  -0.00312   0.00000   0.00000   0.00001  -2.26892
+    D2       -0.20841  -0.00124   0.01959  -0.00142   0.01826  -0.19015
+    D3        1.88229  -0.00103   0.01955   0.00331   0.02276   1.90505
+    D4       -0.20841  -0.00124   0.01959  -0.00142   0.01826  -0.19015
+    D5        1.85212   0.00064   0.03918  -0.00285   0.03651   1.88863
+    D6       -2.34037   0.00085   0.03914   0.00189   0.04101  -2.29936
+    D7        1.88229  -0.00103   0.01955   0.00331   0.02276   1.90505
+    D8       -2.34037   0.00085   0.03914   0.00189   0.04101  -2.29936
+    D9       -0.24966   0.00106   0.03910   0.00663   0.04551  -0.20415
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000911     0.000450     NO
+ RMS     Force            0.000409     0.000300     NO
+ Maximum Displacement     0.030648     0.001800     NO
+ RMS     Displacement     0.013932     0.001200     NO
+ Predicted change in Energy=-6.919842D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019993    0.002965    0.004445
+      2          6           0       -1.519993   -0.002965    0.004445
+      3          1           0        0.421790   -0.909807   -0.421908
+      4          1           0        0.413401    0.822826   -0.587822
+      5          1           0        0.423941    0.107039    1.005284
+      6          1           0       -1.921790    0.909807   -0.421908
+      7          1           0       -1.913401   -0.822826   -0.587822
+      8          1           0       -1.923941   -0.107039    1.005284
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539997   0.000000
+     3  H    1.084606   2.185100   0.000000
+     4  H    1.085230   2.184198   1.740579   0.000000
+     5  H    1.084290   2.189214   1.752386   1.746554   0.000000
+     6  H    2.185100   1.084606   2.967046   2.342693   2.860729
+     7  H    2.184198   1.085230   2.342693   2.849943   2.977550
+     8  H    2.189214   1.084290   2.860729   2.977550   2.357622
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740579   0.000000
+     8  H    1.752386   1.746554   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769998    0.001976
+      2          6           0       -0.000000   -0.769998    0.001976
+      3          1           0        0.914312    1.168279   -0.424377
+      4          1           0       -0.818341    1.166560   -0.590292
+      5          1           0       -0.102518    1.174344    1.002815
+      6          1           0       -0.914312   -1.168279   -0.424377
+      7          1           0        0.818341   -1.166560   -0.590292
+      8          1           0        0.102518   -1.174344    1.002815
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1958371          19.7726725          19.7445479
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2307484987 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998    0.000000   -0.000000    0.001787 Ang=   0.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243392257     A.U. after    9 cycles
+            NFock=  9  Conv=0.11D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000028047    0.000986360   -0.001961183
+      2        6           0.000028047   -0.000986360   -0.001961183
+      3        1           0.000161991   -0.000857787    0.001819355
+      4        1          -0.000171097   -0.000056177    0.000072359
+      5        1           0.000033338    0.000022433    0.000069469
+      6        1          -0.000161991    0.000857787    0.001819355
+      7        1           0.000171097    0.000056177    0.000072359
+      8        1          -0.000033338   -0.000022433    0.000069469
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001961183 RMS     0.000862947
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001540419 RMS     0.000466422
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     6 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.59D-05 DEPred=-6.92D-05 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 9.68D-02 DXNew= 2.0373D+00 2.9036D-01
+ Trust test= 9.53D-01 RLast= 9.68D-02 DXMaxT set to 1.21D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01312   0.05632   0.05727   0.05835   0.14702
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16048   0.17420
+     Eigenvalues ---    0.34772   0.41085   0.47429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478381000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.94245624D-06.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98367    0.01633
+ Iteration  1 RMS(Cart)=  0.00077140 RMS(Int)=  0.00000088
+ Iteration  2 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000076
+ Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000044
+ ClnCor:  largest displacement from symmetrization is 4.90D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91017  -0.00000   0.00001  -0.00007  -0.00006   2.91011
+    R2        2.04961   0.00007   0.00001   0.00012   0.00013   2.04973
+    R3        2.05079  -0.00014   0.00001  -0.00028  -0.00027   2.05051
+    R4        2.04901   0.00008  -0.00001   0.00018   0.00016   2.04917
+    R5        2.04961   0.00007   0.00001   0.00012   0.00013   2.04973
+    R6        2.05079  -0.00014   0.00001  -0.00028  -0.00027   2.05051
+    R7        2.04901   0.00008  -0.00001   0.00018   0.00016   2.04917
+    A1        1.94681   0.00025   0.00011   0.00152   0.00163   1.94843
+    A2        1.94488   0.00005  -0.00015  -0.00131  -0.00147   1.94341
+    A3        1.95294  -0.00028   0.00009  -0.00020  -0.00012   1.95283
+    A4        1.86184   0.00053  -0.00021   0.00044   0.00023   1.86208
+    A5        1.88137  -0.00060   0.00018  -0.00033  -0.00015   1.88122
+    A6        1.87149   0.00006  -0.00002  -0.00012  -0.00014   1.87135
+    A7        1.94681   0.00025   0.00011   0.00152   0.00163   1.94843
+    A8        1.94488   0.00005  -0.00015  -0.00131  -0.00147   1.94341
+    A9        1.95294  -0.00028   0.00009  -0.00020  -0.00012   1.95283
+   A10        1.86184   0.00053  -0.00021   0.00044   0.00023   1.86208
+   A11        1.88137  -0.00060   0.00018  -0.00033  -0.00015   1.88122
+   A12        1.87149   0.00006  -0.00002  -0.00012  -0.00014   1.87135
+    D1       -2.26892  -0.00154  -0.00000   0.00000  -0.00000  -2.26893
+    D2       -0.19015  -0.00067  -0.00030   0.00069   0.00039  -0.18975
+    D3        1.90505  -0.00074  -0.00037  -0.00051  -0.00088   1.90418
+    D4       -0.19015  -0.00067  -0.00030   0.00069   0.00039  -0.18975
+    D5        1.88863   0.00021  -0.00060   0.00139   0.00079   1.88942
+    D6       -2.29936   0.00013  -0.00067   0.00019  -0.00048  -2.29984
+    D7        1.90505  -0.00074  -0.00037  -0.00051  -0.00088   1.90418
+    D8       -2.29936   0.00013  -0.00067   0.00019  -0.00048  -2.29984
+    D9       -0.20415   0.00006  -0.00074  -0.00101  -0.00175  -0.20590
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000250     0.000450     YES
+ RMS     Force            0.000111     0.000300     YES
+ Maximum Displacement     0.001686     0.001800     YES
+ RMS     Displacement     0.000771     0.001200     YES
+ Predicted change in Energy=-9.801558D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0846         -DE/DX =    0.0001              !
+ ! R3    R(1,4)                  1.0852         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0846         -DE/DX =    0.0001              !
+ ! R6    R(2,7)                  1.0852         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.5438         -DE/DX =    0.0002              !
+ ! A2    A(2,1,4)              111.4333         -DE/DX =    0.0001              !
+ ! A3    A(2,1,5)              111.8954         -DE/DX =   -0.0003              !
+ ! A4    A(3,1,4)              106.6758         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              107.7946         -DE/DX =   -0.0006              !
+ ! A6    A(4,1,5)              107.2286         -DE/DX =    0.0001              !
+ ! A7    A(1,2,6)              111.5438         -DE/DX =    0.0002              !
+ ! A8    A(1,2,7)              111.4333         -DE/DX =    0.0001              !
+ ! A9    A(1,2,8)              111.8954         -DE/DX =   -0.0003              !
+ ! A10   A(6,2,7)              106.6758         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              107.7946         -DE/DX =   -0.0006              !
+ ! A12   A(7,2,8)              107.2286         -DE/DX =    0.0001              !
+ ! D1    D(3,1,2,6)           -129.9998         -DE/DX =   -0.0015              !
+ ! D2    D(3,1,2,7)            -10.8947         -DE/DX =   -0.0007              !
+ ! D3    D(3,1,2,8)            109.1516         -DE/DX =   -0.0007              !
+ ! D4    D(4,1,2,6)            -10.8947         -DE/DX =   -0.0007              !
+ ! D5    D(4,1,2,7)            108.2104         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)           -131.7434         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)            109.1516         -DE/DX =   -0.0007              !
+ ! D8    D(5,1,2,7)           -131.7434         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)            -11.6971         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01646738 RMS(Int)=  0.02528653
+ Iteration  2 RMS(Cart)=  0.00044675 RMS(Int)=  0.02528271
+ Iteration  3 RMS(Cart)=  0.00001266 RMS(Int)=  0.02528271
+ Iteration  4 RMS(Cart)=  0.00000028 RMS(Int)=  0.02528271
+ Iteration  1 RMS(Cart)=  0.00963177 RMS(Int)=  0.01484872
+ Iteration  2 RMS(Cart)=  0.00564379 RMS(Int)=  0.01654757
+ Iteration  3 RMS(Cart)=  0.00330830 RMS(Int)=  0.01884037
+ Iteration  4 RMS(Cart)=  0.00193961 RMS(Int)=  0.02048770
+ Iteration  5 RMS(Cart)=  0.00113726 RMS(Int)=  0.02153292
+ Iteration  6 RMS(Cart)=  0.00066685 RMS(Int)=  0.02216897
+ Iteration  7 RMS(Cart)=  0.00039102 RMS(Int)=  0.02254919
+ Iteration  8 RMS(Cart)=  0.00022929 RMS(Int)=  0.02277450
+ Iteration  9 RMS(Cart)=  0.00013445 RMS(Int)=  0.02290740
+ Iteration 10 RMS(Cart)=  0.00007884 RMS(Int)=  0.02298560
+ Iteration 11 RMS(Cart)=  0.00004623 RMS(Int)=  0.02303155
+ Iteration 12 RMS(Cart)=  0.00002711 RMS(Int)=  0.02305852
+ Iteration 13 RMS(Cart)=  0.00001590 RMS(Int)=  0.02307435
+ Iteration 14 RMS(Cart)=  0.00000932 RMS(Int)=  0.02308363
+ Iteration 15 RMS(Cart)=  0.00000547 RMS(Int)=  0.02308908
+ Iteration 16 RMS(Cart)=  0.00000321 RMS(Int)=  0.02309227
+ Iteration 17 RMS(Cart)=  0.00000188 RMS(Int)=  0.02309414
+ Iteration 18 RMS(Cart)=  0.00000110 RMS(Int)=  0.02309524
+ Iteration 19 RMS(Cart)=  0.00000065 RMS(Int)=  0.02309589
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019940   -0.008646    0.030537
+      2          6           0       -1.519940    0.008646    0.030537
+      3          1           0        0.411851   -0.885938   -0.473393
+      4          1           0        0.392307    0.811430   -0.574673
+      5          1           0        0.456353    0.097993    1.017530
+      6          1           0       -1.911851    0.885938   -0.473393
+      7          1           0       -1.892307   -0.811430   -0.574673
+      8          1           0       -1.956353   -0.097993    1.017530
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539978   0.000000
+     3  H    1.084979   2.187703   0.000000
+     4  H    1.085109   2.160423   1.700499   0.000000
+     5  H    1.084428   2.210854   1.786883   1.745911   0.000000
+     6  H    2.187703   1.084979   2.922180   2.307586   2.907249
+     7  H    2.160423   1.085109   2.307586   2.802344   2.979658
+     8  H    2.210854   1.084428   2.907249   2.979658   2.420654
+                    6          7          8
+     6  H    0.000000
+     7  H    1.700499   0.000000
+     8  H    1.786883   1.745911   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.769989    0.013572
+      2          6           0       -0.000000   -0.769989    0.013572
+      3          1           0        0.872836    1.171726   -0.490358
+      4          1           0       -0.824206    1.133123   -0.591638
+      5          1           0       -0.111533    1.205177    1.000565
+      6          1           0       -0.872836   -1.171726   -0.490358
+      7          1           0        0.824206   -1.133123   -0.591638
+      8          1           0        0.111533   -1.205177    1.000565
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2931412          19.8638383          19.6459437
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2325859417 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.19D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999987   -0.000000   -0.000000   -0.005096 Ang=  -0.58 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2221827924     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000314442    0.008957749   -0.011006982
+      2        6          -0.000314442   -0.008957749   -0.011006982
+      3        1          -0.000285641   -0.004786458    0.008763501
+      4        1           0.001016284    0.003770947    0.002946891
+      5        1          -0.000594348   -0.003835210   -0.000703410
+      6        1           0.000285641    0.004786458    0.008763501
+      7        1          -0.001016284   -0.003770947    0.002946891
+      8        1           0.000594348    0.003835210   -0.000703410
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011006982 RMS     0.005328996
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008652121 RMS     0.002925557
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01321   0.05279   0.05842   0.06022   0.14713
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16049   0.17390
+     Eigenvalues ---    0.34760   0.41085   0.47429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478381000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.94925194D-03 EMin= 1.32112892D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06222553 RMS(Int)=  0.00315680
+ Iteration  2 RMS(Cart)=  0.00290782 RMS(Int)=  0.00062677
+ Iteration  3 RMS(Cart)=  0.00000406 RMS(Int)=  0.00062676
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062676
+ Iteration  1 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000009
+ ClnCor:  largest displacement from symmetrization is 2.13D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91014   0.00040   0.00000   0.00368   0.00368   2.91381
+    R2        2.05031  -0.00030   0.00000  -0.00049  -0.00049   2.04983
+    R3        2.05056   0.00156   0.00000  -0.00102  -0.00102   2.04954
+    R4        2.04927  -0.00126   0.00000   0.00004   0.00004   2.04931
+    R5        2.05031  -0.00030   0.00000  -0.00049  -0.00049   2.04983
+    R6        2.05056   0.00156   0.00000  -0.00102  -0.00102   2.04954
+    R7        2.04927  -0.00126   0.00000   0.00004   0.00004   2.04931
+    A1        1.95010  -0.00030   0.00000   0.00415   0.00292   1.95301
+    A2        1.91203   0.00269   0.00000   0.02960   0.02917   1.94121
+    A3        1.98374  -0.00216   0.00000  -0.02844  -0.02891   1.95483
+    A4        1.80091   0.00399   0.00000   0.05787   0.05675   1.85765
+    A5        1.93572  -0.00306   0.00000  -0.05238  -0.05353   1.88219
+    A6        1.87047  -0.00043   0.00000  -0.00081  -0.00048   1.86999
+    A7        1.95010  -0.00030   0.00000   0.00415   0.00292   1.95301
+    A8        1.91203   0.00269   0.00000   0.02960   0.02917   1.94121
+    A9        1.98374  -0.00216   0.00000  -0.02844  -0.02891   1.95483
+   A10        1.80091   0.00399   0.00000   0.05787   0.05675   1.85765
+   A11        1.93572  -0.00306   0.00000  -0.05238  -0.05353   1.88219
+   A12        1.87047  -0.00043   0.00000  -0.00081  -0.00048   1.86999
+    D1       -2.09440  -0.00865   0.00000   0.00000   0.00000  -2.09440
+    D2       -0.10978  -0.00239   0.00000   0.09014   0.09052  -0.01926
+    D3        1.98187  -0.00245   0.00000   0.09130   0.09092   2.07279
+    D4       -0.10978  -0.00239   0.00000   0.09014   0.09052  -0.01926
+    D5        1.87485   0.00388   0.00000   0.18028   0.18104   2.05589
+    D6       -2.31670   0.00381   0.00000   0.18144   0.18144  -2.13526
+    D7        1.98187  -0.00245   0.00000   0.09130   0.09092   2.07279
+    D8       -2.31670   0.00381   0.00000   0.18144   0.18144  -2.13526
+    D9       -0.22505   0.00375   0.00000   0.18260   0.18183  -0.04322
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003233     0.000450     NO
+ RMS     Force            0.001474     0.000300     NO
+ Maximum Displacement     0.140926     0.001800     NO
+ RMS     Displacement     0.062122     0.001200     NO
+ Predicted change in Energy=-1.746953D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020961    0.001109    0.005068
+      2          6           0       -1.520961   -0.001109    0.005068
+      3          1           0        0.426792   -0.869917   -0.498156
+      4          1           0        0.412327    0.867341   -0.517203
+      5          1           0        0.427237    0.023418    1.010291
+      6          1           0       -1.926792    0.869917   -0.498156
+      7          1           0       -1.912327   -0.867341   -0.517203
+      8          1           0       -1.927237   -0.023418    1.010291
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541924   0.000000
+     3  H    1.084721   2.191302   0.000000
+     4  H    1.084569   2.182791   1.737422   0.000000
+     5  H    1.084449   2.192385   1.753128   1.745183   0.000000
+     6  H    2.191302   1.084721   2.926839   2.339198   2.921203
+     7  H    2.182791   1.084569   2.339198   2.900540   2.932618
+     8  H    2.192385   1.084449   2.921203   2.932618   2.354940
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737422   0.000000
+     8  H    1.753128   1.745183   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770962    0.002252
+      2          6           0       -0.000000   -0.770962    0.002252
+      3          1           0        0.871609    1.175539   -0.500971
+      4          1           0       -0.865667    1.163574   -0.520018
+      5          1           0       -0.021724    1.177270    1.007475
+      6          1           0       -0.871609   -1.175539   -0.500971
+      7          1           0        0.865667   -1.163574   -0.520018
+      8          1           0        0.021724   -1.177270    1.007475
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3138897          19.7290791          19.6874093
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2060733959 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999991    0.000000   -0.000000    0.004287 Ang=   0.49 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239293420     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000276462    0.002459486   -0.001956079
+      2        6           0.000276462   -0.002459486   -0.001956079
+      3        1          -0.000563349   -0.000978530    0.001522473
+      4        1           0.000267978    0.000710248    0.000491311
+      5        1          -0.000152117   -0.000723350   -0.000057705
+      6        1           0.000563349    0.000978530    0.001522473
+      7        1          -0.000267978   -0.000710248    0.000491311
+      8        1           0.000152117    0.000723350   -0.000057705
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002459486 RMS     0.001114746
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001609326 RMS     0.000624362
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.75D-03 DEPred=-1.75D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 4.24D-01 DXNew= 2.0373D+00 1.2734D+00
+ Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 1.27D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01320   0.05593   0.05736   0.05863   0.14706
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16045   0.17357
+     Eigenvalues ---    0.34831   0.41087   0.47329   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478011000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.68751183D-05 EMin= 1.31961249D-02
+ Quartic linear search produced a step of  0.22482.
+ Iteration  1 RMS(Cart)=  0.01406571 RMS(Int)=  0.00023774
+ Iteration  2 RMS(Cart)=  0.00015450 RMS(Int)=  0.00017701
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00017701
+ Iteration  1 RMS(Cart)=  0.00000410 RMS(Int)=  0.00000639
+ Iteration  2 RMS(Cart)=  0.00000241 RMS(Int)=  0.00000712
+ Iteration  3 RMS(Cart)=  0.00000142 RMS(Int)=  0.00000811
+ Iteration  4 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000882
+ ClnCor:  largest displacement from symmetrization is 5.57D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91381  -0.00072   0.00083  -0.00224  -0.00142   2.91240
+    R2        2.04983  -0.00013  -0.00011  -0.00011  -0.00022   2.04961
+    R3        2.04954   0.00043  -0.00023   0.00036   0.00013   2.04967
+    R4        2.04931  -0.00013   0.00001   0.00031   0.00032   2.04963
+    R5        2.04983  -0.00013  -0.00011  -0.00011  -0.00022   2.04961
+    R6        2.04954   0.00043  -0.00023   0.00036   0.00013   2.04967
+    R7        2.04931  -0.00013   0.00001   0.00031   0.00032   2.04963
+    A1        1.95301  -0.00081   0.00066  -0.00544  -0.00513   1.94788
+    A2        1.94121   0.00071   0.00656   0.00213   0.00859   1.94980
+    A3        1.95483  -0.00041  -0.00650   0.00049  -0.00616   1.94867
+    A4        1.85765   0.00091   0.01276   0.00065   0.01314   1.87079
+    A5        1.88219  -0.00028  -0.01204   0.00113  -0.01128   1.87091
+    A6        1.86999  -0.00005  -0.00011   0.00129   0.00127   1.87125
+    A7        1.95301  -0.00081   0.00066  -0.00544  -0.00513   1.94788
+    A8        1.94121   0.00071   0.00656   0.00213   0.00859   1.94980
+    A9        1.95483  -0.00041  -0.00650   0.00049  -0.00616   1.94867
+   A10        1.85765   0.00091   0.01276   0.00065   0.01314   1.87079
+   A11        1.88219  -0.00028  -0.01204   0.00113  -0.01128   1.87091
+   A12        1.86999  -0.00005  -0.00011   0.00129   0.00127   1.87125
+    D1       -2.09440  -0.00161   0.00000   0.00000   0.00001  -2.09439
+    D2       -0.01926  -0.00052   0.02035  -0.00136   0.01909  -0.00016
+    D3        2.07279  -0.00037   0.02044   0.00208   0.02241   2.09520
+    D4       -0.01926  -0.00052   0.02035  -0.00136   0.01909  -0.00016
+    D5        2.05589   0.00056   0.04070  -0.00272   0.03818   2.09407
+    D6       -2.13526   0.00071   0.04079   0.00073   0.04150  -2.09376
+    D7        2.07279  -0.00037   0.02044   0.00208   0.02241   2.09520
+    D8       -2.13526   0.00071   0.04079   0.00073   0.04150  -2.09376
+    D9       -0.04322   0.00086   0.04088   0.00417   0.04482   0.00160
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000810     0.000450     NO
+ RMS     Force            0.000415     0.000300     NO
+ Maximum Displacement     0.031084     0.001800     NO
+ RMS     Displacement     0.014058     0.001200     NO
+ Predicted change in Energy=-6.948047D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020570    0.005118    0.000021
+      2          6           0       -1.520570   -0.005118    0.000021
+      3          1           0        0.425728   -0.865512   -0.504183
+      4          1           0        0.416076    0.880343   -0.503955
+      5          1           0        0.420733    0.006969    1.008118
+      6          1           0       -1.925728    0.865512   -0.504183
+      7          1           0       -1.916076   -0.880343   -0.503955
+      8          1           0       -1.920733   -0.006969    1.008118
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541174   0.000000
+     3  H    1.084606   2.186910   0.000000
+     4  H    1.084636   2.188294   1.745882   0.000000
+     5  H    1.084617   2.187478   1.745939   1.746187   0.000000
+     6  H    2.186910   1.084606   2.919894   2.341851   2.920621
+     7  H    2.188294   1.084636   2.341851   2.922149   2.921363
+     8  H    2.187478   1.084617   2.920621   2.921363   2.341506
+                    6          7          8
+     6  H    0.000000
+     7  H    1.745882   0.000000
+     8  H    1.745939   1.746187   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770587    0.000009
+      2          6           0       -0.000000   -0.770587    0.000009
+      3          1           0        0.873301    1.169953   -0.504195
+      4          1           0       -0.872579    1.171898   -0.503966
+      5          1           0        0.000806    1.170753    1.008106
+      6          1           0       -0.873301   -1.169953   -0.504195
+      7          1           0        0.872579   -1.171898   -0.503966
+      8          1           0       -0.000806   -1.170753    1.008106
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2455746          19.7311796          19.7305227
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2169485413 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999998   -0.000000    0.000000    0.001761 Ang=   0.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239963440     A.U. after    9 cycles
+            NFock=  9  Conv=0.11D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000070025   -0.000286662   -0.000021422
+      2        6           0.000070025    0.000286662   -0.000021422
+      3        1           0.000097819   -0.000003410    0.000003058
+      4        1          -0.000093332    0.000025692    0.000022883
+      5        1           0.000023928    0.000023853   -0.000004519
+      6        1          -0.000097819    0.000003410    0.000003058
+      7        1           0.000093332   -0.000025692    0.000022883
+      8        1          -0.000023928   -0.000023853   -0.000004519
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000286662 RMS     0.000094949
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000166536 RMS     0.000069599
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     7 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.70D-05 DEPred=-6.95D-05 R= 9.64D-01
+ TightC=F SS=  1.41D+00  RLast= 9.76D-02 DXNew= 2.1416D+00 2.9280D-01
+ Trust test= 9.64D-01 RLast= 9.76D-02 DXMaxT set to 1.27D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01321   0.05668   0.05680   0.05870   0.14698
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16063   0.17883
+     Eigenvalues ---    0.34789   0.41087   0.47335   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.01992845D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98403    0.01597
+ Iteration  1 RMS(Cart)=  0.00052067 RMS(Int)=  0.00000063
+ Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000059
+ Iteration  1 RMS(Cart)=  0.00000045 RMS(Int)=  0.00000070
+ ClnCor:  largest displacement from symmetrization is 2.00D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91240  -0.00004   0.00002  -0.00021  -0.00019   2.91221
+    R2        2.04961   0.00004   0.00000   0.00007   0.00007   2.04968
+    R3        2.04967  -0.00002  -0.00000  -0.00002  -0.00002   2.04964
+    R4        2.04963   0.00000  -0.00001   0.00002   0.00001   2.04964
+    R5        2.04961   0.00004   0.00000   0.00007   0.00007   2.04968
+    R6        2.04967  -0.00002  -0.00000  -0.00002  -0.00002   2.04964
+    R7        2.04963   0.00000  -0.00001   0.00002   0.00001   2.04964
+    A1        1.94788   0.00016   0.00008   0.00095   0.00104   1.94892
+    A2        1.94980  -0.00017  -0.00014  -0.00092  -0.00106   1.94874
+    A3        1.94867   0.00003   0.00010   0.00005   0.00015   1.94882
+    A4        1.87079   0.00001  -0.00021   0.00038   0.00017   1.87096
+    A5        1.87091  -0.00006   0.00018  -0.00022  -0.00004   1.87087
+    A6        1.87125   0.00002  -0.00002  -0.00025  -0.00027   1.87099
+    A7        1.94788   0.00016   0.00008   0.00095   0.00104   1.94892
+    A8        1.94980  -0.00017  -0.00014  -0.00092  -0.00106   1.94874
+    A9        1.94867   0.00003   0.00010   0.00005   0.00015   1.94882
+   A10        1.87079   0.00001  -0.00021   0.00038   0.00017   1.87096
+   A11        1.87091  -0.00006   0.00018  -0.00022  -0.00004   1.87087
+   A12        1.87125   0.00002  -0.00002  -0.00025  -0.00027   1.87099
+    D1       -2.09439   0.00003  -0.00000   0.00000  -0.00000  -2.09439
+    D2       -0.00016   0.00004  -0.00031   0.00051   0.00020   0.00004
+    D3        2.09520  -0.00002  -0.00036  -0.00041  -0.00077   2.09443
+    D4       -0.00016   0.00004  -0.00031   0.00051   0.00020   0.00004
+    D5        2.09407   0.00005  -0.00061   0.00101   0.00040   2.09447
+    D6       -2.09376  -0.00001  -0.00066   0.00010  -0.00056  -2.09432
+    D7        2.09520  -0.00002  -0.00036  -0.00041  -0.00077   2.09443
+    D8       -2.09376  -0.00001  -0.00066   0.00010  -0.00056  -2.09432
+    D9        0.00160  -0.00008  -0.00072  -0.00082  -0.00153   0.00007
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000161     0.000450     YES
+ RMS     Force            0.000070     0.000300     YES
+ Maximum Displacement     0.001141     0.001800     YES
+ RMS     Displacement     0.000521     0.001200     YES
+ Predicted change in Energy=-4.509615D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5412         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0846         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0846         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0846         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0846         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6054         -DE/DX =    0.0002              !
+ ! A2    A(2,1,4)              111.7153         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              111.6507         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.1886         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.1951         -DE/DX =   -0.0001              !
+ ! A6    A(4,1,5)              107.215          -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6054         -DE/DX =    0.0002              !
+ ! A8    A(1,2,7)              111.7153         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              111.6507         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.1886         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.1951         -DE/DX =   -0.0001              !
+ ! A12   A(7,2,8)              107.215          -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -119.9997         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)             -0.0093         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)            120.046          -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)             -0.0093         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)            119.9811         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)           -119.9636         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)            120.046          -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)           -119.9636         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)              0.0917         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01622221 RMS(Int)=  0.02528519
+ Iteration  2 RMS(Cart)=  0.00046194 RMS(Int)=  0.02528133
+ Iteration  3 RMS(Cart)=  0.00001261 RMS(Int)=  0.02528133
+ Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.02528133
+ Iteration  1 RMS(Cart)=  0.00947792 RMS(Int)=  0.01484858
+ Iteration  2 RMS(Cart)=  0.00555084 RMS(Int)=  0.01654752
+ Iteration  3 RMS(Cart)=  0.00325332 RMS(Int)=  0.01884060
+ Iteration  4 RMS(Cart)=  0.00190747 RMS(Int)=  0.02048850
+ Iteration  5 RMS(Cart)=  0.00111860 RMS(Int)=  0.02153438
+ Iteration  6 RMS(Cart)=  0.00065606 RMS(Int)=  0.02217103
+ Iteration  7 RMS(Cart)=  0.00038480 RMS(Int)=  0.02255172
+ Iteration  8 RMS(Cart)=  0.00022571 RMS(Int)=  0.02277739
+ Iteration  9 RMS(Cart)=  0.00013239 RMS(Int)=  0.02291055
+ Iteration 10 RMS(Cart)=  0.00007766 RMS(Int)=  0.02298892
+ Iteration 11 RMS(Cart)=  0.00004555 RMS(Int)=  0.02303499
+ Iteration 12 RMS(Cart)=  0.00002672 RMS(Int)=  0.02306204
+ Iteration 13 RMS(Cart)=  0.00001567 RMS(Int)=  0.02307792
+ Iteration 14 RMS(Cart)=  0.00000919 RMS(Int)=  0.02308724
+ Iteration 15 RMS(Cart)=  0.00000539 RMS(Int)=  0.02309270
+ Iteration 16 RMS(Cart)=  0.00000316 RMS(Int)=  0.02309591
+ Iteration 17 RMS(Cart)=  0.00000186 RMS(Int)=  0.02309779
+ Iteration 18 RMS(Cart)=  0.00000109 RMS(Int)=  0.02309889
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02309954
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020504   -0.008155    0.024899
+      2          6           0       -1.520504    0.008155    0.024899
+      3          1           0        0.413587   -0.837893   -0.553141
+      4          1           0        0.398238    0.867513   -0.491798
+      5          1           0        0.451995   -0.003492    1.020039
+      6          1           0       -1.913587    0.837893   -0.553141
+      7          1           0       -1.898238   -0.867513   -0.491798
+      8          1           0       -1.951995    0.003492    1.020039
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541095   0.000000
+     3  H    1.084947   2.188753   0.000000
+     4  H    1.084644   2.164958   1.706578   0.000000
+     5  H    1.084670   2.209342   1.781179   1.745620   0.000000
+     6  H    2.188753   1.084947   2.867752   2.312829   2.962905
+     7  H    2.164958   1.084644   2.312829   2.878214   2.925027
+     8  H    2.209342   1.084670   2.962905   2.925027   2.404001
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706578   0.000000
+     8  H    1.781179   1.745620   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770547    0.011066
+      2          6           0       -0.000000   -0.770547    0.011066
+      3          1           0        0.825531    1.172390   -0.566974
+      4          1           0       -0.879617    1.138992   -0.505631
+      5          1           0       -0.009229    1.201965    1.006206
+      6          1           0       -0.825531   -1.172390   -0.566974
+      7          1           0        0.879617   -1.138992   -0.505631
+      8          1           0        0.009229   -1.201965    1.006206
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3178006          19.8337926          19.6232374
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2179129064 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.21D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999983   -0.000000   -0.000000   -0.005824 Ang=  -0.67 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2224918846     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000111089    0.009236080   -0.008827818
+      2        6          -0.000111089   -0.009236080   -0.008827818
+      3        1          -0.000475289   -0.004420781    0.006602756
+      4        1           0.001143966    0.003472625    0.003303802
+      5        1          -0.000746325   -0.003799954   -0.001078740
+      6        1           0.000475289    0.004420781    0.006602756
+      7        1          -0.001143966   -0.003472625    0.003303802
+      8        1           0.000746325    0.003799954   -0.001078740
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009236080 RMS     0.004717491
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007132857 RMS     0.002573433
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01325   0.05330   0.05879   0.05973   0.14717
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16065   0.17857
+     Eigenvalues ---    0.34789   0.41087   0.47335   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.02385348D-03 EMin= 1.32459670D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06219402 RMS(Int)=  0.00316235
+ Iteration  2 RMS(Cart)=  0.00295223 RMS(Int)=  0.00063859
+ Iteration  3 RMS(Cart)=  0.00000475 RMS(Int)=  0.00063858
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063858
+ Iteration  1 RMS(Cart)=  0.00000859 RMS(Int)=  0.00001361
+ Iteration  2 RMS(Cart)=  0.00000505 RMS(Int)=  0.00001517
+ Iteration  3 RMS(Cart)=  0.00000296 RMS(Int)=  0.00001727
+ Iteration  4 RMS(Cart)=  0.00000174 RMS(Int)=  0.00001879
+ Iteration  5 RMS(Cart)=  0.00000102 RMS(Int)=  0.00001975
+ Iteration  6 RMS(Cart)=  0.00000060 RMS(Int)=  0.00002033
+ ClnCor:  largest displacement from symmetrization is 1.73D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91225  -0.00001   0.00000   0.00019   0.00019   2.91243
+    R2        2.05025  -0.00031   0.00000  -0.00035  -0.00035   2.04990
+    R3        2.04968   0.00163   0.00000  -0.00008  -0.00008   2.04960
+    R4        2.04973  -0.00130   0.00000  -0.00022  -0.00022   2.04951
+    R5        2.05025  -0.00031   0.00000  -0.00035  -0.00035   2.04990
+    R6        2.04968   0.00163   0.00000  -0.00008  -0.00008   2.04960
+    R7        2.04973  -0.00130   0.00000  -0.00022  -0.00022   2.04951
+    A1        1.95021  -0.00055   0.00000   0.00132   0.00007   1.95029
+    A2        1.91739   0.00266   0.00000   0.02978   0.02940   1.94679
+    A3        1.97985  -0.00208   0.00000  -0.02870  -0.02922   1.95063
+    A4        1.81053   0.00340   0.00000   0.05854   0.05751   1.86804
+    A5        1.92620  -0.00244   0.00000  -0.05233  -0.05361   1.87258
+    A6        1.87030  -0.00042   0.00000   0.00025   0.00058   1.87087
+    A7        1.95021  -0.00055   0.00000   0.00132   0.00007   1.95029
+    A8        1.91739   0.00266   0.00000   0.02978   0.02940   1.94679
+    A9        1.97985  -0.00208   0.00000  -0.02870  -0.02922   1.95063
+   A10        1.81053   0.00340   0.00000   0.05854   0.05751   1.86804
+   A11        1.92620  -0.00244   0.00000  -0.05233  -0.05361   1.87258
+   A12        1.87030  -0.00042   0.00000   0.00025   0.00058   1.87087
+    D1       -1.91987  -0.00713   0.00000   0.00000   0.00001  -1.91986
+    D2        0.07975  -0.00169   0.00000   0.09032   0.09069   0.17044
+    D3        2.17239  -0.00173   0.00000   0.09260   0.09220   2.26458
+    D4        0.07975  -0.00169   0.00000   0.09032   0.09069   0.17044
+    D5        2.07937   0.00376   0.00000   0.18063   0.18137   2.26074
+    D6       -2.11118   0.00372   0.00000   0.18292   0.18288  -1.92831
+    D7        2.17239  -0.00173   0.00000   0.09260   0.09220   2.26458
+    D8       -2.11118   0.00372   0.00000   0.18292   0.18288  -1.92831
+    D9       -0.01855   0.00368   0.00000   0.18520   0.18438   0.16583
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003204     0.000450     NO
+ RMS     Force            0.001520     0.000300     NO
+ Maximum Displacement     0.138909     0.001800     NO
+ RMS     Displacement     0.062096     0.001200     NO
+ Predicted change in Energy=-1.793099D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020585    0.004220    0.001056
+      2          6           0       -1.520585   -0.004220    0.001056
+      3          1           0        0.426944   -0.818929   -0.576871
+      4          1           0        0.413840    0.918950   -0.429038
+      5          1           0        0.423149   -0.077000    1.004853
+      6          1           0       -1.926944    0.818929   -0.576871
+      7          1           0       -1.913840   -0.918950   -0.429038
+      8          1           0       -1.923149    0.077000    1.004853
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541193   0.000000
+     3  H    1.084760   2.188749   0.000000
+     4  H    1.084602   2.186143   1.744205   0.000000
+     5  H    1.084556   2.188836   1.747090   1.745865   0.000000
+     6  H    2.188749   1.084760   2.867642   2.347579   2.971107
+     7  H    2.186143   1.084602   2.347579   2.965800   2.868177
+     8  H    2.188836   1.084556   2.971107   2.868177   2.351346
+                    6          7          8
+     6  H    0.000000
+     7  H    1.744205   0.000000
+     8  H    1.747090   1.745865   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770596    0.000469
+      2          6           0       -0.000000   -0.770596    0.000469
+      3          1           0        0.825363    1.172442   -0.577458
+      4          1           0       -0.912563    1.168855   -0.429625
+      5          1           0        0.083423    1.172710    1.004266
+      6          1           0       -0.825363   -1.172442   -0.577458
+      7          1           0        0.912563   -1.168855   -0.429625
+      8          1           0       -0.083423   -1.172710    1.004266
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2720899          19.7306097          19.7218655
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2145403040 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999985   -0.000000    0.000000    0.005435 Ang=   0.62 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242797050     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000308067    0.000616830   -0.000451637
+      2        6           0.000308067   -0.000616830   -0.000451637
+      3        1          -0.000322917    0.000091094   -0.000254764
+      4        1           0.000028807    0.000472940    0.000642838
+      5        1          -0.000172407   -0.000707553    0.000063564
+      6        1           0.000322917   -0.000091094   -0.000254764
+      7        1          -0.000028807   -0.000472940    0.000642838
+      8        1           0.000172407    0.000707553    0.000063564
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000707553 RMS     0.000411195
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000771981 RMS     0.000324411
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.79D-03 DEPred=-1.79D-03 R= 9.97D-01
+ TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 2.1416D+00 1.2835D+00
+ Trust test= 9.97D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01340   0.05653   0.05687   0.05881   0.14704
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16054   0.17818
+     Eigenvalues ---    0.34817   0.41088   0.47313   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478191000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.68104890D-06 EMin= 1.33969903D-02
+ Quartic linear search produced a step of  0.21350.
+ Iteration  1 RMS(Cart)=  0.01334594 RMS(Int)=  0.00022085
+ Iteration  2 RMS(Cart)=  0.00013674 RMS(Int)=  0.00016753
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016753
+ Iteration  1 RMS(Cart)=  0.00000438 RMS(Int)=  0.00000694
+ Iteration  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00000774
+ Iteration  3 RMS(Cart)=  0.00000151 RMS(Int)=  0.00000881
+ Iteration  4 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000958
+ ClnCor:  largest displacement from symmetrization is 6.64D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91243  -0.00077   0.00004  -0.00220  -0.00216   2.91028
+    R2        2.04990  -0.00005  -0.00008   0.00005  -0.00002   2.04988
+    R3        2.04960   0.00015  -0.00002  -0.00032  -0.00034   2.04926
+    R4        2.04951   0.00005  -0.00005   0.00074   0.00070   2.05021
+    R5        2.04990  -0.00005  -0.00008   0.00005  -0.00002   2.04988
+    R6        2.04960   0.00015  -0.00002  -0.00032  -0.00034   2.04926
+    R7        2.04951   0.00005  -0.00005   0.00074   0.00070   2.05021
+    A1        1.95029  -0.00041   0.00002  -0.00184  -0.00215   1.94814
+    A2        1.94679   0.00016   0.00628  -0.00024   0.00595   1.95273
+    A3        1.95063  -0.00029  -0.00624  -0.00077  -0.00715   1.94347
+    A4        1.86804   0.00031   0.01228   0.00088   0.01291   1.88095
+    A5        1.87258   0.00017  -0.01145   0.00091  -0.01089   1.86169
+    A6        1.87087   0.00009   0.00012   0.00128   0.00149   1.87236
+    A7        1.95029  -0.00041   0.00002  -0.00184  -0.00215   1.94814
+    A8        1.94679   0.00016   0.00628  -0.00024   0.00595   1.95273
+    A9        1.95063  -0.00029  -0.00624  -0.00077  -0.00715   1.94347
+   A10        1.86804   0.00031   0.01228   0.00088   0.01291   1.88095
+   A11        1.87258   0.00017  -0.01145   0.00091  -0.01089   1.86169
+   A12        1.87087   0.00009   0.00012   0.00128   0.00149   1.87236
+    D1       -1.91986   0.00004   0.00000   0.00000   0.00000  -1.91986
+    D2        0.17044   0.00027   0.01936  -0.00029   0.01916   0.18960
+    D3        2.26458   0.00030   0.01968   0.00065   0.02022   2.28480
+    D4        0.17044   0.00027   0.01936  -0.00029   0.01916   0.18960
+    D5        2.26074   0.00051   0.03872  -0.00058   0.03833   2.29906
+    D6       -1.92831   0.00053   0.03904   0.00035   0.03938  -1.88893
+    D7        2.26458   0.00030   0.01968   0.00065   0.02022   2.28480
+    D8       -1.92831   0.00053   0.03904   0.00035   0.03938  -1.88893
+    D9        0.16583   0.00056   0.03937   0.00129   0.04044   0.20627
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000772     0.000450     NO
+ RMS     Force            0.000330     0.000300     NO
+ Maximum Displacement     0.029806     0.001800     NO
+ RMS     Displacement     0.013346     0.001200     NO
+ Predicted change in Energy=-6.131115D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019990    0.007436   -0.003795
+      2          6           0       -1.519990   -0.007436   -0.003795
+      3          1           0        0.427622   -0.814724   -0.582212
+      4          1           0        0.415288    0.929603   -0.415280
+      5          1           0        0.416008   -0.092773    1.001287
+      6          1           0       -1.927622    0.814724   -0.582212
+      7          1           0       -1.915288   -0.929603   -0.415280
+      8          1           0       -1.916008    0.092773    1.001287
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540052   0.000000
+     3  H    1.084748   2.186200   0.000000
+     4  H    1.084422   2.189215   1.752341   0.000000
+     5  H    1.084925   2.183017   1.740350   1.746973   0.000000
+     6  H    2.186200   1.084748   2.863962   2.351657   2.970458
+     7  H    2.189215   1.084422   2.351657   2.981314   2.853399
+     8  H    2.183017   1.084925   2.970458   2.853399   2.339386
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752341   0.000000
+     8  H    1.740350   1.746973   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770026   -0.001687
+      2          6           0       -0.000000   -0.770026   -0.001687
+      3          1           0        0.826059    1.169699   -0.580103
+      4          1           0       -0.918306    1.174211   -0.413172
+      5          1           0        0.104029    1.165058    1.003395
+      6          1           0       -0.826059   -1.169699   -0.580103
+      7          1           0        0.918306   -1.174211   -0.413172
+      8          1           0       -0.104029   -1.165058    1.003395
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1913633          19.7759140          19.7410153
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2305902677 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999999   -0.000000   -0.000000    0.001416 Ang=   0.16 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243396104     A.U. after    8 cycles
+            NFock=  8  Conv=0.10D-07     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000064067   -0.001875292    0.001518702
+      2        6           0.000064067    0.001875292    0.001518702
+      3        1           0.000046342    0.001149863   -0.001630164
+      4        1          -0.000047646   -0.000027619    0.000060459
+      5        1           0.000054917    0.000029518    0.000051004
+      6        1          -0.000046342   -0.001149863   -0.001630164
+      7        1           0.000047646    0.000027619    0.000060459
+      8        1          -0.000054917   -0.000029518    0.000051004
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001875292 RMS     0.000904720
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001583605 RMS     0.000468350
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     8 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.99D-05 DEPred=-6.13D-05 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 9.23D-02 DXNew= 2.1585D+00 2.7693D-01
+ Trust test= 9.77D-01 RLast= 9.23D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01359   0.05630   0.05731   0.05887   0.14713
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16075   0.17956
+     Eigenvalues ---    0.34808   0.41089   0.47360   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478351000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.72671663D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99676    0.00324
+ Iteration  1 RMS(Cart)=  0.00029048 RMS(Int)=  0.00000026
+ Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000025
+ Iteration  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 3.93D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91028  -0.00002   0.00001  -0.00016  -0.00015   2.91013
+    R2        2.04988   0.00002   0.00000   0.00003   0.00003   2.04991
+    R3        2.04926  -0.00006   0.00000  -0.00012  -0.00012   2.04915
+    R4        2.05021   0.00006  -0.00000   0.00015   0.00015   2.05036
+    R5        2.04988   0.00002   0.00000   0.00003   0.00003   2.04991
+    R6        2.04926  -0.00006   0.00000  -0.00012  -0.00012   2.04915
+    R7        2.05021   0.00006  -0.00000   0.00015   0.00015   2.05036
+    A1        1.94814   0.00009   0.00001   0.00064   0.00065   1.94878
+    A2        1.95273  -0.00035  -0.00002  -0.00040  -0.00042   1.95231
+    A3        1.94347   0.00032   0.00002   0.00012   0.00015   1.94362
+    A4        1.88095  -0.00052  -0.00004   0.00018   0.00014   1.88110
+    A5        1.86169   0.00049   0.00004  -0.00010  -0.00007   1.86162
+    A6        1.87236  -0.00002  -0.00000  -0.00047  -0.00047   1.87189
+    A7        1.94814   0.00009   0.00001   0.00064   0.00065   1.94878
+    A8        1.95273  -0.00035  -0.00002  -0.00040  -0.00042   1.95231
+    A9        1.94347   0.00032   0.00002   0.00012   0.00015   1.94362
+   A10        1.88095  -0.00052  -0.00004   0.00018   0.00014   1.88110
+   A11        1.86169   0.00049   0.00004  -0.00010  -0.00007   1.86162
+   A12        1.87236  -0.00002  -0.00000  -0.00047  -0.00047   1.87189
+    D1       -1.91986   0.00158  -0.00000   0.00000  -0.00000  -1.91986
+    D2        0.18960   0.00074  -0.00006   0.00041   0.00034   0.18995
+    D3        2.28480   0.00069  -0.00007  -0.00038  -0.00045   2.28435
+    D4        0.18960   0.00074  -0.00006   0.00041   0.00034   0.18995
+    D5        2.29906  -0.00011  -0.00012   0.00081   0.00069   2.29975
+    D6       -1.88893  -0.00016  -0.00013   0.00003  -0.00010  -1.88903
+    D7        2.28480   0.00069  -0.00007  -0.00038  -0.00045   2.28435
+    D8       -1.88893  -0.00016  -0.00013   0.00003  -0.00010  -1.88903
+    D9        0.20627  -0.00020  -0.00013  -0.00076  -0.00089   0.20538
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000092     0.000450     YES
+ RMS     Force            0.000046     0.000300     YES
+ Maximum Displacement     0.000670     0.001800     YES
+ RMS     Displacement     0.000291     0.001200     YES
+ Predicted change in Energy=-1.760429D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5401         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0844         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0849         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0849         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.6199         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.8834         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              111.3528         -DE/DX =    0.0003              !
+ ! A4    A(3,1,4)              107.7707         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              106.6671         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.2783         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6199         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.8834         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              111.3528         -DE/DX =    0.0003              !
+ ! A10   A(6,2,7)              107.7707         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              106.6671         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.2783         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -109.9997         -DE/DX =    0.0016              !
+ ! D2    D(3,1,2,7)             10.8634         -DE/DX =    0.0007              !
+ ! D3    D(3,1,2,8)            130.9094         -DE/DX =    0.0007              !
+ ! D4    D(4,1,2,6)             10.8634         -DE/DX =    0.0007              !
+ ! D5    D(4,1,2,7)            131.7265         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)           -108.2275         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)            130.9094         -DE/DX =    0.0007              !
+ ! D8    D(5,1,2,7)           -108.2275         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)             11.8185         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01594904 RMS(Int)=  0.02528892
+ Iteration  2 RMS(Cart)=  0.00047950 RMS(Int)=  0.02528500
+ Iteration  3 RMS(Cart)=  0.00001257 RMS(Int)=  0.02528500
+ Iteration  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.02528500
+ Iteration  1 RMS(Cart)=  0.00931185 RMS(Int)=  0.01485715
+ Iteration  2 RMS(Cart)=  0.00545312 RMS(Int)=  0.01655685
+ Iteration  3 RMS(Cart)=  0.00319686 RMS(Int)=  0.01885225
+ Iteration  4 RMS(Cart)=  0.00187521 RMS(Int)=  0.02050298
+ Iteration  5 RMS(Cart)=  0.00110030 RMS(Int)=  0.02155139
+ Iteration  6 RMS(Cart)=  0.00064572 RMS(Int)=  0.02219004
+ Iteration  7 RMS(Cart)=  0.00037899 RMS(Int)=  0.02257220
+ Iteration  8 RMS(Cart)=  0.00022245 RMS(Int)=  0.02279890
+ Iteration  9 RMS(Cart)=  0.00013057 RMS(Int)=  0.02293277
+ Iteration 10 RMS(Cart)=  0.00007664 RMS(Int)=  0.02301162
+ Iteration 11 RMS(Cart)=  0.00004499 RMS(Int)=  0.02305799
+ Iteration 12 RMS(Cart)=  0.00002641 RMS(Int)=  0.02308524
+ Iteration 13 RMS(Cart)=  0.00001550 RMS(Int)=  0.02310125
+ Iteration 14 RMS(Cart)=  0.00000910 RMS(Int)=  0.02311065
+ Iteration 15 RMS(Cart)=  0.00000534 RMS(Int)=  0.02311617
+ Iteration 16 RMS(Cart)=  0.00000314 RMS(Int)=  0.02311941
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02312131
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02312243
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02312309
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019963   -0.007365    0.019515
+      2          6           0       -1.519963    0.007365    0.019515
+      3          1           0        0.413949   -0.783412   -0.628471
+      4          1           0        0.400833    0.915420   -0.403897
+      5          1           0        0.445539   -0.104750    1.012854
+      6          1           0       -1.913949    0.783412   -0.628471
+      7          1           0       -1.900833   -0.915420   -0.403897
+      8          1           0       -1.945539    0.104750    1.012854
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539997   0.000000
+     3  H    1.085062   2.187517   0.000000
+     4  H    1.084376   2.166403   1.713661   0.000000
+     5  H    1.085044   2.205106   1.776380   1.746404   0.000000
+     6  H    2.187517   1.085062   2.806073   2.329394   3.008316
+     7  H    2.166403   1.084376   2.329394   2.941027   2.858291
+     8  H    2.205106   1.085044   3.008316   2.858291   2.400239
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713661   0.000000
+     8  H    1.776380   1.746404   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.769981    0.008673    0.005178
+      2          6           0       -0.769981    0.008673   -0.005178
+      3          1           0        1.166169   -0.639313    0.780104
+      4          1           0        1.148229   -0.414739   -0.918684
+      5          1           0        1.195832    1.002012    0.101355
+      6          1           0       -1.166169   -0.639313   -0.780104
+      7          1           0       -1.148229   -0.414739    0.918684
+      8          1           0       -1.195832    1.002012   -0.101355
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2447618          19.8505816          19.6600625
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2297875603 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.501567    0.501567    0.498428    0.498428 Ang= 119.79 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656811.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2234862705     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000087090    0.009047041   -0.006720807
+      2        6           0.000087090   -0.009047041   -0.006720812
+      3        1          -0.000668649   -0.003755138    0.004615617
+      4        1           0.001244851    0.003093178    0.003555896
+      5        1          -0.000857599   -0.003681157   -0.001450703
+      6        1           0.000668647    0.003755139    0.004615615
+      7        1          -0.001244852   -0.003093181    0.003555894
+      8        1           0.000857603    0.003681157   -0.001450701
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009047041 RMS     0.004113298
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005620908 RMS     0.002249762
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01358   0.05391   0.05894   0.05936   0.14740
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16076   0.17931
+     Eigenvalues ---    0.34818   0.41090   0.47360   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478351000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.96777244D-03 EMin= 1.35780741D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06052075 RMS(Int)=  0.00301218
+ Iteration  2 RMS(Cart)=  0.00283610 RMS(Int)=  0.00062360
+ Iteration  3 RMS(Cart)=  0.00000480 RMS(Int)=  0.00062358
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062358
+ Iteration  1 RMS(Cart)=  0.00001371 RMS(Int)=  0.00002213
+ Iteration  2 RMS(Cart)=  0.00000806 RMS(Int)=  0.00002467
+ Iteration  3 RMS(Cart)=  0.00000474 RMS(Int)=  0.00002809
+ Iteration  4 RMS(Cart)=  0.00000279 RMS(Int)=  0.00003055
+ Iteration  5 RMS(Cart)=  0.00000164 RMS(Int)=  0.00003212
+ Iteration  6 RMS(Cart)=  0.00000096 RMS(Int)=  0.00003308
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91017  -0.00041   0.00000  -0.00307  -0.00307   2.90710
+    R2        2.05047  -0.00031   0.00000  -0.00023  -0.00023   2.05024
+    R3        2.04917   0.00168   0.00000  -0.00011  -0.00011   2.04907
+    R4        2.05044  -0.00133   0.00000   0.00042   0.00042   2.05086
+    R5        2.05047  -0.00031   0.00000  -0.00023  -0.00023   2.05024
+    R6        2.04917   0.00168   0.00000  -0.00011  -0.00011   2.04907
+    R7        2.05044  -0.00133   0.00000   0.00042   0.00042   2.05086
+    A1        1.94972  -0.00085   0.00000  -0.00076  -0.00197   1.94775
+    A2        1.92099   0.00259   0.00000   0.02965   0.02931   1.95030
+    A3        1.97475  -0.00193   0.00000  -0.02887  -0.02940   1.94535
+    A4        1.82132   0.00284   0.00000   0.05740   0.05647   1.87779
+    A5        1.91783  -0.00181   0.00000  -0.05073  -0.05205   1.86578
+    A6        1.87138  -0.00040   0.00000   0.00082   0.00114   1.87252
+    A7        1.94972  -0.00085   0.00000  -0.00076  -0.00197   1.94775
+    A8        1.92099   0.00259   0.00000   0.02965   0.02931   1.95030
+    A9        1.97475  -0.00193   0.00000  -0.02887  -0.02940   1.94535
+   A10        1.82132   0.00284   0.00000   0.05740   0.05647   1.87779
+   A11        1.91783  -0.00181   0.00000  -0.05073  -0.05205   1.86578
+   A12        1.87138  -0.00040   0.00000   0.00082   0.00114   1.87252
+    D1       -1.74533  -0.00562   0.00000   0.00000   0.00001  -1.74532
+    D2        0.26942  -0.00104   0.00000   0.08834   0.08869   0.35811
+    D3        2.36259  -0.00102   0.00000   0.09097   0.09056   2.45315
+    D4        0.26942  -0.00104   0.00000   0.08834   0.08869   0.35811
+    D5        2.28418   0.00355   0.00000   0.17667   0.17736   2.46154
+    D6       -1.90584   0.00357   0.00000   0.17930   0.17924  -1.72660
+    D7        2.36259  -0.00102   0.00000   0.09097   0.09056   2.45315
+    D8       -1.90584   0.00357   0.00000   0.17930   0.17924  -1.72660
+    D9        0.18732   0.00359   0.00000   0.18193   0.18111   0.36844
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003101     0.000450     NO
+ RMS     Force            0.001554     0.000300     NO
+ Maximum Displacement     0.131588     0.001800     NO
+ RMS     Displacement     0.060434     0.001200     NO
+ Predicted change in Energy=-1.745850D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019155    0.007006   -0.002152
+      2          6           0       -1.519155   -0.007006   -0.002152
+      3          1           0        0.425532   -0.762083   -0.650578
+      4          1           0        0.412190    0.960128   -0.338054
+      5          1           0        0.417877   -0.174384    0.990784
+      6          1           0       -1.925532    0.762083   -0.650578
+      7          1           0       -1.912190   -0.960128   -0.338054
+      8          1           0       -1.917877    0.174384    0.990784
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.538373   0.000000
+     3  H    1.084940   2.184583   0.000000
+     4  H    1.084319   2.185925   1.750388   0.000000
+     5  H    1.085267   2.183124   1.743421   1.747272   0.000000
+     6  H    2.184583   1.084940   2.801890   2.366820   3.010416
+     7  H    2.185925   1.084319   2.366820   3.014983   2.795070
+     8  H    2.183124   1.085267   3.010416   2.795070   2.361650
+                    6          7          8
+     6  H    0.000000
+     7  H    1.750388   0.000000
+     8  H    1.743421   1.747272   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.769187   -0.000957
+      2          6           0       -0.000000   -0.769187   -0.000957
+      3          1           0        0.772758    1.168542   -0.649382
+      4          1           0       -0.949503    1.170887   -0.336858
+      5          1           0        0.185014    1.166241    0.991979
+      6          1           0       -0.772758   -1.168542   -0.649382
+      7          1           0        0.949503   -1.170887   -0.336858
+      8          1           0       -0.185014   -1.166241    0.991979
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1481805          19.8040075          19.7825488
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2477416951 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.501478   -0.501478   -0.498518   -0.498518 Ang=-119.80 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252123950     A.U. after    9 cycles
+            NFock=  9  Conv=0.41D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000217108   -0.001505214    0.001070514
+      2        6           0.000217108    0.001505214    0.001070514
+      3        1          -0.000168400    0.001163028   -0.001486052
+      4        1          -0.000098073    0.000512320    0.000560065
+      5        1          -0.000244138   -0.000624741   -0.000144527
+      6        1           0.000168400   -0.001163028   -0.001486052
+      7        1           0.000098073   -0.000512320    0.000560065
+      8        1           0.000244138    0.000624741   -0.000144527
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001505214 RMS     0.000821822
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001374135 RMS     0.000497524
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.73D-03 DEPred=-1.75D-03 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 4.19D-01 DXNew= 2.1585D+00 1.2582D+00
+ Trust test= 9.89D-01 RLast= 4.19D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01395   0.05655   0.05713   0.05892   0.14724
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16069   0.17955
+     Eigenvalues ---    0.34804   0.41089   0.47274   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.51878980D-06 EMin= 1.39474608D-02
+ Quartic linear search produced a step of  0.18118.
+ Iteration  1 RMS(Cart)=  0.01135617 RMS(Int)=  0.00016695
+ Iteration  2 RMS(Cart)=  0.00009623 RMS(Int)=  0.00013246
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013246
+ Iteration  1 RMS(Cart)=  0.00000402 RMS(Int)=  0.00000649
+ Iteration  2 RMS(Cart)=  0.00000236 RMS(Int)=  0.00000724
+ Iteration  3 RMS(Cart)=  0.00000139 RMS(Int)=  0.00000824
+ Iteration  4 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000896
+ ClnCor:  largest displacement from symmetrization is 1.85D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90710  -0.00073  -0.00056  -0.00178  -0.00234   2.90477
+    R2        2.05024   0.00000  -0.00004   0.00013   0.00009   2.05033
+    R3        2.04907   0.00024  -0.00002  -0.00002  -0.00004   2.04903
+    R4        2.05086  -0.00012   0.00008   0.00025   0.00032   2.05118
+    R5        2.05024   0.00000  -0.00004   0.00013   0.00009   2.05033
+    R6        2.04907   0.00024  -0.00002  -0.00002  -0.00004   2.04903
+    R7        2.05086  -0.00012   0.00008   0.00025   0.00032   2.05118
+    A1        1.94775  -0.00013  -0.00036   0.00036  -0.00026   1.94749
+    A2        1.95030  -0.00036   0.00531  -0.00232   0.00292   1.95322
+    A3        1.94535  -0.00007  -0.00533  -0.00111  -0.00655   1.93880
+    A4        1.87779  -0.00012   0.01023   0.00151   0.01155   1.88934
+    A5        1.86578   0.00053  -0.00943   0.00036  -0.00936   1.85642
+    A6        1.87252   0.00020   0.00021   0.00143   0.00170   1.87423
+    A7        1.94775  -0.00013  -0.00036   0.00036  -0.00026   1.94749
+    A8        1.95030  -0.00036   0.00531  -0.00232   0.00292   1.95322
+    A9        1.94535  -0.00007  -0.00533  -0.00111  -0.00655   1.93880
+   A10        1.87779  -0.00012   0.01023   0.00151   0.01155   1.88934
+   A11        1.86578   0.00053  -0.00943   0.00036  -0.00936   1.85642
+   A12        1.87252   0.00020   0.00021   0.00143   0.00170   1.87423
+    D1       -1.74532   0.00137   0.00000   0.00000  -0.00000  -1.74532
+    D2        0.35811   0.00087   0.01607   0.00058   0.01672   0.37483
+    D3        2.45315   0.00084   0.01641   0.00006   0.01638   2.46952
+    D4        0.35811   0.00087   0.01607   0.00058   0.01672   0.37483
+    D5        2.46154   0.00037   0.03213   0.00116   0.03344   2.49498
+    D6       -1.72660   0.00034   0.03247   0.00064   0.03310  -1.69351
+    D7        2.45315   0.00084   0.01641   0.00006   0.01638   2.46952
+    D8       -1.72660   0.00034   0.03247   0.00064   0.03310  -1.69351
+    D9        0.36844   0.00030   0.03281   0.00011   0.03275   0.40119
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000732     0.000450     NO
+ RMS     Force            0.000295     0.000300     YES
+ Maximum Displacement     0.025203     0.001800     NO
+ RMS     Displacement     0.011360     0.001200     NO
+ Predicted change in Energy=-4.586162D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018511    0.009323   -0.006085
+      2          6           0       -1.518511   -0.009323   -0.006085
+      3          1           0        0.426972   -0.758650   -0.654604
+      4          1           0        0.411544    0.968011   -0.325683
+      5          1           0        0.411419   -0.187721    0.986372
+      6          1           0       -1.926972    0.758650   -0.654604
+      7          1           0       -1.911544   -0.968011   -0.325683
+      8          1           0       -1.911419    0.187721    0.986372
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537136   0.000000
+     3  H    1.084988   2.183340   0.000000
+     4  H    1.084298   2.186879   1.757779   0.000000
+     5  H    1.085437   2.177482   1.737528   1.748487   0.000000
+     6  H    2.183340   1.084988   2.800581   2.370797   3.009401
+     7  H    2.186879   1.084298   2.370797   3.024057   2.779658
+     8  H    2.177482   1.085437   3.009401   2.779658   2.352984
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757779   0.000000
+     8  H    1.737528   1.748487   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768568   -0.002704
+      2          6           0       -0.000000   -0.768568   -0.002704
+      3          1           0        0.772871    1.167683   -0.651224
+      4          1           0       -0.953851    1.173200   -0.322303
+      5          1           0        0.201795    1.159057    0.989752
+      6          1           0       -0.772871   -1.167683   -0.651224
+      7          1           0        0.953851   -1.173200   -0.322303
+      8          1           0       -0.201795   -1.159057    0.989752
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0577244          19.8607073          19.7976653
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2655254121 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001024 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252571229     A.U. after    8 cycles
+            NFock=  8  Conv=0.85D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000018703   -0.003380754    0.002506152
+      2        6           0.000018703    0.003380754    0.002506152
+      3        1           0.000012631    0.002178082   -0.002571129
+      4        1           0.000018554   -0.000007177    0.000044764
+      5        1           0.000023461    0.000040247    0.000020213
+      6        1          -0.000012631   -0.002178082   -0.002571129
+      7        1          -0.000018554    0.000007177    0.000044764
+      8        1          -0.000023461   -0.000040247    0.000020213
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003380754 RMS     0.001556452
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002643217 RMS     0.000778868
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point     9 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.47D-05 DEPred=-4.59D-05 R= 9.75D-01
+ TightC=F SS=  1.41D+00  RLast= 7.77D-02 DXNew= 2.1585D+00 2.3304D-01
+ Trust test= 9.75D-01 RLast= 7.77D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01425   0.05614   0.05778   0.05902   0.14768
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16063   0.17960
+     Eigenvalues ---    0.34863   0.41093   0.47297   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.11353055D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99963    0.00037
+ Iteration  1 RMS(Cart)=  0.00026147 RMS(Int)=  0.00000039
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000038
+ Iteration  1 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000100
+ ClnCor:  largest displacement from symmetrization is 6.43D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90477   0.00002   0.00000  -0.00005  -0.00005   2.90472
+    R2        2.05033  -0.00000  -0.00000   0.00000   0.00000   2.05033
+    R3        2.04903  -0.00001   0.00000  -0.00002  -0.00002   2.04901
+    R4        2.05118   0.00002  -0.00000   0.00005   0.00005   2.05123
+    R5        2.05033  -0.00000  -0.00000   0.00000   0.00000   2.05033
+    R6        2.04903  -0.00001   0.00000  -0.00002  -0.00002   2.04901
+    R7        2.05118   0.00002  -0.00000   0.00005   0.00005   2.05123
+    A1        1.94749   0.00005   0.00000   0.00048   0.00048   1.94797
+    A2        1.95322  -0.00046  -0.00000   0.00005   0.00005   1.95327
+    A3        1.93880   0.00048   0.00000  -0.00005  -0.00005   1.93875
+    A4        1.88934  -0.00089  -0.00000  -0.00002  -0.00002   1.88932
+    A5        1.85642   0.00088   0.00000   0.00005   0.00005   1.85647
+    A6        1.87423  -0.00004  -0.00000  -0.00054  -0.00054   1.87369
+    A7        1.94749   0.00005   0.00000   0.00048   0.00048   1.94797
+    A8        1.95322  -0.00046  -0.00000   0.00005   0.00005   1.95327
+    A9        1.93880   0.00048   0.00000  -0.00005  -0.00005   1.93875
+   A10        1.88934  -0.00089  -0.00000  -0.00002  -0.00002   1.88932
+   A11        1.85642   0.00088   0.00000   0.00005   0.00005   1.85647
+   A12        1.87423  -0.00004  -0.00000  -0.00054  -0.00054   1.87369
+    D1       -1.74532   0.00264   0.00000   0.00000  -0.00000  -1.74533
+    D2        0.37483   0.00121  -0.00001   0.00035   0.00034   0.37517
+    D3        2.46952   0.00118  -0.00001  -0.00034  -0.00035   2.46918
+    D4        0.37483   0.00121  -0.00001   0.00035   0.00034   0.37517
+    D5        2.49498  -0.00022  -0.00001   0.00070   0.00069   2.49567
+    D6       -1.69351  -0.00025  -0.00001   0.00001  -0.00000  -1.69351
+    D7        2.46952   0.00118  -0.00001  -0.00034  -0.00035   2.46918
+    D8       -1.69351  -0.00025  -0.00001   0.00001  -0.00000  -1.69351
+    D9        0.40119  -0.00028  -0.00001  -0.00068  -0.00069   0.40050
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000062     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.000656     0.001800     YES
+ RMS     Displacement     0.000262     0.001200     YES
+ Predicted change in Energy=-8.891778D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.085          -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0843         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0854         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.085          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0843         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0854         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5832         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.9115         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              111.085          -DE/DX =    0.0005              !
+ ! A4    A(3,1,4)              108.2511         -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.3648         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.3854         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5832         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.9115         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              111.085          -DE/DX =    0.0005              !
+ ! A10   A(6,2,7)              108.2511         -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.3648         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.3854         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -99.9997         -DE/DX =    0.0026              !
+ ! D2    D(3,1,2,7)             21.4761         -DE/DX =    0.0012              !
+ ! D3    D(3,1,2,8)            141.4933         -DE/DX =    0.0012              !
+ ! D4    D(4,1,2,6)             21.4761         -DE/DX =    0.0012              !
+ ! D5    D(4,1,2,7)            142.952          -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            -97.0308         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            141.4933         -DE/DX =    0.0012              !
+ ! D8    D(5,1,2,7)            -97.0308         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)             22.9864         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01565786 RMS(Int)=  0.02529712
+ Iteration  2 RMS(Cart)=  0.00049894 RMS(Int)=  0.02529315
+ Iteration  3 RMS(Cart)=  0.00001255 RMS(Int)=  0.02529314
+ Iteration  4 RMS(Cart)=  0.00000032 RMS(Int)=  0.02529314
+ Iteration  1 RMS(Cart)=  0.00913947 RMS(Int)=  0.01487282
+ Iteration  2 RMS(Cart)=  0.00535376 RMS(Int)=  0.01657374
+ Iteration  3 RMS(Cart)=  0.00314040 RMS(Int)=  0.01887304
+ Iteration  4 RMS(Cart)=  0.00184341 RMS(Int)=  0.02052824
+ Iteration  5 RMS(Cart)=  0.00108251 RMS(Int)=  0.02158051
+ Iteration  6 RMS(Cart)=  0.00063583 RMS(Int)=  0.02222213
+ Iteration  7 RMS(Cart)=  0.00037351 RMS(Int)=  0.02260644
+ Iteration  8 RMS(Cart)=  0.00021943 RMS(Int)=  0.02283463
+ Iteration  9 RMS(Cart)=  0.00012892 RMS(Int)=  0.02296950
+ Iteration 10 RMS(Cart)=  0.00007574 RMS(Int)=  0.02304901
+ Iteration 11 RMS(Cart)=  0.00004450 RMS(Int)=  0.02309582
+ Iteration 12 RMS(Cart)=  0.00002615 RMS(Int)=  0.02312335
+ Iteration 13 RMS(Cart)=  0.00001536 RMS(Int)=  0.02313954
+ Iteration 14 RMS(Cart)=  0.00000903 RMS(Int)=  0.02314906
+ Iteration 15 RMS(Cart)=  0.00000530 RMS(Int)=  0.02315465
+ Iteration 16 RMS(Cart)=  0.00000312 RMS(Int)=  0.02315794
+ Iteration 17 RMS(Cart)=  0.00000183 RMS(Int)=  0.02315987
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02316100
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02316167
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018539   -0.006960    0.015535
+      2          6           0       -1.518539    0.006960    0.015535
+      3          1           0        0.412471   -0.723828   -0.697734
+      4          1           0        0.400245    0.952519   -0.315234
+      5          1           0        0.438668   -0.201067    0.997432
+      6          1           0       -1.912471    0.723828   -0.697734
+      7          1           0       -1.900245   -0.952519   -0.315234
+      8          1           0       -1.938668    0.201067    0.997432
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537140   0.000000
+     3  H    1.085281   2.184400   0.000000
+     4  H    1.084300   2.164537   1.719475   0.000000
+     5  H    1.085499   2.199558   1.774134   1.747950   0.000000
+     6  H    2.184400   1.085281   2.738807   2.355263   3.042511
+     7  H    2.164537   1.084300   2.355263   2.986876   2.785370
+     8  H    2.199558   1.085499   3.042511   2.785370   2.411108
+                    6          7          8
+     6  H    0.000000
+     7  H    1.719475   0.000000
+     8  H    1.774134   1.747950   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.768555    0.006904    0.004852
+      2          6           0       -0.768555    0.006904   -0.004852
+      3          1           0        1.164452   -0.706364    0.720637
+      4          1           0        1.147628   -0.323864   -0.955670
+      5          1           0        1.189215    0.988802    0.197807
+      6          1           0       -1.164452   -0.706364   -0.720637
+      7          1           0       -1.147628   -0.323864    0.955670
+      8          1           0       -1.189215    0.988802   -0.197807
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0979902          19.9111076          19.7386148
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2632396182 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.502003    0.502003    0.497989    0.497989 Ang= 119.73 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656811.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2248413200     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000206655    0.008908421   -0.005160643
+      2        6           0.000206655   -0.008908419   -0.005160645
+      3        1          -0.000819502   -0.003252582    0.003302846
+      4        1           0.001347857    0.002727986    0.003693269
+      5        1          -0.000939440   -0.003479454   -0.001835471
+      6        1           0.000819502    0.003252581    0.003302847
+      7        1          -0.001347857   -0.002727986    0.003693269
+      8        1           0.000939441    0.003479455   -0.001835472
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008908421 RMS     0.003735545
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004619007 RMS     0.002062932
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01422   0.05444   0.05906   0.05923   0.14798
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16063   0.17937
+     Eigenvalues ---    0.34879   0.41093   0.47297   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478231000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.81703893D-03 EMin= 1.42238338D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05773576 RMS(Int)=  0.00274846
+ Iteration  2 RMS(Cart)=  0.00260495 RMS(Int)=  0.00058827
+ Iteration  3 RMS(Cart)=  0.00000429 RMS(Int)=  0.00058826
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058826
+ Iteration  1 RMS(Cart)=  0.00001528 RMS(Int)=  0.00002517
+ Iteration  2 RMS(Cart)=  0.00000899 RMS(Int)=  0.00002805
+ Iteration  3 RMS(Cart)=  0.00000529 RMS(Int)=  0.00003195
+ Iteration  4 RMS(Cart)=  0.00000312 RMS(Int)=  0.00003475
+ Iteration  5 RMS(Cart)=  0.00000183 RMS(Int)=  0.00003654
+ Iteration  6 RMS(Cart)=  0.00000108 RMS(Int)=  0.00003763
+ Iteration  7 RMS(Cart)=  0.00000064 RMS(Int)=  0.00003829
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90477  -0.00066   0.00000  -0.00513  -0.00513   2.89965
+    R2        2.05088  -0.00032   0.00000  -0.00019  -0.00019   2.05070
+    R3        2.04903   0.00176   0.00000   0.00062   0.00062   2.04965
+    R4        2.05130  -0.00140   0.00000   0.00013   0.00013   2.05143
+    R5        2.05088  -0.00032   0.00000  -0.00019  -0.00019   2.05070
+    R6        2.04903   0.00176   0.00000   0.00062   0.00062   2.04965
+    R7        2.05130  -0.00140   0.00000   0.00013   0.00013   2.05143
+    A1        1.94867  -0.00109   0.00000  -0.00177  -0.00290   1.94577
+    A2        1.92197   0.00259   0.00000   0.02927   0.02898   1.95095
+    A3        1.96995  -0.00181   0.00000  -0.02925  -0.02976   1.94020
+    A4        1.82992   0.00246   0.00000   0.05476   0.05391   1.88383
+    A5        1.91335  -0.00138   0.00000  -0.04766  -0.04894   1.86441
+    A6        1.87331  -0.00040   0.00000   0.00110   0.00141   1.87472
+    A7        1.94867  -0.00109   0.00000  -0.00177  -0.00290   1.94577
+    A8        1.92197   0.00259   0.00000   0.02927   0.02898   1.95095
+    A9        1.96995  -0.00181   0.00000  -0.02925  -0.02976   1.94020
+   A10        1.82992   0.00246   0.00000   0.05476   0.05391   1.88383
+   A11        1.91335  -0.00138   0.00000  -0.04766  -0.04894   1.86441
+   A12        1.87331  -0.00040   0.00000   0.00110   0.00141   1.87472
+    D1       -1.57080  -0.00462   0.00000   0.00000   0.00001  -1.57079
+    D2        0.45451  -0.00064   0.00000   0.08462   0.08494   0.53946
+    D3        2.54762  -0.00055   0.00000   0.08697   0.08657   2.63420
+    D4        0.45451  -0.00064   0.00000   0.08462   0.08494   0.53946
+    D5        2.47982   0.00334   0.00000   0.16923   0.16988   2.64970
+    D6       -1.71025   0.00343   0.00000   0.17158   0.17151  -1.53874
+    D7        2.54762  -0.00055   0.00000   0.08697   0.08657   2.63420
+    D8       -1.71025   0.00343   0.00000   0.17158   0.17151  -1.53874
+    D9        0.38286   0.00352   0.00000   0.17393   0.17314   0.55600
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003010     0.000450     NO
+ RMS     Force            0.001580     0.000300     NO
+ Maximum Displacement     0.125579     0.001800     NO
+ RMS     Displacement     0.057665     0.001200     NO
+ Predicted change in Energy=-1.634357D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.017165    0.008606   -0.003556
+      2          6           0       -1.517165   -0.008606   -0.003556
+      3          1           0        0.422593   -0.700913   -0.717582
+      4          1           0        0.408651    0.989943   -0.248780
+      5          1           0        0.412209   -0.264798    0.969918
+      6          1           0       -1.922593    0.700913   -0.717582
+      7          1           0       -1.908651   -0.989943   -0.248780
+      8          1           0       -1.912209    0.264798    0.969918
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534427   0.000000
+     3  H    1.085183   2.179859   0.000000
+     4  H    1.084628   2.183118   1.754698   0.000000
+     5  H    1.085569   2.176182   1.742974   1.749175   0.000000
+     6  H    2.179859   1.085183   2.732218   2.395414   3.038347
+     7  H    2.183118   1.084628   2.395414   3.047923   2.719825
+     8  H    2.176182   1.085569   3.038347   2.719825   2.383986
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754698   0.000000
+     8  H    1.742974   1.749175   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767214   -0.001580
+      2          6           0       -0.000000   -0.767214   -0.001580
+      3          1           0        0.714023    1.164657   -0.715606
+      4          1           0       -0.976884    1.169682   -0.246805
+      5          1           0        0.277819    1.159165    0.971893
+      6          1           0       -0.714023   -1.164657   -0.715606
+      7          1           0        0.976884   -1.169682   -0.246805
+      8          1           0       -0.277819   -1.159165    0.971893
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9664004          19.9078246          19.8704384
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2950329819 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.29D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.501851   -0.501851   -0.498142   -0.498142 Ang=-119.75 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264384583     A.U. after    9 cycles
+            NFock=  9  Conv=0.38D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000041065   -0.002613205    0.001485791
+      2        6           0.000041065    0.002613205    0.001485791
+      3        1          -0.000082125    0.001775016   -0.001847595
+      4        1          -0.000270467    0.000321207    0.000523645
+      5        1          -0.000093638   -0.000545960   -0.000161841
+      6        1           0.000082125   -0.001775016   -0.001847595
+      7        1           0.000270467   -0.000321207    0.000523645
+      8        1           0.000093638    0.000545960   -0.000161841
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002613205 RMS     0.001168785
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001993789 RMS     0.000633767
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.60D-03 DEPred=-1.63D-03 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 2.1585D+00 1.2044D+00
+ Trust test= 9.77D-01 RLast= 4.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01475   0.05651   0.05760   0.05908   0.14780
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16093   0.18032
+     Eigenvalues ---    0.34841   0.41092   0.47252   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478201000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.96915283D-06 EMin= 1.47515767D-02
+ Quartic linear search produced a step of  0.14096.
+ Iteration  1 RMS(Cart)=  0.00881885 RMS(Int)=  0.00010959
+ Iteration  2 RMS(Cart)=  0.00005689 RMS(Int)=  0.00009191
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009191
+ Iteration  1 RMS(Cart)=  0.00000291 RMS(Int)=  0.00000480
+ Iteration  2 RMS(Cart)=  0.00000171 RMS(Int)=  0.00000535
+ Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00000609
+ Iteration  4 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000663
+ ClnCor:  largest displacement from symmetrization is 4.89D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89965  -0.00050  -0.00072  -0.00098  -0.00170   2.89795
+    R2        2.05070   0.00002  -0.00003   0.00013   0.00010   2.05080
+    R3        2.04965   0.00007   0.00009  -0.00034  -0.00026   2.04939
+    R4        2.05143  -0.00004   0.00002   0.00034   0.00035   2.05178
+    R5        2.05070   0.00002  -0.00003   0.00013   0.00010   2.05080
+    R6        2.04965   0.00007   0.00009  -0.00034  -0.00026   2.04939
+    R7        2.05143  -0.00004   0.00002   0.00034   0.00035   2.05178
+    A1        1.94577  -0.00001  -0.00041   0.00109   0.00050   1.94627
+    A2        1.95095  -0.00070   0.00409  -0.00360   0.00043   1.95139
+    A3        1.94020   0.00025  -0.00419  -0.00006  -0.00433   1.93587
+    A4        1.88383  -0.00030   0.00760   0.00225   0.00971   1.89355
+    A5        1.86441   0.00061  -0.00690  -0.00081  -0.00791   1.85650
+    A6        1.87472   0.00021   0.00020   0.00132   0.00157   1.87629
+    A7        1.94577  -0.00001  -0.00041   0.00109   0.00050   1.94627
+    A8        1.95095  -0.00070   0.00409  -0.00360   0.00043   1.95139
+    A9        1.94020   0.00025  -0.00419  -0.00006  -0.00433   1.93587
+   A10        1.88383  -0.00030   0.00760   0.00225   0.00971   1.89355
+   A11        1.86441   0.00061  -0.00690  -0.00081  -0.00791   1.85650
+   A12        1.87472   0.00021   0.00020   0.00132   0.00157   1.87629
+    D1       -1.57079   0.00199   0.00000   0.00000  -0.00000  -1.57079
+    D2        0.53946   0.00111   0.01197   0.00113   0.01316   0.55261
+    D3        2.63420   0.00107   0.01220   0.00034   0.01248   2.64667
+    D4        0.53946   0.00111   0.01197   0.00113   0.01316   0.55261
+    D5        2.64970   0.00022   0.02395   0.00226   0.02631   2.67601
+    D6       -1.53874   0.00019   0.02418   0.00147   0.02563  -1.51311
+    D7        2.63420   0.00107   0.01220   0.00034   0.01248   2.64667
+    D8       -1.53874   0.00019   0.02418   0.00147   0.02563  -1.51311
+    D9        0.55600   0.00015   0.02441   0.00067   0.02496   0.58095
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000499     0.000450     NO
+ RMS     Force            0.000242     0.000300     YES
+ Maximum Displacement     0.019635     0.001800     NO
+ RMS     Displacement     0.008823     0.001200     NO
+ Predicted change in Energy=-2.971836D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016697    0.010138   -0.006378
+      2          6           0       -1.516697   -0.010138   -0.006378
+      3          1           0        0.424069   -0.698455   -0.720299
+      4          1           0        0.406561    0.995113   -0.238661
+      5          1           0        0.408134   -0.275189    0.965338
+      6          1           0       -1.924069    0.698455   -0.720299
+      7          1           0       -1.906561   -0.995113   -0.238661
+      8          1           0       -1.908134    0.275189    0.965338
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533527   0.000000
+     3  H    1.085238   2.179458   0.000000
+     4  H    1.084493   2.182523   1.760811   0.000000
+     5  H    1.085757   2.172431   1.738040   1.750223   0.000000
+     6  H    2.179458   1.085238   2.732236   2.398295   3.037849
+     7  H    2.182523   1.084493   2.398295   3.051481   2.706606
+     8  H    2.172431   1.085757   3.037849   2.706606   2.380758
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760811   0.000000
+     8  H    1.738040   1.750223   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766764   -0.002835
+      2          6           0       -0.000000   -0.766764   -0.002835
+      3          1           0        0.713918    1.164732   -0.716756
+      4          1           0       -0.979733    1.169618   -0.235117
+      5          1           0        0.290478    1.154394    0.968882
+      6          1           0       -0.713918   -1.164732   -0.716756
+      7          1           0        0.979733   -1.169618   -0.235117
+      8          1           0       -0.290478   -1.154394    0.968882
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8911800          19.9537364          19.8808608
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3089040462 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000680 Ang=   0.08 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264671389     A.U. after    8 cycles
+            NFock=  8  Conv=0.63D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000023116   -0.003993046    0.002567369
+      2        6          -0.000023116    0.003993046    0.002567369
+      3        1          -0.000020256    0.002662013   -0.002651756
+      4        1           0.000045326   -0.000041715    0.000035533
+      5        1           0.000008275    0.000035852    0.000048855
+      6        1           0.000020256   -0.002662013   -0.002651756
+      7        1          -0.000045326    0.000041715    0.000035533
+      8        1          -0.000008275   -0.000035852    0.000048855
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003993046 RMS     0.001747943
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002930824 RMS     0.000864203
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    10 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.87D-05 DEPred=-2.97D-05 R= 9.65D-01
+ TightC=F SS=  1.41D+00  RLast= 6.04D-02 DXNew= 2.1585D+00 1.8118D-01
+ Trust test= 9.65D-01 RLast= 6.04D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01502   0.05626   0.05806   0.05920   0.14836
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16169   0.18094
+     Eigenvalues ---    0.34928   0.41099   0.47295   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478201000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.16352533D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99602    0.00398
+ Iteration  1 RMS(Cart)=  0.00029891 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000041
+ Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000082
+ ClnCor:  largest displacement from symmetrization is 5.14D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89795   0.00004   0.00001   0.00002   0.00003   2.89797
+    R2        2.05080  -0.00000  -0.00000   0.00000   0.00000   2.05080
+    R3        2.04939  -0.00003   0.00000  -0.00006  -0.00006   2.04934
+    R4        2.05178   0.00004  -0.00000   0.00008   0.00008   2.05187
+    R5        2.05080  -0.00000  -0.00000   0.00000   0.00000   2.05080
+    R6        2.04939  -0.00003   0.00000  -0.00006  -0.00006   2.04934
+    R7        2.05178   0.00004  -0.00000   0.00008   0.00008   2.05187
+    A1        1.94627   0.00001  -0.00000   0.00021   0.00021   1.94647
+    A2        1.95139  -0.00045  -0.00000   0.00039   0.00039   1.95178
+    A3        1.93587   0.00050   0.00002  -0.00023  -0.00022   1.93565
+    A4        1.89355  -0.00100  -0.00004  -0.00013  -0.00017   1.89338
+    A5        1.85650   0.00102   0.00003   0.00020   0.00023   1.85673
+    A6        1.87629  -0.00004  -0.00001  -0.00046  -0.00047   1.87582
+    A7        1.94627   0.00001  -0.00000   0.00021   0.00021   1.94647
+    A8        1.95139  -0.00045  -0.00000   0.00039   0.00039   1.95178
+    A9        1.93587   0.00050   0.00002  -0.00023  -0.00022   1.93565
+   A10        1.89355  -0.00100  -0.00004  -0.00013  -0.00017   1.89338
+   A11        1.85650   0.00102   0.00003   0.00020   0.00023   1.85673
+   A12        1.87629  -0.00004  -0.00001  -0.00046  -0.00047   1.87582
+    D1       -1.57079   0.00293   0.00000   0.00000  -0.00000  -1.57079
+    D2        0.55261   0.00133  -0.00005   0.00026   0.00020   0.55281
+    D3        2.64667   0.00132  -0.00005  -0.00023  -0.00028   2.64640
+    D4        0.55261   0.00133  -0.00005   0.00026   0.00020   0.55281
+    D5        2.67601  -0.00027  -0.00010   0.00051   0.00041   2.67642
+    D6       -1.51311  -0.00028  -0.00010   0.00003  -0.00007  -1.51318
+    D7        2.64667   0.00132  -0.00005  -0.00023  -0.00028   2.64640
+    D8       -1.51311  -0.00028  -0.00010   0.00003  -0.00007  -1.51318
+    D9        0.58095  -0.00029  -0.00010  -0.00046  -0.00056   0.58040
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000075     0.000450     YES
+ RMS     Force            0.000033     0.000300     YES
+ Maximum Displacement     0.000709     0.001800     YES
+ RMS     Displacement     0.000299     0.001200     YES
+ Predicted change in Energy=-9.339032D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0852         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0845         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0852         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0845         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5129         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.8062         -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              110.9169         -DE/DX =    0.0005              !
+ ! A4    A(3,1,4)              108.4923         -DE/DX =   -0.001               !
+ ! A5    A(3,1,5)              106.3697         -DE/DX =    0.001               !
+ ! A6    A(4,1,5)              107.5033         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5129         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.8062         -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              110.9169         -DE/DX =    0.0005              !
+ ! A10   A(6,2,7)              108.4923         -DE/DX =   -0.001               !
+ ! A11   A(6,2,8)              106.3697         -DE/DX =    0.001               !
+ ! A12   A(7,2,8)              107.5033         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -89.9998         -DE/DX =    0.0029              !
+ ! D2    D(3,1,2,7)             31.6623         -DE/DX =    0.0013              !
+ ! D3    D(3,1,2,8)            151.6432         -DE/DX =    0.0013              !
+ ! D4    D(4,1,2,6)             31.6623         -DE/DX =    0.0013              !
+ ! D5    D(4,1,2,7)            153.3243         -DE/DX =   -0.0003              !
+ ! D6    D(4,1,2,8)            -86.6947         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            151.6432         -DE/DX =    0.0013              !
+ ! D8    D(5,1,2,7)            -86.6947         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)             33.2862         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01535582 RMS(Int)=  0.02530868
+ Iteration  2 RMS(Cart)=  0.00051954 RMS(Int)=  0.02530465
+ Iteration  3 RMS(Cart)=  0.00001252 RMS(Int)=  0.02530464
+ Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.02530464
+ Iteration  1 RMS(Cart)=  0.00896483 RMS(Int)=  0.01489320
+ Iteration  2 RMS(Cart)=  0.00525474 RMS(Int)=  0.01659558
+ Iteration  3 RMS(Cart)=  0.00308473 RMS(Int)=  0.01889974
+ Iteration  4 RMS(Cart)=  0.00181231 RMS(Int)=  0.02056034
+ Iteration  5 RMS(Cart)=  0.00106521 RMS(Int)=  0.02161719
+ Iteration  6 RMS(Cart)=  0.00062625 RMS(Int)=  0.02226227
+ Iteration  7 RMS(Cart)=  0.00036823 RMS(Int)=  0.02264904
+ Iteration  8 RMS(Cart)=  0.00021654 RMS(Int)=  0.02287892
+ Iteration  9 RMS(Cart)=  0.00012734 RMS(Int)=  0.02301492
+ Iteration 10 RMS(Cart)=  0.00007489 RMS(Int)=  0.02309518
+ Iteration 11 RMS(Cart)=  0.00004404 RMS(Int)=  0.02314248
+ Iteration 12 RMS(Cart)=  0.00002590 RMS(Int)=  0.02317032
+ Iteration 13 RMS(Cart)=  0.00001523 RMS(Int)=  0.02318671
+ Iteration 14 RMS(Cart)=  0.00000896 RMS(Int)=  0.02319636
+ Iteration 15 RMS(Cart)=  0.00000527 RMS(Int)=  0.02320203
+ Iteration 16 RMS(Cart)=  0.00000310 RMS(Int)=  0.02320536
+ Iteration 17 RMS(Cart)=  0.00000182 RMS(Int)=  0.02320733
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.02320848
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02320916
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016752   -0.007486    0.013428
+      2          6           0       -1.516752    0.007486    0.013428
+      3          1           0        0.409308   -0.660290   -0.759946
+      4          1           0        0.397945    0.978350   -0.229256
+      5          1           0        0.432927   -0.289829    0.975774
+      6          1           0       -1.909308    0.660290   -0.759946
+      7          1           0       -1.897945   -0.978350   -0.229256
+      8          1           0       -1.932927    0.289829    0.975774
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533578   0.000000
+     3  H    1.085523   2.180308   0.000000
+     4  H    1.084471   2.160449   1.722470   0.000000
+     5  H    1.085831   2.194482   1.774971   1.749743   0.000000
+     6  H    2.180308   1.085523   2.668317   2.388768   3.066189
+     7  H    2.160449   1.084471   2.388768   3.016586   2.712770
+     8  H    2.194482   1.085831   3.066189   2.712770   2.435829
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722470   0.000000
+     8  H    1.774971   1.749743   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.766772    0.005968    0.005018
+      2          6           0       -0.766772    0.005968   -0.005018
+      3          1           0        1.161428   -0.767406    0.656555
+      4          1           0        1.144789   -0.236716   -0.982041
+      5          1           0        1.183854    0.968314    0.286019
+      6          1           0       -1.161428   -0.767406   -0.656555
+      7          1           0       -1.144789   -0.236716    0.982041
+      8          1           0       -1.183854    0.968314   -0.286019
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9253181          19.9957519          19.8290785
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3060434871 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.502250    0.502250    0.497739    0.497739 Ang= 119.70 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656853.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2261598236     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000219237    0.009416238   -0.004402481
+      2        6           0.000219229   -0.009416241   -0.004402482
+      3        1          -0.000902338   -0.003311156    0.002792566
+      4        1           0.001444714    0.002378064    0.003775856
+      5        1          -0.000979679   -0.003226182   -0.002165940
+      6        1           0.000902337    0.003311158    0.002792566
+      7        1          -0.001444708   -0.002378064    0.003775855
+      8        1           0.000979681    0.003226184   -0.002165940
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009416241 RMS     0.003716300
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004394892 RMS     0.002027903
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01500   0.05475   0.05920   0.05935   0.14865
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16175   0.18081
+     Eigenvalues ---    0.34947   0.41099   0.47295   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478211000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.63094733D-03 EMin= 1.50017311D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05444491 RMS(Int)=  0.00245901
+ Iteration  2 RMS(Cart)=  0.00233781 RMS(Int)=  0.00054825
+ Iteration  3 RMS(Cart)=  0.00000362 RMS(Int)=  0.00054824
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00054824
+ Iteration  1 RMS(Cart)=  0.00001640 RMS(Int)=  0.00002757
+ Iteration  2 RMS(Cart)=  0.00000967 RMS(Int)=  0.00003073
+ Iteration  3 RMS(Cart)=  0.00000570 RMS(Int)=  0.00003500
+ Iteration  4 RMS(Cart)=  0.00000336 RMS(Int)=  0.00003809
+ Iteration  5 RMS(Cart)=  0.00000198 RMS(Int)=  0.00004005
+ Iteration  6 RMS(Cart)=  0.00000117 RMS(Int)=  0.00004125
+ Iteration  7 RMS(Cart)=  0.00000069 RMS(Int)=  0.00004197
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89804  -0.00071   0.00000  -0.00563  -0.00563   2.89242
+    R2        2.05134  -0.00032   0.00000  -0.00014  -0.00014   2.05120
+    R3        2.04935   0.00182   0.00000   0.00073   0.00073   2.05008
+    R4        2.05192  -0.00146   0.00000   0.00021   0.00021   2.05213
+    R5        2.05134  -0.00032   0.00000  -0.00014  -0.00014   2.05120
+    R6        2.04935   0.00182   0.00000   0.00073   0.00073   2.05008
+    R7        2.05192  -0.00146   0.00000   0.00021   0.00021   2.05213
+    A1        1.94710  -0.00124   0.00000  -0.00271  -0.00376   1.94334
+    A2        1.92049   0.00269   0.00000   0.02925   0.02901   1.94950
+    A3        1.96687  -0.00179   0.00000  -0.02922  -0.02970   1.93717
+    A4        1.83396   0.00233   0.00000   0.05159   0.05084   1.88480
+    A5        1.91394  -0.00124   0.00000  -0.04406  -0.04528   1.86865
+    A6        1.87547  -0.00041   0.00000   0.00113   0.00143   1.87690
+    A7        1.94710  -0.00124   0.00000  -0.00271  -0.00376   1.94334
+    A8        1.92049   0.00269   0.00000   0.02925   0.02901   1.94950
+    A9        1.96687  -0.00179   0.00000  -0.02922  -0.02970   1.93717
+   A10        1.83396   0.00233   0.00000   0.05159   0.05084   1.88480
+   A11        1.91394  -0.00124   0.00000  -0.04406  -0.04528   1.86865
+   A12        1.87547  -0.00041   0.00000   0.00113   0.00143   1.87690
+    D1       -1.39627  -0.00439   0.00000   0.00000   0.00001  -1.39626
+    D2        0.63215  -0.00060   0.00000   0.08007   0.08037   0.71252
+    D3        2.72494  -0.00045   0.00000   0.08243   0.08205   2.80699
+    D4        0.63215  -0.00060   0.00000   0.08007   0.08037   0.71252
+    D5        2.66057   0.00319   0.00000   0.16013   0.16073   2.82130
+    D6       -1.52983   0.00335   0.00000   0.16249   0.16241  -1.36742
+    D7        2.72494  -0.00045   0.00000   0.08243   0.08205   2.80699
+    D8       -1.52983   0.00335   0.00000   0.16249   0.16241  -1.36742
+    D9        0.56295   0.00350   0.00000   0.16485   0.16409   0.72705
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003023     0.000450     NO
+ RMS     Force            0.001590     0.000300     NO
+ Maximum Displacement     0.123622     0.001800     NO
+ RMS     Displacement     0.054383     0.001200     NO
+ Predicted change in Energy=-1.504223D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015248    0.008978   -0.003103
+      2          6           0       -1.515248   -0.008978   -0.003103
+      3          1           0        0.417933   -0.636194   -0.777569
+      4          1           0        0.404635    1.008705   -0.163838
+      5          1           0        0.408471   -0.346935    0.944511
+      6          1           0       -1.917933    0.636194   -0.777569
+      7          1           0       -1.904635   -1.008705   -0.163838
+      8          1           0       -1.908471    0.346935    0.944511
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530600   0.000000
+     3  H    1.085449   2.174945   0.000000
+     4  H    1.084856   2.178867   1.755714   0.000000
+     5  H    1.085942   2.170917   1.746230   1.751060   0.000000
+     6  H    2.174945   1.085449   2.659932   2.430998   3.056837
+     7  H    2.178867   1.084856   2.430998   3.066377   2.648931
+     8  H    2.170917   1.085942   3.056837   2.648930   2.418610
+                    6          7          8
+     6  H    0.000000
+     7  H    1.755714   0.000000
+     8  H    1.746230   1.751060   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.765300    0.001379
+      2          6           0       -0.000000    0.765300    0.001379
+      3          1           0        0.649851   -1.160390    0.775845
+      4          1           0       -0.995090   -1.166388    0.162114
+      5          1           0        0.360501   -1.154321   -0.946235
+      6          1           0       -0.649851    1.160390    0.775845
+      7          1           0        0.995090    1.166388    0.162114
+      8          1           0       -0.360501    1.154321   -0.946235
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7752525          19.9995334          19.9694799
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3414885055 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.502000    0.502000   -0.497992    0.497992 Ang= 119.74 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276124706     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000153561   -0.002856075    0.001281822
+      2        6          -0.000153561    0.002856075    0.001281822
+      3        1           0.000022741    0.001659882   -0.001376566
+      4        1          -0.000353171    0.000303763    0.000454665
+      5        1           0.000056405   -0.000425272   -0.000359921
+      6        1          -0.000022741   -0.001659882   -0.001376566
+      7        1           0.000353171   -0.000303763    0.000454665
+      8        1          -0.000056405    0.000425272   -0.000359921
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002856075 RMS     0.001125899
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001774089 RMS     0.000578417
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.45D-03 DEPred=-1.50D-03 R= 9.66D-01
+ TightC=F SS=  1.41D+00  RLast= 3.80D-01 DXNew= 2.1585D+00 1.1411D+00
+ Trust test= 9.66D-01 RLast= 3.80D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01562   0.05675   0.05784   0.05923   0.14841
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16246   0.18309
+     Eigenvalues ---    0.34919   0.41098   0.47206   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478211000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.31501861D-05 EMin= 1.56158450D-02
+ Quartic linear search produced a step of  0.10512.
+ Iteration  1 RMS(Cart)=  0.00681889 RMS(Int)=  0.00006951
+ Iteration  2 RMS(Cart)=  0.00003352 RMS(Int)=  0.00006048
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006048
+ Iteration  1 RMS(Cart)=  0.00000222 RMS(Int)=  0.00000374
+ Iteration  2 RMS(Cart)=  0.00000131 RMS(Int)=  0.00000417
+ Iteration  3 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000475
+ ClnCor:  largest displacement from symmetrization is 8.25D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89242  -0.00014  -0.00059  -0.00002  -0.00061   2.89181
+    R2        2.05120   0.00000  -0.00001   0.00002   0.00001   2.05121
+    R3        2.05008   0.00009   0.00008  -0.00023  -0.00016   2.04992
+    R4        2.05213  -0.00015   0.00002  -0.00002   0.00000   2.05214
+    R5        2.05120   0.00000  -0.00001   0.00002   0.00001   2.05121
+    R6        2.05008   0.00009   0.00008  -0.00023  -0.00016   2.04992
+    R7        2.05213  -0.00015   0.00002  -0.00002   0.00000   2.05214
+    A1        1.94334   0.00014  -0.00039   0.00164   0.00112   1.94447
+    A2        1.94950  -0.00088   0.00305  -0.00450  -0.00148   1.94802
+    A3        1.93717   0.00050  -0.00312   0.00147  -0.00170   1.93547
+    A4        1.88480  -0.00023   0.00534   0.00279   0.00805   1.89285
+    A5        1.86865   0.00033  -0.00476  -0.00229  -0.00718   1.86147
+    A6        1.87690   0.00017   0.00015   0.00100   0.00118   1.87808
+    A7        1.94334   0.00014  -0.00039   0.00164   0.00112   1.94447
+    A8        1.94950  -0.00088   0.00305  -0.00450  -0.00148   1.94802
+    A9        1.93717   0.00050  -0.00312   0.00147  -0.00170   1.93547
+   A10        1.88480  -0.00023   0.00534   0.00279   0.00805   1.89285
+   A11        1.86865   0.00033  -0.00476  -0.00229  -0.00718   1.86147
+   A12        1.87690   0.00017   0.00015   0.00100   0.00118   1.87808
+    D1       -1.39626   0.00177   0.00000   0.00000   0.00000  -1.39626
+    D2        0.71252   0.00097   0.00845   0.00159   0.01007   0.72259
+    D3        2.80699   0.00093   0.00863   0.00083   0.00942   2.81640
+    D4        0.71252   0.00097   0.00845   0.00159   0.01007   0.72259
+    D5        2.82130   0.00016   0.01690   0.00318   0.02014   2.84144
+    D6       -1.36742   0.00013   0.01707   0.00242   0.01948  -1.34793
+    D7        2.80699   0.00093   0.00863   0.00083   0.00942   2.81640
+    D8       -1.36742   0.00013   0.01707   0.00242   0.01948  -1.34793
+    D9        0.72705   0.00009   0.01725   0.00166   0.01883   0.74588
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000561     0.000450     NO
+ RMS     Force            0.000251     0.000300     YES
+ Maximum Displacement     0.015275     0.001800     NO
+ RMS     Displacement     0.006821     0.001200     NO
+ Predicted change in Energy=-2.032321D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015077    0.009742   -0.004971
+      2          6           0       -1.515077   -0.009742   -0.004971
+      3          1           0        0.419542   -0.634727   -0.779098
+      4          1           0        0.401913    1.011916   -0.155755
+      5          1           0        0.407045   -0.354946    0.939824
+      6          1           0       -1.919542    0.634727   -0.779098
+      7          1           0       -1.901913   -1.011916   -0.155755
+      8          1           0       -1.907045    0.354946    0.939824
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530278   0.000000
+     3  H    1.085452   2.175462   0.000000
+     4  H    1.084772   2.177469   1.760767   0.000000
+     5  H    1.085944   2.169414   1.741588   1.751751   0.000000
+     6  H    2.175462   1.085452   2.661359   2.433102   3.057312
+     7  H    2.177469   1.084772   2.433102   3.066514   2.638785
+     8  H    2.169414   1.085944   3.057312   2.638785   2.420528
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760767   0.000000
+     8  H    1.741588   1.751751   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.765139    0.002209
+      2          6           0       -0.000000    0.765139    0.002209
+      3          1           0        0.649567   -1.161366    0.776337
+      4          1           0       -0.997167   -1.164704    0.152993
+      5          1           0        0.369649   -1.152432   -0.942586
+      6          1           0       -0.649567    1.161366    0.776337
+      7          1           0        0.997167    1.164704    0.152993
+      8          1           0       -0.369649    1.152432   -0.942586
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7367002          20.0281269          19.9671019
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3482010129 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000   -0.000340 Ang=  -0.04 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276315942     A.U. after    8 cycles
+            NFock=  8  Conv=0.44D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000038369   -0.003574409    0.001983995
+      2        6          -0.000038369    0.003574409    0.001983995
+      3        1          -0.000038851    0.002414368   -0.002025114
+      4        1           0.000077653   -0.000019987    0.000011193
+      5        1          -0.000022729    0.000039493    0.000029926
+      6        1           0.000038851   -0.002414368   -0.002025114
+      7        1          -0.000077653    0.000019987    0.000011193
+      8        1           0.000022729   -0.000039493    0.000029926
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003574409 RMS     0.001490397
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002443274 RMS     0.000721578
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    11 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.91D-05 DEPred=-2.03D-05 R= 9.41D-01
+ TightC=F SS=  1.41D+00  RLast= 4.63D-02 DXNew= 2.1585D+00 1.3905D-01
+ Trust test= 9.41D-01 RLast= 4.63D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01566   0.05661   0.05810   0.05933   0.14856
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16513   0.18867
+     Eigenvalues ---    0.34961   0.41107   0.47191   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.82880271D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98618    0.01382
+ Iteration  1 RMS(Cart)=  0.00034017 RMS(Int)=  0.00000036
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 4.25D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89181   0.00004   0.00001   0.00006   0.00006   2.89187
+    R2        2.05121  -0.00000  -0.00000  -0.00000  -0.00000   2.05121
+    R3        2.04992   0.00001   0.00000   0.00002   0.00002   2.04994
+    R4        2.05214   0.00000  -0.00000   0.00001   0.00001   2.05214
+    R5        2.05121  -0.00000  -0.00000  -0.00000  -0.00000   2.05121
+    R6        2.04992   0.00001   0.00000   0.00002   0.00002   2.04994
+    R7        2.05214   0.00000  -0.00000   0.00001   0.00001   2.05214
+    A1        1.94447  -0.00003  -0.00002  -0.00001  -0.00003   1.94444
+    A2        1.94802  -0.00032   0.00002   0.00056   0.00058   1.94860
+    A3        1.93547   0.00039   0.00002  -0.00034  -0.00031   1.93515
+    A4        1.89285  -0.00085  -0.00011  -0.00017  -0.00028   1.89257
+    A5        1.86147   0.00088   0.00010   0.00026   0.00036   1.86183
+    A6        1.87808  -0.00004  -0.00002  -0.00032  -0.00034   1.87774
+    A7        1.94447  -0.00003  -0.00002  -0.00001  -0.00003   1.94444
+    A8        1.94802  -0.00032   0.00002   0.00056   0.00058   1.94860
+    A9        1.93547   0.00039   0.00002  -0.00034  -0.00031   1.93515
+   A10        1.89285  -0.00085  -0.00011  -0.00017  -0.00028   1.89257
+   A11        1.86147   0.00088   0.00010   0.00026   0.00036   1.86183
+   A12        1.87808  -0.00004  -0.00002  -0.00032  -0.00034   1.87774
+    D1       -1.39626   0.00244  -0.00000   0.00000  -0.00000  -1.39626
+    D2        0.72259   0.00111  -0.00014   0.00017   0.00003   0.72262
+    D3        2.81640   0.00110  -0.00013  -0.00009  -0.00023   2.81618
+    D4        0.72259   0.00111  -0.00014   0.00017   0.00003   0.72262
+    D5        2.84144  -0.00023  -0.00028   0.00034   0.00006   2.84150
+    D6       -1.34793  -0.00023  -0.00027   0.00007  -0.00020  -1.34813
+    D7        2.81640   0.00110  -0.00013  -0.00009  -0.00023   2.81618
+    D8       -1.34793  -0.00023  -0.00027   0.00007  -0.00020  -1.34813
+    D9        0.74588  -0.00023  -0.00026  -0.00019  -0.00045   0.74543
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000115     0.000450     YES
+ RMS     Force            0.000042     0.000300     YES
+ Maximum Displacement     0.000899     0.001800     YES
+ RMS     Displacement     0.000340     0.001200     YES
+ Predicted change in Energy=-1.263059D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5303         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0848         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0848         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.4097         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.6132         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              110.8941         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.4521         -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.6544         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.6062         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4097         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.6132         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              110.8941         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.4521         -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.6544         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.6062         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -79.9997         -DE/DX =    0.0024              !
+ ! D2    D(3,1,2,7)             41.4015         -DE/DX =    0.0011              !
+ ! D3    D(3,1,2,8)            161.368          -DE/DX =    0.0011              !
+ ! D4    D(4,1,2,6)             41.4015         -DE/DX =    0.0011              !
+ ! D5    D(4,1,2,7)            162.8026         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            -77.2309         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)            161.368          -DE/DX =    0.0011              !
+ ! D8    D(5,1,2,7)            -77.2309         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)             42.7356         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01504933 RMS(Int)=  0.02532100
+ Iteration  2 RMS(Cart)=  0.00054024 RMS(Int)=  0.02531691
+ Iteration  3 RMS(Cart)=  0.00001245 RMS(Int)=  0.02531691
+ Iteration  4 RMS(Cart)=  0.00000036 RMS(Int)=  0.02531691
+ Iteration  1 RMS(Cart)=  0.00879113 RMS(Int)=  0.01491451
+ Iteration  2 RMS(Cart)=  0.00515730 RMS(Int)=  0.01661834
+ Iteration  3 RMS(Cart)=  0.00303017 RMS(Int)=  0.01892743
+ Iteration  4 RMS(Cart)=  0.00178180 RMS(Int)=  0.02059341
+ Iteration  5 RMS(Cart)=  0.00104819 RMS(Int)=  0.02165472
+ Iteration  6 RMS(Cart)=  0.00061677 RMS(Int)=  0.02230312
+ Iteration  7 RMS(Cart)=  0.00036297 RMS(Int)=  0.02269223
+ Iteration  8 RMS(Cart)=  0.00021362 RMS(Int)=  0.02292371
+ Iteration  9 RMS(Cart)=  0.00012573 RMS(Int)=  0.02306078
+ Iteration 10 RMS(Cart)=  0.00007400 RMS(Int)=  0.02314173
+ Iteration 11 RMS(Cart)=  0.00004356 RMS(Int)=  0.02318948
+ Iteration 12 RMS(Cart)=  0.00002564 RMS(Int)=  0.02321762
+ Iteration 13 RMS(Cart)=  0.00001509 RMS(Int)=  0.02323419
+ Iteration 14 RMS(Cart)=  0.00000888 RMS(Int)=  0.02324395
+ Iteration 15 RMS(Cart)=  0.00000523 RMS(Int)=  0.02324970
+ Iteration 16 RMS(Cart)=  0.00000308 RMS(Int)=  0.02325308
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.02325507
+ Iteration 18 RMS(Cart)=  0.00000107 RMS(Int)=  0.02325624
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02325693
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015123   -0.009138    0.012919
+      2          6           0       -1.515123    0.009138    0.012919
+      3          1           0        0.405204   -0.593457   -0.814857
+      4          1           0        0.395541    0.994019   -0.147459
+      5          1           0        0.429268   -0.370842    0.949397
+      6          1           0       -1.905204    0.593457   -0.814857
+      7          1           0       -1.895541   -0.994019   -0.147459
+      8          1           0       -1.929268    0.370842    0.949397
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530354   0.000000
+     3  H    1.085728   2.176233   0.000000
+     4  H    1.084787   2.155538   1.722090   0.000000
+     5  H    1.085972   2.191353   1.778406   1.751306   0.000000
+     6  H    2.176233   1.085728   2.597451   2.428847   3.080945
+     7  H    2.155538   1.084787   2.428847   3.033373   2.645029
+     8  H    2.191353   1.085972   3.080945   2.645029   2.472405
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722090   0.000000
+     8  H    1.778406   1.751306   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.765155    0.005742    0.005843
+      2          6           0       -0.765155    0.005742   -0.005843
+      3          1           0        1.157749   -0.822035    0.588476
+      4          1           0        1.141249   -0.154636   -0.998943
+      5          1           0        1.180854    0.942219    0.365760
+      6          1           0       -1.157749   -0.822035   -0.588476
+      7          1           0       -1.141249   -0.154636    0.998943
+      8          1           0       -1.180854    0.942219   -0.365760
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7754086          20.0796912          19.9052296
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3456112262 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.502263   -0.502263    0.497726   -0.497726 Ang=-119.70 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656881.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271056294     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000126774    0.010821092   -0.004288331
+      2        6           0.000126772   -0.010821092   -0.004288334
+      3        1          -0.000915868   -0.004088850    0.002889351
+      4        1           0.001547329    0.002075210    0.003844578
+      5        1          -0.001004884   -0.002949142   -0.002445597
+      6        1           0.000915867    0.004088848    0.002889353
+      7        1          -0.001547329   -0.002075207    0.003844578
+      8        1           0.001004886    0.002949140   -0.002445600
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.010821092 RMS     0.004067938
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004936424 RMS     0.002134301
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01565   0.05478   0.05932   0.05967   0.14882
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16521   0.18871
+     Eigenvalues ---    0.34979   0.41107   0.47191   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.48184214D-03 EMin= 1.56505547D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05176710 RMS(Int)=  0.00222272
+ Iteration  2 RMS(Cart)=  0.00212626 RMS(Int)=  0.00051128
+ Iteration  3 RMS(Cart)=  0.00000309 RMS(Int)=  0.00051128
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051128
+ Iteration  1 RMS(Cart)=  0.00001639 RMS(Int)=  0.00002813
+ Iteration  2 RMS(Cart)=  0.00000967 RMS(Int)=  0.00003135
+ Iteration  3 RMS(Cart)=  0.00000570 RMS(Int)=  0.00003571
+ Iteration  4 RMS(Cart)=  0.00000336 RMS(Int)=  0.00003886
+ Iteration  5 RMS(Cart)=  0.00000198 RMS(Int)=  0.00004087
+ Iteration  6 RMS(Cart)=  0.00000117 RMS(Int)=  0.00004211
+ Iteration  7 RMS(Cart)=  0.00000069 RMS(Int)=  0.00004285
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89195  -0.00057   0.00000  -0.00467  -0.00467   2.88728
+    R2        2.05173  -0.00033   0.00000  -0.00022  -0.00022   2.05151
+    R3        2.04995   0.00189   0.00000   0.00130   0.00130   2.05125
+    R4        2.05219  -0.00151   0.00000  -0.00043  -0.00043   2.05176
+    R5        2.05173  -0.00033   0.00000  -0.00022  -0.00022   2.05151
+    R6        2.04995   0.00189   0.00000   0.00130   0.00130   2.05125
+    R7        2.05219  -0.00151   0.00000  -0.00043  -0.00043   2.05176
+    A1        1.94516  -0.00127   0.00000  -0.00311  -0.00408   1.94109
+    A2        1.91730   0.00290   0.00000   0.02891   0.02870   1.94601
+    A3        1.96634  -0.00189   0.00000  -0.02840  -0.02886   1.93748
+    A4        1.83275   0.00246   0.00000   0.04923   0.04856   1.88131
+    A5        1.91898  -0.00139   0.00000  -0.04169  -0.04285   1.87613
+    A6        1.87733  -0.00045   0.00000   0.00118   0.00146   1.87880
+    A7        1.94516  -0.00127   0.00000  -0.00311  -0.00408   1.94109
+    A8        1.91730   0.00290   0.00000   0.02891   0.02870   1.94601
+    A9        1.96634  -0.00189   0.00000  -0.02840  -0.02886   1.93748
+   A10        1.83275   0.00246   0.00000   0.04923   0.04856   1.88131
+   A11        1.91898  -0.00139   0.00000  -0.04169  -0.04285   1.87613
+   A12        1.87733  -0.00045   0.00000   0.00118   0.00146   1.87880
+    D1       -1.22173  -0.00494   0.00000   0.00000   0.00001  -1.22173
+    D2        0.80209  -0.00089   0.00000   0.07628   0.07656   0.87865
+    D3        2.89468  -0.00070   0.00000   0.07905   0.07870   2.97338
+    D4        0.80209  -0.00089   0.00000   0.07628   0.07656   0.87865
+    D5        2.82591   0.00315   0.00000   0.15256   0.15312   2.97903
+    D6       -1.36468   0.00335   0.00000   0.15533   0.15525  -1.20942
+    D7        2.89468  -0.00070   0.00000   0.07905   0.07870   2.97338
+    D8       -1.36468   0.00335   0.00000   0.15533   0.15525  -1.20942
+    D9        0.72792   0.00354   0.00000   0.15810   0.15739   0.88531
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003000     0.000450     NO
+ RMS     Force            0.001591     0.000300     NO
+ Maximum Displacement     0.121398     0.001800     NO
+ RMS     Displacement     0.051714     0.001200     NO
+ Predicted change in Energy=-1.404349D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013901    0.007864   -0.001218
+      2          6           0       -1.513901   -0.007864   -0.001218
+      3          1           0        0.412722   -0.568538   -0.830228
+      4          1           0        0.401313    1.018531   -0.083218
+      5          1           0        0.407608   -0.422257    0.914663
+      6          1           0       -1.912722    0.568538   -0.830228
+      7          1           0       -1.901313   -1.018531   -0.083218
+      8          1           0       -1.907608    0.422257    0.914663
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527883   0.000000
+     3  H    1.085613   2.171057   0.000000
+     4  H    1.085477   2.174455   1.754121   0.000000
+     5  H    1.085747   2.168584   1.751019   1.752619   0.000000
+     6  H    2.171057   1.085613   2.588558   2.472909   3.067613
+     7  H    2.174455   1.085477   2.472909   3.074363   2.585039
+     8  H    2.168584   1.085747   3.067613   2.585039   2.464433
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754121   0.000000
+     8  H    1.751019   1.752619   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.763941   -0.000541
+      2          6           0       -0.000000   -0.763941   -0.000541
+      3          1           0        0.580476    1.156808   -0.829551
+      4          1           0       -1.006625    1.161737   -0.082541
+      5          1           0        0.434151    1.153200    0.915339
+      6          1           0       -0.580476   -1.156808   -0.829551
+      7          1           0        1.006625   -1.161737   -0.082541
+      8          1           0       -0.434151   -1.153200    0.915339
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6289843          20.0591210          20.0496317
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3753338523 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.501852   -0.501852   -0.498142   -0.498142 Ang=-119.75 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284442471     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000263568   -0.001573531    0.000387919
+      2        6          -0.000263568    0.001573531    0.000387919
+      3        1           0.000103891    0.000834325   -0.000513409
+      4        1          -0.000383198    0.000072428    0.000427925
+      5        1           0.000228441   -0.000341399   -0.000302435
+      6        1          -0.000103891   -0.000834325   -0.000513409
+      7        1           0.000383198   -0.000072428    0.000427925
+      8        1          -0.000228441    0.000341399   -0.000302435
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001573531 RMS     0.000595948
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000890386 RMS     0.000365060
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.34D-03 DEPred=-1.40D-03 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 3.64D-01 DXNew= 2.1585D+00 1.0912D+00
+ Trust test= 9.53D-01 RLast= 3.64D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01640   0.05718   0.05778   0.05934   0.14862
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16546   0.19210
+     Eigenvalues ---    0.34978   0.41106   0.47179   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.39321356D-05 EMin= 1.63974042D-02
+ Quartic linear search produced a step of  0.07753.
+ Iteration  1 RMS(Cart)=  0.00527274 RMS(Int)=  0.00004523
+ Iteration  2 RMS(Cart)=  0.00001993 RMS(Int)=  0.00004050
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004050
+ Iteration  1 RMS(Cart)=  0.00000166 RMS(Int)=  0.00000285
+ Iteration  2 RMS(Cart)=  0.00000098 RMS(Int)=  0.00000317
+ ClnCor:  largest displacement from symmetrization is 4.65D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88728   0.00020  -0.00036   0.00075   0.00039   2.88767
+    R2        2.05151  -0.00001  -0.00002  -0.00005  -0.00007   2.05144
+    R3        2.05125  -0.00010   0.00010  -0.00058  -0.00048   2.05078
+    R4        2.05176  -0.00004  -0.00003   0.00018   0.00014   2.05191
+    R5        2.05151  -0.00001  -0.00002  -0.00005  -0.00007   2.05144
+    R6        2.05125  -0.00010   0.00010  -0.00058  -0.00048   2.05078
+    R7        2.05176  -0.00004  -0.00003   0.00018   0.00014   2.05191
+    A1        1.94109   0.00022  -0.00032   0.00172   0.00132   1.94241
+    A2        1.94601  -0.00073   0.00223  -0.00392  -0.00171   1.94430
+    A3        1.93748   0.00052  -0.00224   0.00217  -0.00010   1.93737
+    A4        1.88131  -0.00000   0.00376   0.00258   0.00629   1.88761
+    A5        1.87613  -0.00007  -0.00332  -0.00281  -0.00622   1.86991
+    A6        1.87880   0.00007   0.00011   0.00026   0.00040   1.87919
+    A7        1.94109   0.00022  -0.00032   0.00172   0.00132   1.94241
+    A8        1.94601  -0.00073   0.00223  -0.00392  -0.00171   1.94430
+    A9        1.93748   0.00052  -0.00224   0.00217  -0.00010   1.93737
+   A10        1.88131  -0.00000   0.00376   0.00258   0.00629   1.88761
+   A11        1.87613  -0.00007  -0.00332  -0.00281  -0.00622   1.86991
+   A12        1.87880   0.00007   0.00011   0.00026   0.00040   1.87919
+    D1       -1.22173   0.00089   0.00000   0.00000   0.00000  -1.22172
+    D2        0.87865   0.00054   0.00594   0.00179   0.00775   0.88641
+    D3        2.97338   0.00049   0.00610   0.00096   0.00704   2.98042
+    D4        0.87865   0.00054   0.00594   0.00179   0.00775   0.88641
+    D5        2.97903   0.00019   0.01187   0.00359   0.01550   2.99453
+    D6       -1.20942   0.00014   0.01204   0.00276   0.01479  -1.19464
+    D7        2.97338   0.00049   0.00610   0.00096   0.00704   2.98042
+    D8       -1.20942   0.00014   0.01204   0.00276   0.01479  -1.19464
+    D9        0.88531   0.00009   0.01220   0.00192   0.01407   0.89938
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000567     0.000450     NO
+ RMS     Force            0.000258     0.000300     YES
+ Maximum Displacement     0.012209     0.001800     NO
+ RMS     Displacement     0.005274     0.001200     NO
+ Predicted change in Energy=-1.414158D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013999    0.008277   -0.002530
+      2          6           0       -1.513999   -0.008277   -0.002530
+      3          1           0        0.414454   -0.567577   -0.831087
+      4          1           0        0.399032    1.020182   -0.076757
+      5          1           0        0.407932   -0.428113    0.910374
+      6          1           0       -1.914454    0.567577   -0.831087
+      7          1           0       -1.899032   -1.020182   -0.076757
+      8          1           0       -1.907932    0.428113    0.910374
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528088   0.000000
+     3  H    1.085577   2.172155   0.000000
+     4  H    1.085225   2.173229   1.757905   0.000000
+     5  H    1.085823   2.168750   1.747048   1.752731   0.000000
+     6  H    2.172155   1.085577   2.590827   2.475092   3.068805
+     7  H    2.173229   1.085225   2.475092   3.073139   2.578189
+     8  H    2.168750   1.085823   3.068805   2.578189   2.469079
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757905   0.000000
+     8  H    1.747048   1.752731   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764044   -0.001124
+      2          6           0       -0.000000   -0.764044   -0.001124
+      3          1           0        0.580158    1.158237   -0.829681
+      4          1           0       -1.007676    1.160016   -0.075352
+      5          1           0        0.440631    1.153227    0.911779
+      6          1           0       -0.580158   -1.158237   -0.829681
+      7          1           0        1.007676   -1.160016   -0.075352
+      8          1           0       -0.440631   -1.153227    0.911779
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6293276          20.0690128          20.0357619
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748391743 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000183 Ang=   0.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577839     A.U. after    7 cycles
+            NFock=  7  Conv=0.98D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000032081   -0.002090982    0.000973186
+      2        6          -0.000032081    0.002090982    0.000973186
+      3        1          -0.000020865    0.001450533   -0.001016926
+      4        1           0.000042449   -0.000038414    0.000005017
+      5        1          -0.000004513    0.000008563    0.000038724
+      6        1           0.000020865   -0.001450533   -0.001016926
+      7        1          -0.000042449    0.000038414    0.000005017
+      8        1           0.000004513   -0.000008563    0.000038724
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002090982 RMS     0.000839833
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001370316 RMS     0.000405336
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    12 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.35D-05 DEPred=-1.41D-05 R= 9.57D-01
+ TightC=F SS=  1.41D+00  RLast= 3.55D-02 DXNew= 2.1585D+00 1.0657D-01
+ Trust test= 9.57D-01 RLast= 3.55D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01630   0.05708   0.05791   0.05940   0.14859
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16683   0.19930
+     Eigenvalues ---    0.34913   0.41114   0.47182   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.14759809D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99307    0.00693
+ Iteration  1 RMS(Cart)=  0.00019455 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000111
+ ClnCor:  largest displacement from symmetrization is 4.71D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88767   0.00004  -0.00000   0.00009   0.00009   2.88776
+    R2        2.05144  -0.00000   0.00000   0.00000   0.00000   2.05144
+    R3        2.05078  -0.00002   0.00000  -0.00005  -0.00005   2.05073
+    R4        2.05191   0.00003  -0.00000   0.00006   0.00006   2.05196
+    R5        2.05144  -0.00000   0.00000   0.00000   0.00000   2.05144
+    R6        2.05078  -0.00002   0.00000  -0.00005  -0.00005   2.05073
+    R7        2.05191   0.00003  -0.00000   0.00006   0.00006   2.05196
+    A1        1.94241  -0.00002  -0.00001  -0.00003  -0.00004   1.94237
+    A2        1.94430  -0.00017   0.00001   0.00036   0.00038   1.94467
+    A3        1.93737   0.00021   0.00000  -0.00019  -0.00019   1.93719
+    A4        1.88761  -0.00049  -0.00004  -0.00012  -0.00016   1.88744
+    A5        1.86991   0.00049   0.00004   0.00013   0.00017   1.87008
+    A6        1.87919  -0.00003  -0.00000  -0.00017  -0.00017   1.87902
+    A7        1.94241  -0.00002  -0.00001  -0.00003  -0.00004   1.94237
+    A8        1.94430  -0.00017   0.00001   0.00036   0.00038   1.94467
+    A9        1.93737   0.00021   0.00000  -0.00019  -0.00019   1.93719
+   A10        1.88761  -0.00049  -0.00004  -0.00012  -0.00016   1.88744
+   A11        1.86991   0.00049   0.00004   0.00013   0.00017   1.87008
+   A12        1.87919  -0.00003  -0.00000  -0.00017  -0.00017   1.87902
+    D1       -1.22172   0.00137  -0.00000   0.00000  -0.00000  -1.22173
+    D2        0.88641   0.00062  -0.00005   0.00008   0.00002   0.88643
+    D3        2.98042   0.00062  -0.00005  -0.00002  -0.00007   2.98035
+    D4        0.88641   0.00062  -0.00005   0.00008   0.00002   0.88643
+    D5        2.99453  -0.00013  -0.00011   0.00015   0.00004   2.99458
+    D6       -1.19464  -0.00013  -0.00010   0.00006  -0.00004  -1.19468
+    D7        2.98042   0.00062  -0.00005  -0.00002  -0.00007   2.98035
+    D8       -1.19464  -0.00013  -0.00010   0.00006  -0.00004  -1.19468
+    D9        0.89938  -0.00013  -0.00010  -0.00004  -0.00013   0.89924
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000078     0.000450     YES
+ RMS     Force            0.000030     0.000300     YES
+ Maximum Displacement     0.000541     0.001800     YES
+ RMS     Displacement     0.000195     0.001200     YES
+ Predicted change in Energy=-4.730939D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0852         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2919         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.3999         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              111.0033         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              108.1518         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              107.1379         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.6699         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2919         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.3999         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              111.0033         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              108.1518         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              107.1379         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.6699         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -69.9996         -DE/DX =    0.0014              !
+ ! D2    D(3,1,2,7)             50.7873         -DE/DX =    0.0006              !
+ ! D3    D(3,1,2,8)            170.7654         -DE/DX =    0.0006              !
+ ! D4    D(4,1,2,6)             50.7873         -DE/DX =    0.0006              !
+ ! D5    D(4,1,2,7)            171.5742         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)            -68.4477         -DE/DX =   -0.0001              !
+ ! D7    D(5,1,2,6)            170.7654         -DE/DX =    0.0006              !
+ ! D8    D(5,1,2,7)            -68.4477         -DE/DX =   -0.0001              !
+ ! D9    D(5,1,2,8)             51.5305         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01474691 RMS(Int)=  0.02533107
+ Iteration  2 RMS(Cart)=  0.00055991 RMS(Int)=  0.02532693
+ Iteration  3 RMS(Cart)=  0.00001232 RMS(Int)=  0.02532693
+ Iteration  4 RMS(Cart)=  0.00000038 RMS(Int)=  0.02532693
+ Iteration  1 RMS(Cart)=  0.00862150 RMS(Int)=  0.01493114
+ Iteration  2 RMS(Cart)=  0.00506217 RMS(Int)=  0.01663601
+ Iteration  3 RMS(Cart)=  0.00297650 RMS(Int)=  0.01894881
+ Iteration  4 RMS(Cart)=  0.00175139 RMS(Int)=  0.02061872
+ Iteration  5 RMS(Cart)=  0.00103092 RMS(Int)=  0.02168321
+ Iteration  6 RMS(Cart)=  0.00060695 RMS(Int)=  0.02233393
+ Iteration  7 RMS(Cart)=  0.00035738 RMS(Int)=  0.02272466
+ Iteration  8 RMS(Cart)=  0.00021044 RMS(Int)=  0.02295722
+ Iteration  9 RMS(Cart)=  0.00012393 RMS(Int)=  0.02309500
+ Iteration 10 RMS(Cart)=  0.00007298 RMS(Int)=  0.02317642
+ Iteration 11 RMS(Cart)=  0.00004298 RMS(Int)=  0.02322447
+ Iteration 12 RMS(Cart)=  0.00002531 RMS(Int)=  0.02325279
+ Iteration 13 RMS(Cart)=  0.00001490 RMS(Int)=  0.02326949
+ Iteration 14 RMS(Cart)=  0.00000878 RMS(Int)=  0.02327932
+ Iteration 15 RMS(Cart)=  0.00000517 RMS(Int)=  0.02328512
+ Iteration 16 RMS(Cart)=  0.00000304 RMS(Int)=  0.02328853
+ Iteration 17 RMS(Cart)=  0.00000179 RMS(Int)=  0.02329054
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.02329172
+ Iteration 19 RMS(Cart)=  0.00000062 RMS(Int)=  0.02329242
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014000   -0.011815    0.013280
+      2          6           0       -1.514000    0.011815    0.013280
+      3          1           0        0.401361   -0.523550   -0.862586
+      4          1           0        0.394247    1.001214   -0.069508
+      5          1           0        0.427707   -0.445373    0.918814
+      6          1           0       -1.901361    0.523550   -0.862586
+      7          1           0       -1.894247   -1.001214   -0.069508
+      8          1           0       -1.927707    0.445373    0.918814
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528183   0.000000
+     3  H    1.085847   2.173100   0.000000
+     4  H    1.085205   2.151086   1.718699   0.000000
+     5  H    1.085872   2.190716   1.783310   1.752288   0.000000
+     6  H    2.173100   1.085847   2.529614   2.475268   3.088164
+     7  H    2.151086   1.085205   2.475268   3.040876   2.584030
+     8  H    2.190716   1.085872   3.088164   2.584030   2.518214
+                    6          7          8
+     6  H    0.000000
+     7  H    1.718699   0.000000
+     8  H    1.783310   1.752288   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764091    0.005902
+      2          6           0       -0.000000   -0.764091    0.005902
+      3          1           0        0.505684    1.159319   -0.869964
+      4          1           0       -1.018787    1.128629   -0.076886
+      5          1           0        0.427109    1.184452    0.911436
+      6          1           0       -0.505684   -1.159319   -0.869964
+      7          1           0        1.018787   -1.128629   -0.076886
+      8          1           0       -0.427109   -1.184452    0.911436
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6831265          20.1412720          19.9520110
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3729447614 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999960    0.000000    0.000000   -0.008901 Ang=  -1.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2274685783     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000051854    0.013105912   -0.004524135
+      2        6          -0.000051854   -0.013105912   -0.004524135
+      3        1          -0.000873333   -0.005507888    0.003249524
+      4        1           0.001637710    0.001784264    0.003933106
+      5        1          -0.001021460   -0.002684656   -0.002658495
+      6        1           0.000873333    0.005507888    0.003249524
+      7        1          -0.001637710   -0.001784264    0.003933106
+      8        1           0.001021460    0.002684656   -0.002658495
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013105912 RMS     0.004748225
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.006041341 RMS     0.002365037
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01628   0.05455   0.05939   0.06009   0.14879
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16693   0.19942
+     Eigenvalues ---    0.34924   0.41115   0.47182   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.34329782D-03 EMin= 1.62793410D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04916753 RMS(Int)=  0.00199805
+ Iteration  2 RMS(Cart)=  0.00192580 RMS(Int)=  0.00045887
+ Iteration  3 RMS(Cart)=  0.00000258 RMS(Int)=  0.00045886
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045886
+ Iteration  1 RMS(Cart)=  0.00001247 RMS(Int)=  0.00002184
+ Iteration  2 RMS(Cart)=  0.00000736 RMS(Int)=  0.00002434
+ Iteration  3 RMS(Cart)=  0.00000434 RMS(Int)=  0.00002773
+ Iteration  4 RMS(Cart)=  0.00000256 RMS(Int)=  0.00003017
+ Iteration  5 RMS(Cart)=  0.00000151 RMS(Int)=  0.00003174
+ Iteration  6 RMS(Cart)=  0.00000089 RMS(Int)=  0.00003269
+ ClnCor:  largest displacement from symmetrization is 3.78D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88785  -0.00031   0.00000  -0.00246  -0.00246   2.88538
+    R2        2.05195  -0.00034   0.00000  -0.00034  -0.00034   2.05161
+    R3        2.05074   0.00194   0.00000   0.00095   0.00095   2.05169
+    R4        2.05200  -0.00153   0.00000  -0.00037  -0.00037   2.05163
+    R5        2.05195  -0.00034   0.00000  -0.00034  -0.00034   2.05161
+    R6        2.05074   0.00194   0.00000   0.00095   0.00095   2.05169
+    R7        2.05200  -0.00153   0.00000  -0.00037  -0.00037   2.05163
+    A1        1.94333  -0.00117   0.00000  -0.00212  -0.00299   1.94034
+    A2        1.91337   0.00319   0.00000   0.02743   0.02723   1.94061
+    A3        1.96830  -0.00211   0.00000  -0.02603  -0.02644   1.94186
+    A4        1.82699   0.00277   0.00000   0.04719   0.04657   1.87356
+    A5        1.92685  -0.00173   0.00000  -0.04089  -0.04191   1.88494
+    A6        1.87847  -0.00048   0.00000   0.00091   0.00116   1.87962
+    A7        1.94333  -0.00117   0.00000  -0.00212  -0.00299   1.94034
+    A8        1.91337   0.00319   0.00000   0.02743   0.02723   1.94061
+    A9        1.96830  -0.00211   0.00000  -0.02603  -0.02644   1.94186
+   A10        1.82699   0.00277   0.00000   0.04719   0.04657   1.87356
+   A11        1.92685  -0.00173   0.00000  -0.04089  -0.04191   1.88494
+   A12        1.87847  -0.00048   0.00000   0.00091   0.00116   1.87962
+    D1       -1.04720  -0.00604   0.00000   0.00000   0.00001  -1.04719
+    D2        0.96611  -0.00142   0.00000   0.07286   0.07312   1.03923
+    D3        3.05872  -0.00121   0.00000   0.07593   0.07562   3.13433
+    D4        0.96611  -0.00142   0.00000   0.07286   0.07312   1.03923
+    D5        2.97943   0.00320   0.00000   0.14572   0.14622   3.12565
+    D6       -1.21116   0.00342   0.00000   0.14878   0.14872  -1.06244
+    D7        3.05872  -0.00121   0.00000   0.07593   0.07562   3.13433
+    D8       -1.21116   0.00342   0.00000   0.14878   0.14872  -1.06244
+    D9        0.88145   0.00363   0.00000   0.15185   0.15122   1.03267
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002956     0.000450     NO
+ RMS     Force            0.001585     0.000300     NO
+ Maximum Displacement     0.118428     0.001800     NO
+ RMS     Displacement     0.049126     0.001200     NO
+ Predicted change in Energy=-1.313766D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013422    0.005084    0.001233
+      2          6           0       -1.513422   -0.005084    0.001233
+      3          1           0        0.408918   -0.498478   -0.875512
+      4          1           0        0.399091    1.019950   -0.006839
+      5          1           0        0.410411   -0.491798    0.881118
+      6          1           0       -1.908918    0.498478   -0.875512
+      7          1           0       -1.899091   -1.019950   -0.006839
+      8          1           0       -1.910411    0.491798    0.881118
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.526879   0.000000
+     3  H    1.085667   2.169680   0.000000
+     4  H    1.085706   2.169900   1.749375   0.000000
+     5  H    1.085675   2.170765   1.756643   1.753276   0.000000
+     6  H    2.169680   1.085667   2.523150   2.520601   3.073383
+     7  H    2.169900   1.085706   2.520601   3.072920   2.530062
+     8  H    2.170765   1.085675   3.073383   2.530062   2.520650
+                    6          7          8
+     6  H    0.000000
+     7  H    1.749375   0.000000
+     8  H    1.756643   1.753276   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763439    0.000548
+      2          6           0       -0.000000   -0.763439    0.000548
+      3          1           0        0.506185    1.155573   -0.876196
+      4          1           0       -1.012275    1.155858   -0.007524
+      5          1           0        0.499515    1.157110    0.880433
+      6          1           0       -0.506185   -1.155573   -0.876196
+      7          1           0        1.012275   -1.155858   -0.007524
+      8          1           0       -0.499515   -1.157110    0.880433
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5805171          20.0895935          20.0694787
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3876557706 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999972   -0.000000    0.000000    0.007487 Ang=   0.86 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287429506     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000304022    0.000814164   -0.000471726
+      2        6          -0.000304022   -0.000814164   -0.000471726
+      3        1           0.000029944   -0.000598448    0.000408187
+      4        1          -0.000138434    0.000108159    0.000453394
+      5        1           0.000105459   -0.000222959   -0.000389855
+      6        1          -0.000029944    0.000598448    0.000408187
+      7        1           0.000138434   -0.000108159    0.000453394
+      8        1          -0.000105459    0.000222959   -0.000389855
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000814164 RMS     0.000403394
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000523967 RMS     0.000238036
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.27D-03 DEPred=-1.31D-03 R= 9.70D-01
+ TightC=F SS=  1.41D+00  RLast= 3.48D-01 DXNew= 2.1585D+00 1.0452D+00
+ Trust test= 9.70D-01 RLast= 3.48D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01683   0.05736   0.05772   0.05937   0.14866
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16691   0.20120
+     Eigenvalues ---    0.34933   0.41115   0.47089   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.64058781D-06 EMin= 1.68287413D-02
+ Quartic linear search produced a step of  0.09218.
+ Iteration  1 RMS(Cart)=  0.00513002 RMS(Int)=  0.00004866
+ Iteration  2 RMS(Cart)=  0.00001965 RMS(Int)=  0.00004454
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004454
+ Iteration  1 RMS(Cart)=  0.00000169 RMS(Int)=  0.00000296
+ Iteration  2 RMS(Cart)=  0.00000100 RMS(Int)=  0.00000330
+ ClnCor:  largest displacement from symmetrization is 2.28D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88538   0.00030  -0.00023   0.00105   0.00082   2.88621
+    R2        2.05161  -0.00004  -0.00003  -0.00010  -0.00013   2.05148
+    R3        2.05169   0.00005   0.00009  -0.00031  -0.00022   2.05146
+    R4        2.05163  -0.00018  -0.00003  -0.00011  -0.00014   2.05148
+    R5        2.05161  -0.00004  -0.00003  -0.00010  -0.00013   2.05148
+    R6        2.05169   0.00005   0.00009  -0.00031  -0.00022   2.05146
+    R7        2.05163  -0.00018  -0.00003  -0.00011  -0.00014   2.05148
+    A1        1.94034   0.00007  -0.00028   0.00090   0.00054   1.94088
+    A2        1.94061  -0.00015   0.00251  -0.00229   0.00019   1.94080
+    A3        1.94186   0.00013  -0.00244   0.00158  -0.00090   1.94096
+    A4        1.87356   0.00038   0.00429   0.00160   0.00583   1.87939
+    A5        1.88494  -0.00042  -0.00386  -0.00161  -0.00557   1.87938
+    A6        1.87962  -0.00002   0.00011  -0.00020  -0.00007   1.87956
+    A7        1.94034   0.00007  -0.00028   0.00090   0.00054   1.94088
+    A8        1.94061  -0.00015   0.00251  -0.00229   0.00019   1.94080
+    A9        1.94186   0.00013  -0.00244   0.00158  -0.00090   1.94096
+   A10        1.87356   0.00038   0.00429   0.00160   0.00583   1.87939
+   A11        1.88494  -0.00042  -0.00386  -0.00161  -0.00557   1.87938
+   A12        1.87962  -0.00002   0.00011  -0.00020  -0.00007   1.87956
+    D1       -1.04719  -0.00052   0.00000   0.00000   0.00000  -1.04719
+    D2        1.03923  -0.00009   0.00674   0.00109   0.00786   1.04708
+    D3        3.13433  -0.00013   0.00697   0.00036   0.00730  -3.14156
+    D4        1.03923  -0.00009   0.00674   0.00109   0.00786   1.04708
+    D5        3.12565   0.00034   0.01348   0.00218   0.01571   3.14136
+    D6       -1.06244   0.00030   0.01371   0.00145   0.01515  -1.04728
+    D7        3.13433  -0.00013   0.00697   0.00036   0.00730  -3.14156
+    D8       -1.06244   0.00030   0.01371   0.00145   0.01515  -1.04728
+    D9        1.03267   0.00026   0.01394   0.00071   0.01459   1.04726
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000302     0.000450     YES
+ RMS     Force            0.000184     0.000300     YES
+ Maximum Displacement     0.012776     0.001800     NO
+ RMS     Displacement     0.005130     0.001200     NO
+ Predicted change in Energy=-1.210238D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013633    0.006077    0.000042
+      2          6           0       -1.513633   -0.006077    0.000042
+      3          1           0        0.410300   -0.496830   -0.876466
+      4          1           0        0.398139    1.021290   -0.000078
+      5          1           0        0.410384   -0.496844    0.876502
+      6          1           0       -1.910300    0.496830   -0.876466
+      7          1           0       -1.898139   -1.021290   -0.000078
+      8          1           0       -1.910384    0.496844    0.876502
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527315   0.000000
+     3  H    1.085599   2.170397   0.000000
+     4  H    1.085588   2.170336   1.752966   0.000000
+     5  H    1.085599   2.170456   1.752968   1.753076   0.000000
+     6  H    2.170397   1.085599   2.524389   2.524283   3.073412
+     7  H    2.170336   1.085588   2.524283   3.073277   2.524424
+     8  H    2.170456   1.085599   3.073412   2.524424   2.524556
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752966   0.000000
+     8  H    1.752968   1.753076   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763657    0.000018
+      2          6           0        0.000000   -0.763657    0.000018
+      3          1           0        0.506048    1.156309   -0.876489
+      4          1           0       -1.012121    1.156230   -0.000101
+      5          1           0        0.506063    1.156394    0.876479
+      6          1           0       -0.506048   -1.156309   -0.876489
+      7          1           0        1.012121   -1.156230   -0.000101
+      8          1           0       -0.506063   -1.156394    0.876479
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5899321          20.0720930          20.0718948
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3843310162 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000440 Ang=   0.05 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287550063     A.U. after    7 cycles
+            NFock=  7  Conv=0.74D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000013685    0.000006306   -0.000014126
+      2        6          -0.000013685   -0.000006306   -0.000014126
+      3        1           0.000006214    0.000001423    0.000001742
+      4        1           0.000024095   -0.000002721    0.000011974
+      5        1           0.000005792    0.000013259    0.000000410
+      6        1          -0.000006214   -0.000001423    0.000001742
+      7        1          -0.000024095    0.000002721    0.000011974
+      8        1          -0.000005792   -0.000013259    0.000000410
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000024095 RMS     0.000010844
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000049930 RMS     0.000014601
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    13 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.21D-05 DEPred=-1.21D-05 R= 9.96D-01
+ TightC=F SS=  1.41D+00  RLast= 3.58D-02 DXNew= 2.1585D+00 1.0741D-01
+ Trust test= 9.96D-01 RLast= 3.58D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01684   0.05754   0.05755   0.05938   0.14863
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16708   0.20235
+     Eigenvalues ---    0.34798   0.41122   0.47069   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.12555719D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00563   -0.00563
+ Iteration  1 RMS(Cart)=  0.00010521 RMS(Int)=  0.00000002
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
+ Iteration  1 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000103
+ ClnCor:  largest displacement from symmetrization is 3.45D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88621   0.00005   0.00000   0.00010   0.00011   2.88632
+    R2        2.05148   0.00000  -0.00000   0.00000   0.00000   2.05148
+    R3        2.05146   0.00001  -0.00000   0.00001   0.00001   2.05147
+    R4        2.05148  -0.00000  -0.00000  -0.00001  -0.00001   2.05148
+    R5        2.05148   0.00000  -0.00000   0.00000   0.00000   2.05148
+    R6        2.05146   0.00001  -0.00000   0.00001   0.00001   2.05147
+    R7        2.05148  -0.00000  -0.00000  -0.00001  -0.00001   2.05148
+    A1        1.94088   0.00000   0.00000   0.00005   0.00005   1.94093
+    A2        1.94080   0.00003   0.00000   0.00014   0.00014   1.94094
+    A3        1.94096   0.00000  -0.00001  -0.00000  -0.00001   1.94095
+    A4        1.87939  -0.00001   0.00003  -0.00005  -0.00001   1.87937
+    A5        1.87938  -0.00000  -0.00003   0.00002  -0.00001   1.87937
+    A6        1.87956  -0.00002  -0.00000  -0.00017  -0.00017   1.87939
+    A7        1.94088   0.00000   0.00000   0.00005   0.00005   1.94093
+    A8        1.94080   0.00003   0.00000   0.00014   0.00014   1.94094
+    A9        1.94096   0.00000  -0.00001  -0.00000  -0.00001   1.94095
+   A10        1.87939  -0.00001   0.00003  -0.00005  -0.00001   1.87937
+   A11        1.87938  -0.00000  -0.00003   0.00002  -0.00001   1.87937
+   A12        1.87956  -0.00002  -0.00000  -0.00017  -0.00017   1.87939
+    D1       -1.04719  -0.00000   0.00000   0.00000  -0.00000  -1.04719
+    D2        1.04708   0.00000   0.00004   0.00006   0.00011   1.04719
+    D3       -3.14156  -0.00000   0.00004  -0.00006  -0.00002  -3.14158
+    D4        1.04708   0.00000   0.00004   0.00006   0.00011   1.04719
+    D5        3.14136   0.00001   0.00009   0.00013   0.00022   3.14157
+    D6       -1.04728   0.00000   0.00009   0.00001   0.00009  -1.04719
+    D7       -3.14156  -0.00000   0.00004  -0.00006  -0.00002  -3.14158
+    D8       -1.04728   0.00000   0.00009   0.00001   0.00009  -1.04719
+    D9        1.04726  -0.00000   0.00008  -0.00012  -0.00004   1.04723
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000050     0.000450     YES
+ RMS     Force            0.000015     0.000300     YES
+ Maximum Displacement     0.000276     0.001800     YES
+ RMS     Displacement     0.000105     0.001200     YES
+ Predicted change in Energy=-1.286838D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2041         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1999         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.2089         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6809         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.6803         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6907         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2041         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1999         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.2089         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6809         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.6803         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6907         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -59.9996         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)             59.9934         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)           -179.9979         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)             59.9934         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)            179.9864         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)            -60.0049         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)           -179.9979         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)            -60.0049         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)             60.0037         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01445819 RMS(Int)=  0.02533587
+ Iteration  2 RMS(Cart)=  0.00057758 RMS(Int)=  0.02533169
+ Iteration  3 RMS(Cart)=  0.00001211 RMS(Int)=  0.02533169
+ Iteration  4 RMS(Cart)=  0.00000039 RMS(Int)=  0.02533169
+ Iteration  1 RMS(Cart)=  0.00845958 RMS(Int)=  0.01493776
+ Iteration  2 RMS(Cart)=  0.00497038 RMS(Int)=  0.01664294
+ Iteration  3 RMS(Cart)=  0.00292376 RMS(Int)=  0.01895704
+ Iteration  4 RMS(Cart)=  0.00172080 RMS(Int)=  0.02062814
+ Iteration  5 RMS(Cart)=  0.00101307 RMS(Int)=  0.02169348
+ Iteration  6 RMS(Cart)=  0.00059649 RMS(Int)=  0.02234476
+ Iteration  7 RMS(Cart)=  0.00035124 RMS(Int)=  0.02273582
+ Iteration  8 RMS(Cart)=  0.00020684 RMS(Int)=  0.02296858
+ Iteration  9 RMS(Cart)=  0.00012180 RMS(Int)=  0.02310649
+ Iteration 10 RMS(Cart)=  0.00007173 RMS(Int)=  0.02318798
+ Iteration 11 RMS(Cart)=  0.00004224 RMS(Int)=  0.02323607
+ Iteration 12 RMS(Cart)=  0.00002488 RMS(Int)=  0.02326443
+ Iteration 13 RMS(Cart)=  0.00001465 RMS(Int)=  0.02328114
+ Iteration 14 RMS(Cart)=  0.00000863 RMS(Int)=  0.02329098
+ Iteration 15 RMS(Cart)=  0.00000508 RMS(Int)=  0.02329678
+ Iteration 16 RMS(Cart)=  0.00000299 RMS(Int)=  0.02330019
+ Iteration 17 RMS(Cart)=  0.00000176 RMS(Int)=  0.02330220
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.02330339
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.02330409
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013563   -0.015119    0.013629
+      2          6           0       -1.513563    0.015119    0.013629
+      3          1           0        0.399107   -0.450455   -0.903395
+      4          1           0        0.394611    1.001378    0.006108
+      5          1           0        0.427669   -0.515232    0.883658
+      6          1           0       -1.899107    0.450455   -0.903395
+      7          1           0       -1.894611   -1.001378    0.006108
+      8          1           0       -1.927669    0.515232    0.883658
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527425   0.000000
+     3  H    1.085861   2.171635   0.000000
+     4  H    1.085597   2.147997   1.713195   0.000000
+     5  H    1.085610   2.192397   1.788456   1.752510   0.000000
+     6  H    2.171635   1.085861   2.468486   2.528211   3.088689
+     7  H    2.147997   1.085597   2.528211   3.041639   2.529706
+     8  H    2.192397   1.085610   3.088689   2.529706   2.570889
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713195   0.000000
+     8  H    1.788456   1.752510   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763713    0.006057
+      2          6           0        0.000000   -0.763713    0.006057
+      3          1           0        0.427618    1.157799   -0.910967
+      4          1           0       -1.023842    1.124562   -0.001463
+      5          1           0        0.491817    1.187638    0.876087
+      6          1           0       -0.427618   -1.157799   -0.910967
+      7          1           0        1.023842   -1.124562   -0.001463
+      8          1           0       -0.491817   -1.187638    0.876087
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6652871          20.1657156          19.9645199
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3831527155 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999956    0.000000   -0.000000   -0.009392 Ang=  -1.08 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271804114     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000287697    0.015904383   -0.004747508
+      2        6          -0.000287697   -0.015904383   -0.004747508
+      3        1          -0.000793179   -0.007312851    0.003542316
+      4        1           0.001707414    0.001508762    0.004048495
+      5        1          -0.001043307   -0.002434848   -0.002843304
+      6        1           0.000793179    0.007312851    0.003542316
+      7        1          -0.001707414   -0.001508762    0.004048495
+      8        1           0.001043307    0.002434848   -0.002843304
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015904383 RMS     0.005619232
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007416894 RMS     0.002681609
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01682   0.05412   0.05936   0.06050   0.14871
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16718   0.20253
+     Eigenvalues ---    0.34801   0.41122   0.47069   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478291000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.26724517D-03 EMin= 1.68153180D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04751436 RMS(Int)=  0.00184962
+ Iteration  2 RMS(Cart)=  0.00179828 RMS(Int)=  0.00042291
+ Iteration  3 RMS(Cart)=  0.00000225 RMS(Int)=  0.00042290
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042290
+ Iteration  1 RMS(Cart)=  0.00000689 RMS(Int)=  0.00001230
+ Iteration  2 RMS(Cart)=  0.00000406 RMS(Int)=  0.00001370
+ Iteration  3 RMS(Cart)=  0.00000240 RMS(Int)=  0.00001561
+ Iteration  4 RMS(Cart)=  0.00000141 RMS(Int)=  0.00001699
+ Iteration  5 RMS(Cart)=  0.00000083 RMS(Int)=  0.00001786
+ ClnCor:  largest displacement from symmetrization is 1.68D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88642   0.00001   0.00000   0.00020   0.00020   2.88661
+    R2        2.05198  -0.00034   0.00000  -0.00049  -0.00049   2.05149
+    R3        2.05148   0.00198   0.00000   0.00131   0.00131   2.05279
+    R4        2.05150  -0.00155   0.00000  -0.00099  -0.00099   2.05052
+    R5        2.05198  -0.00034   0.00000  -0.00049  -0.00049   2.05149
+    R6        2.05148   0.00198   0.00000   0.00131   0.00131   2.05279
+    R7        2.05150  -0.00155   0.00000  -0.00099  -0.00099   2.05052
+    A1        1.94220  -0.00097   0.00000  -0.00042  -0.00124   1.94097
+    A2        1.90964   0.00349   0.00000   0.02680   0.02659   1.93623
+    A3        1.97197  -0.00240   0.00000  -0.02406  -0.02442   1.94755
+    A4        1.81823   0.00319   0.00000   0.04568   0.04503   1.86326
+    A5        1.93551  -0.00219   0.00000  -0.04067  -0.04155   1.89396
+    A6        1.87865  -0.00051   0.00000  -0.00026  -0.00003   1.87862
+    A7        1.94220  -0.00097   0.00000  -0.00042  -0.00124   1.94097
+    A8        1.90964   0.00349   0.00000   0.02680   0.02659   1.93623
+    A9        1.97197  -0.00240   0.00000  -0.02406  -0.02442   1.94755
+   A10        1.81823   0.00319   0.00000   0.04568   0.04503   1.86326
+   A11        1.93551  -0.00219   0.00000  -0.04067  -0.04155   1.89396
+   A12        1.87865  -0.00051   0.00000  -0.00026  -0.00003   1.87862
+    D1       -0.87267  -0.00742   0.00000   0.00000   0.00001  -0.87266
+    D2        1.12712  -0.00204   0.00000   0.07098   0.07123   1.19834
+    D3       -3.06342  -0.00184   0.00000   0.07354   0.07327  -2.99015
+    D4        1.12712  -0.00204   0.00000   0.07098   0.07123   1.19834
+    D5        3.12690   0.00333   0.00000   0.14196   0.14244  -3.01384
+    D6       -1.06364   0.00354   0.00000   0.14452   0.14449  -0.91915
+    D7       -3.06342  -0.00184   0.00000   0.07354   0.07327  -2.99015
+    D8       -1.06364   0.00354   0.00000   0.14452   0.14449  -0.91915
+    D9        1.02901   0.00374   0.00000   0.14709   0.14653   1.17554
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002898     0.000450     NO
+ RMS     Force            0.001582     0.000300     NO
+ Maximum Displacement     0.116902     0.001800     NO
+ RMS     Displacement     0.047476     0.001200     NO
+ Predicted change in Energy=-1.263480D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013763    0.001662    0.003207
+      2          6           0       -1.513763   -0.001662    0.003207
+      3          1           0        0.407435   -0.425199   -0.914040
+      4          1           0        0.399747    1.014994    0.067970
+      5          1           0        0.414184   -0.556955    0.842863
+      6          1           0       -1.907435    0.425199   -0.914040
+      7          1           0       -1.899747   -1.014994    0.067970
+      8          1           0       -1.914184    0.556955    0.842863
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527530   0.000000
+     3  H    1.085601   2.170651   0.000000
+     4  H    1.086288   2.167788   1.743146   0.000000
+     5  H    1.085086   2.174937   1.761850   1.752625   0.000000
+     6  H    2.170651   1.085601   2.466130   2.575906   3.072661
+     7  H    2.167788   1.086288   2.575906   3.067332   2.482848
+     8  H    2.174937   1.085086   3.072661   2.482848   2.581103
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743146   0.000000
+     8  H    1.761850   1.752625   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763765    0.001425
+      2          6           0        0.000000   -0.763765    0.001425
+      3          1           0        0.427716    1.156507   -0.915822
+      4          1           0       -1.012490    1.151953    0.066188
+      5          1           0        0.559487    1.162969    0.841081
+      6          1           0       -0.427716   -1.156507   -0.915822
+      7          1           0        1.012490   -1.151953    0.066188
+      8          1           0       -0.559487   -1.162969    0.841081
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6275534          20.0842378          20.0369038
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3785359376 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999972   -0.000000    0.000000    0.007434 Ang=   0.85 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284400444     A.U. after    9 cycles
+            NFock=  9  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000358880    0.004048019   -0.001318235
+      2        6          -0.000358880   -0.004048019   -0.001318235
+      3        1          -0.000072808   -0.002324514    0.001132908
+      4        1          -0.000087963   -0.000066855    0.000502499
+      5        1           0.000041268   -0.000347969   -0.000317173
+      6        1           0.000072808    0.002324514    0.001132908
+      7        1           0.000087963    0.000066855    0.000502499
+      8        1          -0.000041268    0.000347969   -0.000317173
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004048019 RMS     0.001455829
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002059410 RMS     0.000628729
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.26D-03 DEPred=-1.26D-03 R= 9.97D-01
+ TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 2.1585D+00 1.0152D+00
+ Trust test= 9.97D-01 RLast= 3.38D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01681   0.05677   0.05816   0.05930   0.14867
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16718   0.20304
+     Eigenvalues ---    0.34803   0.41123   0.47074   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478281000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.98150641D-06 EMin= 1.68084854D-02
+ Quartic linear search produced a step of  0.12680.
+ Iteration  1 RMS(Cart)=  0.00635371 RMS(Int)=  0.00006694
+ Iteration  2 RMS(Cart)=  0.00003112 RMS(Int)=  0.00005917
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005917
+ Iteration  1 RMS(Cart)=  0.00000162 RMS(Int)=  0.00000289
+ Iteration  2 RMS(Cart)=  0.00000095 RMS(Int)=  0.00000322
+ ClnCor:  largest displacement from symmetrization is 1.14D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88661   0.00024   0.00003   0.00099   0.00102   2.88763
+    R2        2.05149  -0.00007  -0.00006  -0.00014  -0.00020   2.05128
+    R3        2.05279  -0.00006   0.00017  -0.00074  -0.00058   2.05221
+    R4        2.05052  -0.00005  -0.00013   0.00027   0.00014   2.05066
+    R5        2.05149  -0.00007  -0.00006  -0.00014  -0.00020   2.05128
+    R6        2.05279  -0.00006   0.00017  -0.00074  -0.00058   2.05221
+    R7        2.05052  -0.00005  -0.00013   0.00027   0.00014   2.05066
+    A1        1.94097  -0.00009  -0.00016   0.00005  -0.00022   1.94074
+    A2        1.93623   0.00032   0.00337  -0.00160   0.00174   1.93797
+    A3        1.94755  -0.00030  -0.00310   0.00095  -0.00220   1.94535
+    A4        1.86326   0.00090   0.00571   0.00126   0.00688   1.87015
+    A5        1.89396  -0.00080  -0.00527  -0.00091  -0.00630   1.88766
+    A6        1.87862  -0.00001  -0.00000   0.00028   0.00030   1.87892
+    A7        1.94097  -0.00009  -0.00016   0.00005  -0.00022   1.94074
+    A8        1.93623   0.00032   0.00337  -0.00160   0.00174   1.93797
+    A9        1.94755  -0.00030  -0.00310   0.00095  -0.00220   1.94535
+   A10        1.86326   0.00090   0.00571   0.00126   0.00688   1.87015
+   A11        1.89396  -0.00080  -0.00527  -0.00091  -0.00630   1.88766
+   A12        1.87862  -0.00001  -0.00000   0.00028   0.00030   1.87892
+    D1       -0.87266  -0.00206   0.00000   0.00000   0.00000  -0.87266
+    D2        1.19834  -0.00078   0.00903   0.00057   0.00964   1.20798
+    D3       -2.99015  -0.00077   0.00929   0.00047   0.00972  -2.98043
+    D4        1.19834  -0.00078   0.00903   0.00057   0.00964   1.20798
+    D5       -3.01384   0.00051   0.01806   0.00114   0.01927  -2.99457
+    D6       -0.91915   0.00052   0.01832   0.00104   0.01936  -0.89979
+    D7       -2.99015  -0.00077   0.00929   0.00047   0.00972  -2.98043
+    D8       -0.91915   0.00052   0.01832   0.00104   0.01936  -0.89979
+    D9        1.17554   0.00052   0.01858   0.00094   0.01945   1.19498
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000323     0.000450     YES
+ RMS     Force            0.000164     0.000300     YES
+ Maximum Displacement     0.015936     0.001800     NO
+ RMS     Displacement     0.006353     0.001200     NO
+ Predicted change in Energy=-1.757416D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014027    0.003530    0.001959
+      2          6           0       -1.514027   -0.003530    0.001959
+      3          1           0        0.408474   -0.422362   -0.915277
+      4          1           0        0.399195    1.016181    0.076403
+      5          1           0        0.413662   -0.562784    0.836916
+      6          1           0       -1.908474    0.422362   -0.915277
+      7          1           0       -1.899195   -1.016181    0.076403
+      8          1           0       -1.913662    0.562784    0.836916
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528070   0.000000
+     3  H    1.085493   2.170887   0.000000
+     4  H    1.085983   2.169279   1.747261   0.000000
+     5  H    1.085161   2.173914   1.757818   1.752632   0.000000
+     6  H    2.170887   1.085493   2.466132   2.580966   3.071321
+     7  H    2.169279   1.085983   2.580966   3.068076   2.476541
+     8  H    2.173914   1.085161   3.071321   2.476541   2.585217
+                    6          7          8
+     6  H    0.000000
+     7  H    1.747261   0.000000
+     8  H    1.757818   1.752632   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764035    0.000871
+      2          6           0        0.000000   -0.764035    0.000871
+      3          1           0        0.427710    1.156510   -0.916366
+      4          1           0       -1.010860    1.153878    0.075315
+      5          1           0        0.568155    1.161050    0.835827
+      6          1           0       -0.427710   -1.156510   -0.916366
+      7          1           0        1.010860   -1.153878    0.075315
+      8          1           0       -0.568155   -1.161050    0.835827
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6284110          20.0659693          20.0395816
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3750032004 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000828 Ang=   0.09 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577649     A.U. after    8 cycles
+            NFock=  8  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000007257    0.002477285   -0.000774064
+      2        6          -0.000007257   -0.002477285   -0.000774064
+      3        1           0.000012985   -0.001588730    0.000733654
+      4        1           0.000001820   -0.000053870    0.000008901
+      5        1           0.000027903   -0.000008263    0.000031509
+      6        1          -0.000012985    0.001588730    0.000733654
+      7        1          -0.000001820    0.000053870    0.000008901
+      8        1          -0.000027903    0.000008263    0.000031509
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002477285 RMS     0.000903856
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001374345 RMS     0.000406200
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    14 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.77D-05 DEPred=-1.76D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.54D-02 DXNew= 2.1585D+00 1.3635D-01
+ Trust test= 1.01D+00 RLast= 4.54D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01666   0.05707   0.05792   0.05931   0.14886
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16704   0.20309
+     Eigenvalues ---    0.34741   0.41130   0.47119   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.15483355D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00631   -0.00631
+ Iteration  1 RMS(Cart)=  0.00010699 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000089
+ ClnCor:  largest displacement from symmetrization is 3.08D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88763   0.00005   0.00001   0.00012   0.00012   2.88776
+    R2        2.05128   0.00001  -0.00000   0.00002   0.00002   2.05130
+    R3        2.05221  -0.00005  -0.00000  -0.00010  -0.00011   2.05210
+    R4        2.05066   0.00004   0.00000   0.00008   0.00008   2.05074
+    R5        2.05128   0.00001  -0.00000   0.00002   0.00002   2.05130
+    R6        2.05221  -0.00005  -0.00000  -0.00010  -0.00011   2.05210
+    R7        2.05066   0.00004   0.00000   0.00008   0.00008   2.05074
+    A1        1.94074  -0.00000  -0.00000   0.00000   0.00000   1.94074
+    A2        1.93797   0.00027   0.00001   0.00011   0.00012   1.93809
+    A3        1.94535  -0.00023  -0.00001   0.00007   0.00006   1.94541
+    A4        1.87015   0.00046   0.00004  -0.00002   0.00002   1.87017
+    A5        1.88766  -0.00046  -0.00004  -0.00000  -0.00004   1.88762
+    A6        1.87892  -0.00002   0.00000  -0.00017  -0.00017   1.87875
+    A7        1.94074  -0.00000  -0.00000   0.00000   0.00000   1.94074
+    A8        1.93797   0.00027   0.00001   0.00011   0.00012   1.93809
+    A9        1.94535  -0.00023  -0.00001   0.00007   0.00006   1.94541
+   A10        1.87015   0.00046   0.00004  -0.00002   0.00002   1.87017
+   A11        1.88766  -0.00046  -0.00004  -0.00000  -0.00004   1.88762
+   A12        1.87892  -0.00002   0.00000  -0.00017  -0.00017   1.87875
+    D1       -0.87266  -0.00137   0.00000   0.00000  -0.00000  -0.87266
+    D2        1.20798  -0.00062   0.00006   0.00005   0.00011   1.20809
+    D3       -2.98043  -0.00062   0.00006  -0.00005   0.00001  -2.98042
+    D4        1.20798  -0.00062   0.00006   0.00005   0.00011   1.20809
+    D5       -2.99457   0.00013   0.00012   0.00010   0.00022  -2.99435
+    D6       -0.89979   0.00013   0.00012   0.00000   0.00012  -0.89967
+    D7       -2.98043  -0.00062   0.00006  -0.00005   0.00001  -2.98042
+    D8       -0.89979   0.00013   0.00012   0.00000   0.00012  -0.89967
+    D9        1.19498   0.00013   0.00012  -0.00010   0.00003   1.19501
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000054     0.000450     YES
+ RMS     Force            0.000023     0.000300     YES
+ Maximum Displacement     0.000236     0.001800     YES
+ RMS     Displacement     0.000107     0.001200     YES
+ Predicted change in Energy=-3.234244D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0852         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0852         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1963         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.0374         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.4604         -DE/DX =   -0.0002              !
+ ! A4    A(3,1,4)              107.1515         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              108.1549         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.6542         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1963         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.0374         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.4604         -DE/DX =   -0.0002              !
+ ! A10   A(6,2,7)              107.1515         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              108.1549         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.6542         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -49.9996         -DE/DX =   -0.0014              !
+ ! D2    D(3,1,2,7)             69.2121         -DE/DX =   -0.0006              !
+ ! D3    D(3,1,2,8)           -170.7661         -DE/DX =   -0.0006              !
+ ! D4    D(4,1,2,6)             69.2121         -DE/DX =   -0.0006              !
+ ! D5    D(4,1,2,7)           -171.5762         -DE/DX =    0.0001              !
+ ! D6    D(4,1,2,8)            -51.5543         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)           -170.7661         -DE/DX =   -0.0006              !
+ ! D8    D(5,1,2,7)            -51.5543         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)             68.4675         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01419117 RMS(Int)=  0.02533311
+ Iteration  2 RMS(Cart)=  0.00059271 RMS(Int)=  0.02532890
+ Iteration  3 RMS(Cart)=  0.00001183 RMS(Int)=  0.02532890
+ Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.02532890
+ Iteration  1 RMS(Cart)=  0.00830857 RMS(Int)=  0.01493098
+ Iteration  2 RMS(Cart)=  0.00488309 RMS(Int)=  0.01663553
+ Iteration  3 RMS(Cart)=  0.00287229 RMS(Int)=  0.01894778
+ Iteration  4 RMS(Cart)=  0.00169008 RMS(Int)=  0.02061661
+ Iteration  5 RMS(Cart)=  0.00099459 RMS(Int)=  0.02167987
+ Iteration  6 RMS(Cart)=  0.00058534 RMS(Int)=  0.02232949
+ Iteration  7 RMS(Cart)=  0.00034450 RMS(Int)=  0.02271933
+ Iteration  8 RMS(Cart)=  0.00020276 RMS(Int)=  0.02295123
+ Iteration  9 RMS(Cart)=  0.00011933 RMS(Int)=  0.02308854
+ Iteration 10 RMS(Cart)=  0.00007023 RMS(Int)=  0.02316963
+ Iteration 11 RMS(Cart)=  0.00004134 RMS(Int)=  0.02321746
+ Iteration 12 RMS(Cart)=  0.00002433 RMS(Int)=  0.02324564
+ Iteration 13 RMS(Cart)=  0.00001432 RMS(Int)=  0.02326224
+ Iteration 14 RMS(Cart)=  0.00000843 RMS(Int)=  0.02327201
+ Iteration 15 RMS(Cart)=  0.00000496 RMS(Int)=  0.02327776
+ Iteration 16 RMS(Cart)=  0.00000292 RMS(Int)=  0.02328115
+ Iteration 17 RMS(Cart)=  0.00000172 RMS(Int)=  0.02328314
+ Iteration 18 RMS(Cart)=  0.00000101 RMS(Int)=  0.02328432
+ Iteration 19 RMS(Cart)=  0.00000060 RMS(Int)=  0.02328501
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013872   -0.018535    0.013228
+      2          6           0       -1.513872    0.018535    0.013228
+      3          1           0        0.399519   -0.374014   -0.937444
+      4          1           0        0.396610    0.995422    0.081351
+      5          1           0        0.428442   -0.582031    0.842865
+      6          1           0       -1.899519    0.374014   -0.937444
+      7          1           0       -1.896610   -0.995422    0.081351
+      8          1           0       -1.928442    0.582031    0.842865
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528193   0.000000
+     3  H    1.085756   2.172311   0.000000
+     4  H    1.085927   2.146832   1.706841   0.000000
+     5  H    1.085216   2.195805   1.792653   1.751934   0.000000
+     6  H    2.172311   1.085756   2.417668   2.587720   3.082681
+     7  H    2.146832   1.085927   2.587720   3.036826   2.481262
+     8  H    2.195805   1.085216   3.082681   2.481262   2.628678
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706841   0.000000
+     8  H    1.792653   1.751934   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764097    0.005879
+      2          6           0        0.000000   -0.764097    0.005879
+      3          1           0        0.346019    1.158253   -0.944793
+      4          1           0       -1.022943    1.122125    0.074002
+      5          1           0        0.553273    1.192214    0.835516
+      6          1           0       -0.346019   -1.158253   -0.944793
+      7          1           0        1.022943   -1.122125    0.074002
+      8          1           0       -0.553273   -1.192214    0.835516
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7241230          20.1451212          19.9446835
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3745748019 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999952   -0.000000    0.000000   -0.009771 Ang=  -1.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2263081303     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000534538    0.018792434   -0.004704900
+      2        6          -0.000534538   -0.018792434   -0.004704900
+      3        1          -0.000698336   -0.009147779    0.003517019
+      4        1           0.001736591    0.001193121    0.004184340
+      5        1          -0.001063859   -0.002213424   -0.002996460
+      6        1           0.000698336    0.009147779    0.003517019
+      7        1          -0.001736591   -0.001193121    0.004184340
+      8        1           0.001063859    0.002213424   -0.002996460
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.018792434 RMS     0.006513282
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008751283 RMS     0.003009343
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01666   0.05360   0.05929   0.06080   0.14885
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16714   0.20328
+     Eigenvalues ---    0.34735   0.41130   0.47120   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.29172945D-03 EMin= 1.66567969D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04765096 RMS(Int)=  0.00185917
+ Iteration  2 RMS(Cart)=  0.00180949 RMS(Int)=  0.00042529
+ Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00042529
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042529
+ Iteration  1 RMS(Cart)=  0.00000344 RMS(Int)=  0.00000624
+ Iteration  2 RMS(Cart)=  0.00000203 RMS(Int)=  0.00000695
+ Iteration  3 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000792
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000861
+ ClnCor:  largest displacement from symmetrization is 1.12D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88787   0.00030   0.00000   0.00261   0.00261   2.89047
+    R2        2.05178  -0.00033   0.00000  -0.00054  -0.00054   2.05124
+    R3        2.05211   0.00199   0.00000   0.00034   0.00034   2.05245
+    R4        2.05076  -0.00155   0.00000  -0.00051  -0.00051   2.05025
+    R5        2.05178  -0.00033   0.00000  -0.00054  -0.00054   2.05124
+    R6        2.05211   0.00199   0.00000   0.00034   0.00034   2.05245
+    R7        2.05076  -0.00155   0.00000  -0.00051  -0.00051   2.05025
+    A1        1.94231  -0.00072   0.00000   0.00093   0.00010   1.94241
+    A2        1.90678   0.00374   0.00000   0.02732   0.02708   1.93386
+    A3        1.97632  -0.00271   0.00000  -0.02330  -0.02365   1.95267
+    A4        1.80847   0.00361   0.00000   0.04582   0.04512   1.85359
+    A5        1.94302  -0.00263   0.00000  -0.04174  -0.04258   1.90044
+    A6        1.87783  -0.00051   0.00000  -0.00108  -0.00085   1.87698
+    A7        1.94231  -0.00072   0.00000   0.00093   0.00010   1.94241
+    A8        1.90678   0.00374   0.00000   0.02732   0.02708   1.93386
+    A9        1.97632  -0.00271   0.00000  -0.02330  -0.02365   1.95267
+   A10        1.80847   0.00361   0.00000   0.04582   0.04512   1.85359
+   A11        1.94302  -0.00263   0.00000  -0.04174  -0.04258   1.90044
+   A12        1.87783  -0.00051   0.00000  -0.00108  -0.00085   1.87698
+    D1       -0.69814  -0.00875   0.00000   0.00000   0.00001  -0.69813
+    D2        1.28822  -0.00263   0.00000   0.07169   0.07195   1.36017
+    D3       -2.90251  -0.00244   0.00000   0.07420   0.07393  -2.82858
+    D4        1.28822  -0.00263   0.00000   0.07169   0.07195   1.36017
+    D5       -3.00860   0.00349   0.00000   0.14338   0.14389  -2.86471
+    D6       -0.91614   0.00368   0.00000   0.14589   0.14587  -0.77028
+    D7       -2.90251  -0.00244   0.00000   0.07420   0.07393  -2.82858
+    D8       -0.91614   0.00368   0.00000   0.14589   0.14587  -0.77028
+    D9        1.17631   0.00387   0.00000   0.14839   0.14785   1.32416
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002853     0.000450     NO
+ RMS     Force            0.001580     0.000300     NO
+ Maximum Displacement     0.118695     0.001800     NO
+ RMS     Displacement     0.047615     0.001200     NO
+ Predicted change in Energy=-1.280330D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014786   -0.001118    0.004050
+      2          6           0       -1.514786    0.001118    0.004050
+      3          1           0        0.408435   -0.347602   -0.946334
+      4          1           0        0.401973    1.003913    0.144161
+      5          1           0        0.418196   -0.620642    0.798123
+      6          1           0       -1.908435    0.347602   -0.946334
+      7          1           0       -1.901973   -1.003914    0.144161
+      8          1           0       -1.918196    0.620642    0.798123
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.529573   0.000000
+     3  H    1.085468   2.173387   0.000000
+     4  H    1.086109   2.167763   1.736611   0.000000
+     5  H    1.084943   2.180265   1.765722   1.751316   0.000000
+     6  H    2.173387   1.085468   2.418924   2.637785   3.064937
+     7  H    2.167763   1.086109   2.637785   3.056066   2.440850
+     8  H    2.180265   1.084943   3.064937   2.440850   2.645660
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736611   0.000000
+     8  H    1.765722   1.751316   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764786    0.001800
+      2          6           0        0.000000   -0.764786    0.001800
+      3          1           0        0.345909    1.158942   -0.948584
+      4          1           0       -1.005596    1.150505    0.141912
+      5          1           0        0.618934    1.169102    0.795873
+      6          1           0       -0.345909   -1.158942   -0.948584
+      7          1           0        1.005596   -1.150505    0.141912
+      8          1           0       -0.618934   -1.169102    0.795873
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7437250          20.0392168          19.9760716
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3533483702 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999970    0.000000   -0.000000    0.007712 Ang=   0.88 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276057889     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000391515    0.006278931   -0.001556866
+      2        6          -0.000391515   -0.006278931   -0.001556866
+      3        1          -0.000136403   -0.003861385    0.001466641
+      4        1           0.000044747    0.000134871    0.000612015
+      5        1          -0.000100735   -0.000282333   -0.000521790
+      6        1           0.000136403    0.003861385    0.001466641
+      7        1          -0.000044747   -0.000134871    0.000612015
+      8        1           0.000100735    0.000282333   -0.000521790
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006278931 RMS     0.002233064
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003316459 RMS     0.000999395
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.30D-03 DEPred=-1.28D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.42D-01 DXNew= 2.1585D+00 1.0248D+00
+ Trust test= 1.01D+00 RLast= 3.42D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01633   0.05620   0.05842   0.05918   0.14888
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16716   0.20337
+     Eigenvalues ---    0.34737   0.41132   0.46973   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478231000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.91189498D-06 EMin= 1.63264350D-02
+ Quartic linear search produced a step of  0.16042.
+ Iteration  1 RMS(Cart)=  0.00785330 RMS(Int)=  0.00009122
+ Iteration  2 RMS(Cart)=  0.00004782 RMS(Int)=  0.00007774
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007774
+ Iteration  1 RMS(Cart)=  0.00000141 RMS(Int)=  0.00000255
+ Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000285
+ ClnCor:  largest displacement from symmetrization is 1.59D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89047   0.00020   0.00042   0.00085   0.00127   2.89174
+    R2        2.05124  -0.00010  -0.00009  -0.00019  -0.00028   2.05095
+    R3        2.05245   0.00022   0.00006  -0.00019  -0.00014   2.05231
+    R4        2.05025  -0.00026  -0.00008  -0.00014  -0.00023   2.05002
+    R5        2.05124  -0.00010  -0.00009  -0.00019  -0.00028   2.05095
+    R6        2.05245   0.00022   0.00006  -0.00019  -0.00014   2.05231
+    R7        2.05025  -0.00026  -0.00008  -0.00014  -0.00023   2.05002
+    A1        1.94241  -0.00015   0.00002  -0.00035  -0.00048   1.94193
+    A2        1.93386   0.00063   0.00434  -0.00153   0.00277   1.93663
+    A3        1.95267  -0.00063  -0.00379   0.00068  -0.00318   1.94949
+    A4        1.85359   0.00135   0.00724   0.00117   0.00828   1.86187
+    A5        1.90044  -0.00114  -0.00683  -0.00047  -0.00745   1.89298
+    A6        1.87698   0.00001  -0.00014   0.00056   0.00046   1.87744
+    A7        1.94241  -0.00015   0.00002  -0.00035  -0.00048   1.94193
+    A8        1.93386   0.00063   0.00434  -0.00153   0.00277   1.93663
+    A9        1.95267  -0.00063  -0.00379   0.00068  -0.00318   1.94949
+   A10        1.85359   0.00135   0.00724   0.00117   0.00828   1.86187
+   A11        1.90044  -0.00114  -0.00683  -0.00047  -0.00745   1.89298
+   A12        1.87698   0.00001  -0.00014   0.00056   0.00046   1.87744
+    D1       -0.69813  -0.00332   0.00000   0.00000   0.00000  -0.69813
+    D2        1.36017  -0.00132   0.01154   0.00025   0.01184   1.37202
+    D3       -2.82858  -0.00129   0.01186   0.00037   0.01218  -2.81640
+    D4        1.36017  -0.00132   0.01154   0.00025   0.01184   1.37202
+    D5       -2.86471   0.00067   0.02308   0.00051   0.02368  -2.84103
+    D6       -0.77028   0.00070   0.02340   0.00063   0.02402  -0.74625
+    D7       -2.82858  -0.00129   0.01186   0.00037   0.01218  -2.81640
+    D8       -0.77028   0.00070   0.02340   0.00063   0.02402  -0.74625
+    D9        1.32416   0.00073   0.02372   0.00074   0.02436   1.34852
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000396     0.000450     YES
+ RMS     Force            0.000209     0.000300     YES
+ Maximum Displacement     0.019800     0.001800     NO
+ RMS     Displacement     0.007853     0.001200     NO
+ Predicted change in Energy=-2.568455D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015120    0.001430    0.002801
+      2          6           0       -1.515120   -0.001430    0.002801
+      3          1           0        0.409379   -0.343760   -0.947631
+      4          1           0        0.401754    1.004891    0.154639
+      5          1           0        0.417361   -0.627110    0.790190
+      6          1           0       -1.909379    0.343760   -0.947631
+      7          1           0       -1.901754   -1.004891    0.154639
+      8          1           0       -1.917361    0.627110    0.790190
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530244   0.000000
+     3  H    1.085319   2.173525   0.000000
+     4  H    1.086037   2.170287   1.741814   0.000000
+     5  H    1.084823   2.178519   1.760787   1.751456   0.000000
+     6  H    2.173525   1.085319   2.418538   2.644510   3.062080
+     7  H    2.170287   1.086037   2.644510   3.057021   2.434120
+     8  H    2.178519   1.084823   3.062080   2.434120   2.650283
+                    6          7          8
+     6  H    0.000000
+     7  H    1.741814   0.000000
+     8  H    1.760787   1.751456   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.765122    0.001245
+      2          6           0        0.000000   -0.765122    0.001245
+      3          1           0        0.345926    1.158735   -0.949187
+      4          1           0       -1.002737    1.153630    0.153083
+      5          1           0        0.629290    1.166188    0.788634
+      6          1           0       -0.345926   -1.158735   -0.949187
+      7          1           0        1.002737   -1.153630    0.153083
+      8          1           0       -0.629290   -1.166188    0.788634
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7380971          20.0180606          19.9777914
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3484185283 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999999    0.000000    0.000000    0.001127 Ang=   0.13 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276318383     A.U. after    8 cycles
+            NFock=  8  Conv=0.41D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000011092    0.004410397   -0.001078633
+      2        6          -0.000011092   -0.004410397   -0.001078633
+      3        1           0.000006012   -0.002920849    0.001062441
+      4        1           0.000020534   -0.000000863    0.000015823
+      5        1           0.000013084    0.000019926    0.000000369
+      6        1          -0.000006012    0.002920849    0.001062441
+      7        1          -0.000020534    0.000000863    0.000015823
+      8        1          -0.000013084   -0.000019926    0.000000369
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004410397 RMS     0.001588411
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002439062 RMS     0.000719594
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    15 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.60D-05 DEPred=-2.57D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 5.63D-02 DXNew= 2.1585D+00 1.6897D-01
+ Trust test= 1.01D+00 RLast= 5.63D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01609   0.05661   0.05810   0.05920   0.14916
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16705   0.20326
+     Eigenvalues ---    0.34711   0.41136   0.46952   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478241000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.79434276D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00066   -0.00066
+ Iteration  1 RMS(Cart)=  0.00010397 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000068
+ ClnCor:  largest displacement from symmetrization is 2.77D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89174   0.00005   0.00000   0.00013   0.00013   2.89187
+    R2        2.05095   0.00000  -0.00000   0.00000   0.00000   2.05096
+    R3        2.05231   0.00001  -0.00000   0.00002   0.00002   2.05233
+    R4        2.05002  -0.00001  -0.00000  -0.00001  -0.00001   2.05000
+    R5        2.05095   0.00000  -0.00000   0.00000   0.00000   2.05096
+    R6        2.05231   0.00001  -0.00000   0.00002   0.00002   2.05233
+    R7        2.05002  -0.00001  -0.00000  -0.00001  -0.00001   2.05000
+    A1        1.94193  -0.00001  -0.00000  -0.00001  -0.00001   1.94192
+    A2        1.93663   0.00046   0.00000   0.00009   0.00009   1.93672
+    A3        1.94949  -0.00042  -0.00000   0.00009   0.00009   1.94957
+    A4        1.86187   0.00083   0.00001   0.00002   0.00002   1.86189
+    A5        1.89298  -0.00081  -0.00000   0.00001   0.00001   1.89299
+    A6        1.87744  -0.00002   0.00000  -0.00020  -0.00020   1.87724
+    A7        1.94193  -0.00001  -0.00000  -0.00001  -0.00001   1.94192
+    A8        1.93663   0.00046   0.00000   0.00009   0.00009   1.93672
+    A9        1.94949  -0.00042  -0.00000   0.00009   0.00009   1.94957
+   A10        1.86187   0.00083   0.00001   0.00002   0.00002   1.86189
+   A11        1.89298  -0.00081  -0.00000   0.00001   0.00001   1.89299
+   A12        1.87744  -0.00002   0.00000  -0.00020  -0.00020   1.87724
+    D1       -0.69813  -0.00244   0.00000   0.00000  -0.00000  -0.69813
+    D2        1.37202  -0.00111   0.00001   0.00007   0.00008   1.37209
+    D3       -2.81640  -0.00110   0.00001  -0.00007  -0.00006  -2.81646
+    D4        1.37202  -0.00111   0.00001   0.00007   0.00008   1.37209
+    D5       -2.84103   0.00023   0.00002   0.00014   0.00016  -2.84087
+    D6       -0.74625   0.00023   0.00002   0.00000   0.00002  -0.74624
+    D7       -2.81640  -0.00110   0.00001  -0.00007  -0.00006  -2.81646
+    D8       -0.74625   0.00023   0.00002   0.00000   0.00002  -0.74624
+    D9        1.34852   0.00023   0.00002  -0.00014  -0.00013   1.34840
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000054     0.000450     YES
+ RMS     Force            0.000015     0.000300     YES
+ Maximum Displacement     0.000237     0.001800     YES
+ RMS     Displacement     0.000104     0.001200     YES
+ Predicted change in Energy=-3.410816D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5302         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0848         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0848         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2643         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9609         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.6975         -DE/DX =   -0.0004              !
+ ! A4    A(3,1,4)              106.6773         -DE/DX =    0.0008              !
+ ! A5    A(3,1,5)              108.4599         -DE/DX =   -0.0008              !
+ ! A6    A(4,1,5)              107.5694         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2643         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9609         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.6975         -DE/DX =   -0.0004              !
+ ! A10   A(6,2,7)              106.6773         -DE/DX =    0.0008              !
+ ! A11   A(6,2,8)              108.4599         -DE/DX =   -0.0008              !
+ ! A12   A(7,2,8)              107.5694         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -39.9996         -DE/DX =   -0.0024              !
+ ! D2    D(3,1,2,7)             78.6107         -DE/DX =   -0.0011              !
+ ! D3    D(3,1,2,8)           -161.3676         -DE/DX =   -0.0011              !
+ ! D4    D(4,1,2,6)             78.6107         -DE/DX =   -0.0011              !
+ ! D5    D(4,1,2,7)           -162.779          -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)            -42.7572         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)           -161.3676         -DE/DX =   -0.0011              !
+ ! D8    D(5,1,2,7)            -42.7572         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)             77.2645         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01395384 RMS(Int)=  0.02532346
+ Iteration  2 RMS(Cart)=  0.00060501 RMS(Int)=  0.02531922
+ Iteration  3 RMS(Cart)=  0.00001151 RMS(Int)=  0.02531921
+ Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.02531921
+ Iteration  1 RMS(Cart)=  0.00817324 RMS(Int)=  0.01491233
+ Iteration  2 RMS(Cart)=  0.00480333 RMS(Int)=  0.01661549
+ Iteration  3 RMS(Cart)=  0.00282416 RMS(Int)=  0.01892317
+ Iteration  4 RMS(Cart)=  0.00166064 RMS(Int)=  0.02058675
+ Iteration  5 RMS(Cart)=  0.00097647 RMS(Int)=  0.02164548
+ Iteration  6 RMS(Cart)=  0.00057415 RMS(Int)=  0.02229163
+ Iteration  7 RMS(Cart)=  0.00033759 RMS(Int)=  0.02267896
+ Iteration  8 RMS(Cart)=  0.00019849 RMS(Int)=  0.02290913
+ Iteration  9 RMS(Cart)=  0.00011671 RMS(Int)=  0.02304527
+ Iteration 10 RMS(Cart)=  0.00006862 RMS(Int)=  0.02312559
+ Iteration 11 RMS(Cart)=  0.00004034 RMS(Int)=  0.02317291
+ Iteration 12 RMS(Cart)=  0.00002372 RMS(Int)=  0.02320076
+ Iteration 13 RMS(Cart)=  0.00001395 RMS(Int)=  0.02321715
+ Iteration 14 RMS(Cart)=  0.00000820 RMS(Int)=  0.02322679
+ Iteration 15 RMS(Cart)=  0.00000482 RMS(Int)=  0.02323245
+ Iteration 16 RMS(Cart)=  0.00000283 RMS(Int)=  0.02323579
+ Iteration 17 RMS(Cart)=  0.00000167 RMS(Int)=  0.02323775
+ Iteration 18 RMS(Cart)=  0.00000098 RMS(Int)=  0.02323890
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014887   -0.021368    0.011669
+      2          6           0       -1.514887    0.021368    0.011669
+      3          1           0        0.402913   -0.293969   -0.964845
+      4          1           0        0.399748    0.983570    0.158236
+      5          1           0        0.429615   -0.646930    0.794940
+      6          1           0       -1.902913    0.293969   -0.964845
+      7          1           0       -1.899748   -0.983570    0.158236
+      8          1           0       -1.929615    0.646930    0.794940
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530371   0.000000
+     3  H    1.085567   2.175080   0.000000
+     4  H    1.086047   2.147823   1.701008   0.000000
+     5  H    1.084823   2.200278   1.795031   1.750661   0.000000
+     6  H    2.175080   1.085567   2.379601   2.653131   3.069661
+     7  H    2.147823   1.086047   2.653131   3.026106   2.438165
+     8  H    2.200278   1.084823   3.069661   2.438165   2.690732
+                    6          7          8
+     6  H    0.000000
+     7  H    1.701008   0.000000
+     8  H    1.795031   1.750661   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765186    0.005186
+      2          6           0        0.000000   -0.765186    0.005186
+      3          1           0        0.261660    1.160672   -0.971328
+      4          1           0       -1.015293    1.121833    0.151753
+      5          1           0        0.613738    1.197220    0.788457
+      6          1           0       -0.261660   -1.160672   -0.971328
+      7          1           0        1.015293   -1.121833    0.151753
+      8          1           0       -0.613738   -1.197220    0.788457
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8480783          20.0798547          19.8989310
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3485272049 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.23D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999949    0.000000    0.000000   -0.010081 Ang=  -1.16 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2250465894     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000730700    0.021135926   -0.004231549
+      2        6          -0.000730700   -0.021135926   -0.004231549
+      3        1          -0.000602829   -0.010606180    0.003067864
+      4        1           0.001731691    0.000862170    0.004328153
+      5        1          -0.001100272   -0.001994924   -0.003164468
+      6        1           0.000602829    0.010606180    0.003067864
+      7        1          -0.001731691   -0.000862170    0.004328153
+      8        1           0.001100272    0.001994924   -0.003164468
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.021135926 RMS     0.007217529
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009744740 RMS     0.003265568
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01608   0.05308   0.05916   0.06095   0.14907
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16716   0.20342
+     Eigenvalues ---    0.34699   0.41136   0.46953   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478241000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.40980499D-03 EMin= 1.60801948D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04936865 RMS(Int)=  0.00198170
+ Iteration  2 RMS(Cart)=  0.00193290 RMS(Int)=  0.00045502
+ Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.00045501
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045501
+ Iteration  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000034
+ ClnCor:  largest displacement from symmetrization is 1.17D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89198   0.00050   0.00000   0.00462   0.00462   2.89660
+    R2        2.05142  -0.00031   0.00000  -0.00075  -0.00075   2.05068
+    R3        2.05233   0.00200   0.00000   0.00078   0.00078   2.05311
+    R4        2.05002  -0.00156   0.00000  -0.00113  -0.00113   2.04889
+    R5        2.05142  -0.00031   0.00000  -0.00075  -0.00075   2.05068
+    R6        2.05233   0.00200   0.00000   0.00078   0.00078   2.05311
+    R7        2.05002  -0.00156   0.00000  -0.00113  -0.00113   2.04889
+    A1        1.94369  -0.00047   0.00000   0.00235   0.00146   1.94516
+    A2        1.90540   0.00388   0.00000   0.02827   0.02799   1.93339
+    A3        1.98041  -0.00298   0.00000  -0.02364  -0.02399   1.95642
+    A4        1.79989   0.00392   0.00000   0.04745   0.04665   1.84654
+    A5        1.94770  -0.00296   0.00000  -0.04376  -0.04462   1.90308
+    A6        1.87619  -0.00049   0.00000  -0.00177  -0.00152   1.87467
+    A7        1.94369  -0.00047   0.00000   0.00235   0.00146   1.94516
+    A8        1.90540   0.00388   0.00000   0.02827   0.02799   1.93339
+    A9        1.98041  -0.00298   0.00000  -0.02364  -0.02399   1.95642
+   A10        1.79989   0.00392   0.00000   0.04745   0.04665   1.84654
+   A11        1.94770  -0.00296   0.00000  -0.04376  -0.04462   1.90308
+   A12        1.87619  -0.00049   0.00000  -0.00177  -0.00152   1.87467
+    D1       -0.52361  -0.00974   0.00000   0.00000   0.00001  -0.52360
+    D2        1.45236  -0.00305   0.00000   0.07470   0.07498   1.52735
+    D3       -2.73876  -0.00289   0.00000   0.07689   0.07661  -2.66215
+    D4        1.45236  -0.00305   0.00000   0.07470   0.07498   1.52735
+    D5       -2.85486   0.00365   0.00000   0.14941   0.14996  -2.70489
+    D6       -0.76279   0.00381   0.00000   0.15159   0.15159  -0.61120
+    D7       -2.73876  -0.00289   0.00000   0.07689   0.07661  -2.66215
+    D8       -0.76279   0.00381   0.00000   0.15159   0.15159  -0.61120
+    D9        1.32927   0.00396   0.00000   0.15378   0.15322   1.48249
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002954     0.000450     NO
+ RMS     Force            0.001589     0.000300     NO
+ Maximum Displacement     0.123666     0.001800     NO
+ RMS     Displacement     0.049338     0.001200     NO
+ Predicted change in Energy=-1.357446D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016401   -0.002982    0.003632
+      2          6           0       -1.516401    0.002982    0.003632
+      3          1           0        0.412204   -0.265935   -0.971968
+      4          1           0        0.405623    0.987211    0.223678
+      5          1           0        0.421575   -0.682877    0.744658
+      6          1           0       -1.912204    0.265935   -0.971968
+      7          1           0       -1.905623   -0.987211    0.223678
+      8          1           0       -1.921575    0.682877    0.744658
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.532814   0.000000
+     3  H    1.085173   2.177987   0.000000
+     4  H    1.086460   2.170554   1.732047   0.000000
+     5  H    1.084225   2.185240   1.766560   1.749534   0.000000
+     6  H    2.177987   1.085173   2.384482   2.705943   3.048536
+     7  H    2.170554   1.086460   2.705943   3.039769   2.404140
+     8  H    2.185240   1.084225   3.048536   2.404140   2.712128
+                    6          7          8
+     6  H    0.000000
+     7  H    1.732047   0.000000
+     8  H    1.766560   1.749534   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766407    0.001614
+      2          6           0        0.000000   -0.766407    0.001614
+      3          1           0        0.261411    1.163230   -0.973986
+      4          1           0       -0.991700    1.151773    0.221660
+      5          1           0        0.678314    1.174223    0.742640
+      6          1           0       -0.261411   -1.163230   -0.973986
+      7          1           0        0.991700   -1.151773    0.221660
+      8          1           0       -0.678314   -1.174223    0.742640
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9089201          19.9556672          19.8961421
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3135216886 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999967   -0.000000    0.000000    0.008132 Ang=   0.93 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264312146     A.U. after    9 cycles
+            NFock=  9  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000351094    0.008289023   -0.001495612
+      2        6          -0.000351094   -0.008289023   -0.001495612
+      3        1          -0.000190292   -0.004818227    0.001285915
+      4        1          -0.000043049   -0.000145488    0.000643965
+      5        1          -0.000056226   -0.000460381   -0.000434267
+      6        1           0.000190292    0.004818227    0.001285915
+      7        1           0.000043049    0.000145488    0.000643965
+      8        1           0.000056226    0.000460381   -0.000434267
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008289023 RMS     0.002840401
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004016658 RMS     0.001202488
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.38D-03 DEPred=-1.36D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.55D-01 DXNew= 2.1585D+00 1.0649D+00
+ Trust test= 1.02D+00 RLast= 3.55D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01553   0.05574   0.05844   0.05905   0.14916
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16723   0.20325
+     Eigenvalues ---    0.34710   0.41138   0.46969   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.41895621D-06 EMin= 1.55320064D-02
+ Quartic linear search produced a step of  0.18857.
+ Iteration  1 RMS(Cart)=  0.00958594 RMS(Int)=  0.00012396
+ Iteration  2 RMS(Cart)=  0.00007177 RMS(Int)=  0.00010070
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010070
+ Iteration  1 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000179
+ ClnCor:  largest displacement from symmetrization is 2.34D-10 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89660   0.00005   0.00087   0.00037   0.00124   2.89784
+    R2        2.05068  -0.00006  -0.00014  -0.00007  -0.00021   2.05047
+    R3        2.05311  -0.00002   0.00015  -0.00091  -0.00076   2.05235
+    R4        2.04889  -0.00003  -0.00021   0.00053   0.00031   2.04920
+    R5        2.05068  -0.00006  -0.00014  -0.00007  -0.00021   2.05047
+    R6        2.05311  -0.00002   0.00015  -0.00091  -0.00076   2.05235
+    R7        2.04889  -0.00003  -0.00021   0.00053   0.00031   2.04920
+    A1        1.94516  -0.00024   0.00028  -0.00106  -0.00098   1.94418
+    A2        1.93339   0.00079   0.00528  -0.00149   0.00373   1.93712
+    A3        1.95642  -0.00080  -0.00452   0.00068  -0.00393   1.95249
+    A4        1.84654   0.00164   0.00880   0.00146   0.01009   1.85663
+    A5        1.90308  -0.00131  -0.00841  -0.00042  -0.00903   1.89404
+    A6        1.87467   0.00004  -0.00029   0.00095   0.00071   1.87538
+    A7        1.94516  -0.00024   0.00028  -0.00106  -0.00098   1.94418
+    A8        1.93339   0.00079   0.00528  -0.00149   0.00373   1.93712
+    A9        1.95642  -0.00080  -0.00452   0.00068  -0.00393   1.95249
+   A10        1.84654   0.00164   0.00880   0.00146   0.01009   1.85663
+   A11        1.90308  -0.00131  -0.00841  -0.00042  -0.00903   1.89404
+   A12        1.87467   0.00004  -0.00029   0.00095   0.00071   1.87538
+    D1       -0.52360  -0.00402   0.00000   0.00000   0.00001  -0.52359
+    D2        1.52735  -0.00162   0.01414   0.00020   0.01440   1.54175
+    D3       -2.66215  -0.00156   0.01445   0.00084   0.01522  -2.64693
+    D4        1.52735  -0.00162   0.01414   0.00020   0.01440   1.54175
+    D5       -2.70489   0.00078   0.02828   0.00041   0.02880  -2.67609
+    D6       -0.61120   0.00083   0.02859   0.00104   0.02962  -0.58158
+    D7       -2.66215  -0.00156   0.01445   0.00084   0.01522  -2.64693
+    D8       -0.61120   0.00083   0.02859   0.00104   0.02962  -0.58158
+    D9        1.48249   0.00089   0.02889   0.00167   0.03044   1.51292
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000476     0.000450     NO
+ RMS     Force            0.000217     0.000300     YES
+ Maximum Displacement     0.024062     0.001800     NO
+ RMS     Displacement     0.009586     0.001200     NO
+ Predicted change in Energy=-3.609777D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016736    0.000375    0.002526
+      2          6           0       -1.516736   -0.000375    0.002526
+      3          1           0        0.412655   -0.260913   -0.973351
+      4          1           0        0.405262    0.987222    0.236411
+      5          1           0        0.421003   -0.690140    0.734414
+      6          1           0       -1.912655    0.260913   -0.973351
+      7          1           0       -1.905262   -0.987222    0.236411
+      8          1           0       -1.921003    0.690140    0.734414
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533472   0.000000
+     3  H    1.085061   2.177789   0.000000
+     4  H    1.086058   2.173505   1.738222   0.000000
+     5  H    1.084390   2.183178   1.760899   1.749799   0.000000
+     6  H    2.177789   1.085061   2.383142   2.713629   3.044162
+     7  H    2.173505   1.086058   2.713629   3.039235   2.397451
+     8  H    2.183178   1.084390   3.044162   2.397451   2.718485
+                    6          7          8
+     6  H    0.000000
+     7  H    1.738222   0.000000
+     8  H    1.760899   1.749799   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766736    0.001123
+      2          6           0        0.000000   -0.766736    0.001123
+      3          1           0        0.261482    1.162527   -0.974754
+      4          1           0       -0.986657    1.155744    0.235007
+      5          1           0        0.690713    1.170665    0.733011
+      6          1           0       -0.261482   -1.162527   -0.974754
+      7          1           0        0.986657   -1.155744    0.235007
+      8          1           0       -0.690713   -1.170665    0.733011
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8954207          19.9362617          19.8985687
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3090760469 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.000000   -0.000000    0.001483 Ang=   0.17 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264681503     A.U. after    8 cycles
+            NFock=  8  Conv=0.45D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000011531    0.005564636   -0.000990081
+      2        6          -0.000011531   -0.005564636   -0.000990081
+      3        1          -0.000000726   -0.003601154    0.000946969
+      4        1          -0.000004575   -0.000075346   -0.000002965
+      5        1           0.000035315   -0.000018240    0.000046077
+      6        1           0.000000726    0.003601154    0.000946969
+      7        1           0.000004575    0.000075346   -0.000002965
+      8        1          -0.000035315    0.000018240    0.000046077
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005564636 RMS     0.001954057
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002924367 RMS     0.000862395
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    16 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.69D-05 DEPred=-3.61D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 6.94D-02 DXNew= 2.1585D+00 2.0830D-01
+ Trust test= 1.02D+00 RLast= 6.94D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01515   0.05626   0.05805   0.05905   0.14945
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16711   0.20303
+     Eigenvalues ---    0.34718   0.41141   0.47032   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478291000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.02638021D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00128   -0.00128
+ Iteration  1 RMS(Cart)=  0.00012292 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000042
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000080
+ ClnCor:  largest displacement from symmetrization is 2.86D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89784   0.00004   0.00000   0.00010   0.00010   2.89794
+    R2        2.05047   0.00002  -0.00000   0.00003   0.00003   2.05050
+    R3        2.05235  -0.00007  -0.00000  -0.00015  -0.00015   2.05220
+    R4        2.04920   0.00006   0.00000   0.00012   0.00012   2.04932
+    R5        2.05047   0.00002  -0.00000   0.00003   0.00003   2.05050
+    R6        2.05235  -0.00007  -0.00000  -0.00015  -0.00015   2.05220
+    R7        2.04920   0.00006   0.00000   0.00012   0.00012   2.04932
+    A1        1.94418  -0.00003  -0.00000  -0.00009  -0.00009   1.94409
+    A2        1.93712   0.00055   0.00000   0.00013   0.00013   1.93725
+    A3        1.95249  -0.00050  -0.00001   0.00010   0.00009   1.95258
+    A4        1.85663   0.00100   0.00001   0.00002   0.00004   1.85667
+    A5        1.89404  -0.00095  -0.00001   0.00004   0.00002   1.89407
+    A6        1.87538  -0.00002   0.00000  -0.00020  -0.00020   1.87517
+    A7        1.94418  -0.00003  -0.00000  -0.00009  -0.00009   1.94409
+    A8        1.93712   0.00055   0.00000   0.00013   0.00013   1.93725
+    A9        1.95249  -0.00050  -0.00001   0.00010   0.00009   1.95258
+   A10        1.85663   0.00100   0.00001   0.00002   0.00004   1.85667
+   A11        1.89404  -0.00095  -0.00001   0.00004   0.00002   1.89407
+   A12        1.87538  -0.00002   0.00000  -0.00020  -0.00020   1.87517
+    D1       -0.52359  -0.00292   0.00000   0.00000  -0.00000  -0.52360
+    D2        1.54175  -0.00133   0.00002   0.00005   0.00007   1.54182
+    D3       -2.64693  -0.00132   0.00002  -0.00006  -0.00004  -2.64696
+    D4        1.54175  -0.00133   0.00002   0.00005   0.00007   1.54182
+    D5       -2.67609   0.00027   0.00004   0.00011   0.00015  -2.67594
+    D6       -0.58158   0.00028   0.00004   0.00000   0.00004  -0.58154
+    D7       -2.64693  -0.00132   0.00002  -0.00006  -0.00004  -2.64696
+    D8       -0.58158   0.00028   0.00004   0.00000   0.00004  -0.58154
+    D9        1.51292   0.00029   0.00004  -0.00011  -0.00007   1.51286
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000071     0.000450     YES
+ RMS     Force            0.000029     0.000300     YES
+ Maximum Displacement     0.000313     0.001800     YES
+ RMS     Displacement     0.000123     0.001200     YES
+ Predicted change in Energy=-6.204645D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0861         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0844         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0861         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0844         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.393          -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9887         -DE/DX =    0.0006              !
+ ! A3    A(2,1,5)              111.8695         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.377          -DE/DX =    0.001               !
+ ! A5    A(3,1,5)              108.5207         -DE/DX =   -0.001               !
+ ! A6    A(4,1,5)              107.4512         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.393          -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9887         -DE/DX =    0.0006              !
+ ! A9    A(1,2,8)              111.8695         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.377          -DE/DX =    0.001               !
+ ! A11   A(6,2,8)              108.5207         -DE/DX =   -0.001               !
+ ! A12   A(7,2,8)              107.4512         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -29.9996         -DE/DX =   -0.0029              !
+ ! D2    D(3,1,2,7)             88.3359         -DE/DX =   -0.0013              !
+ ! D3    D(3,1,2,8)           -151.6577         -DE/DX =   -0.0013              !
+ ! D4    D(4,1,2,6)             88.3359         -DE/DX =   -0.0013              !
+ ! D5    D(4,1,2,7)           -153.3286         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)            -33.3222         -DE/DX =    0.0003              !
+ ! D7    D(5,1,2,6)           -151.6577         -DE/DX =   -0.0013              !
+ ! D8    D(5,1,2,7)            -33.3222         -DE/DX =    0.0003              !
+ ! D9    D(5,1,2,8)             86.6842         -DE/DX =    0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01375386 RMS(Int)=  0.02530947
+ Iteration  2 RMS(Cart)=  0.00061439 RMS(Int)=  0.02530521
+ Iteration  3 RMS(Cart)=  0.00001119 RMS(Int)=  0.02530521
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02530521
+ Iteration  1 RMS(Cart)=  0.00805945 RMS(Int)=  0.01488730
+ Iteration  2 RMS(Cart)=  0.00473556 RMS(Int)=  0.01658877
+ Iteration  3 RMS(Cart)=  0.00278269 RMS(Int)=  0.01889049
+ Iteration  4 RMS(Cart)=  0.00163490 RMS(Int)=  0.02054738
+ Iteration  5 RMS(Cart)=  0.00096039 RMS(Int)=  0.02160045
+ Iteration  6 RMS(Cart)=  0.00056410 RMS(Int)=  0.02224231
+ Iteration  7 RMS(Cart)=  0.00033131 RMS(Int)=  0.02262660
+ Iteration  8 RMS(Cart)=  0.00019457 RMS(Int)=  0.02285467
+ Iteration  9 RMS(Cart)=  0.00011427 RMS(Int)=  0.02298941
+ Iteration 10 RMS(Cart)=  0.00006711 RMS(Int)=  0.02306880
+ Iteration 11 RMS(Cart)=  0.00003941 RMS(Int)=  0.02311552
+ Iteration 12 RMS(Cart)=  0.00002314 RMS(Int)=  0.02314299
+ Iteration 13 RMS(Cart)=  0.00001359 RMS(Int)=  0.02315913
+ Iteration 14 RMS(Cart)=  0.00000798 RMS(Int)=  0.02316861
+ Iteration 15 RMS(Cart)=  0.00000469 RMS(Int)=  0.02317418
+ Iteration 16 RMS(Cart)=  0.00000275 RMS(Int)=  0.02317745
+ Iteration 17 RMS(Cart)=  0.00000162 RMS(Int)=  0.02317937
+ Iteration 18 RMS(Cart)=  0.00000095 RMS(Int)=  0.02318050
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016452   -0.022925    0.008931
+      2          6           0       -1.516452    0.022925    0.008931
+      3          1           0        0.408687   -0.210097   -0.985573
+      4          1           0        0.403318    0.965475    0.238601
+      5          1           0        0.430928   -0.710424    0.738042
+      6          1           0       -1.908687    0.210097   -0.985573
+      7          1           0       -1.903318   -0.965475    0.238601
+      8          1           0       -1.930928    0.710424    0.738042
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533589   0.000000
+     3  H    1.085320   2.179334   0.000000
+     4  H    1.085978   2.150968   1.697233   0.000000
+     5  H    1.084458   2.204924   1.794902   1.748954   0.000000
+     6  H    2.179334   1.085320   2.355161   2.722970   3.048279
+     7  H    2.150968   1.085978   2.722970   3.008178   2.400666
+     8  H    2.204924   1.084458   3.048279   2.400666   2.756297
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697233   0.000000
+     8  H    1.794902   1.748954   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766795    0.003969
+      2          6           0        0.000000   -0.766795    0.003969
+      3          1           0        0.175362    1.164450   -0.990535
+      4          1           0       -0.999524    1.123937    0.233639
+      5          1           0        0.674800    1.201640    0.733081
+      6          1           0       -0.175362   -1.164450   -0.990535
+      7          1           0        0.999524   -1.123937    0.233639
+      8          1           0       -0.674800   -1.201640    0.733081
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0112366          19.9796031          19.8383155
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3096372291 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999947    0.000000    0.000000   -0.010284 Ang=  -1.18 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2237003792     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000808289    0.022432847   -0.003329223
+      2        6          -0.000808289   -0.022432847   -0.003329223
+      3        1          -0.000502375   -0.011303341    0.002215595
+      4        1           0.001670488    0.000454837    0.004444571
+      5        1          -0.001140029   -0.001787999   -0.003330943
+      6        1           0.000502375    0.011303341    0.002215595
+      7        1          -0.001670488   -0.000454837    0.004444571
+      8        1           0.001140029    0.001787999   -0.003330943
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.022432847 RMS     0.007562186
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.010136081 RMS     0.003367274
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01514   0.05271   0.05903   0.06089   0.14932
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16724   0.20319
+     Eigenvalues ---    0.34702   0.41141   0.47033   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478301000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.57558053D-03 EMin= 1.51390234D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05190775 RMS(Int)=  0.00219584
+ Iteration  2 RMS(Cart)=  0.00213211 RMS(Int)=  0.00050558
+ Iteration  3 RMS(Cart)=  0.00000334 RMS(Int)=  0.00050557
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050557
+ Iteration  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000048
+ ClnCor:  largest displacement from symmetrization is 1.26D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89806   0.00054   0.00000   0.00571   0.00571   2.90377
+    R2        2.05096  -0.00026   0.00000  -0.00062  -0.00062   2.05034
+    R3        2.05220   0.00195   0.00000  -0.00038  -0.00038   2.05182
+    R4        2.04933  -0.00154   0.00000  -0.00044  -0.00044   2.04889
+    R5        2.05096  -0.00026   0.00000  -0.00062  -0.00062   2.05034
+    R6        2.05220   0.00195   0.00000  -0.00038  -0.00038   2.05182
+    R7        2.04933  -0.00154   0.00000  -0.00044  -0.00044   2.04889
+    A1        1.94593  -0.00025   0.00000   0.00282   0.00183   1.94776
+    A2        1.90590   0.00388   0.00000   0.02972   0.02940   1.93530
+    A3        1.98338  -0.00315   0.00000  -0.02449  -0.02487   1.95851
+    A4        1.79467   0.00403   0.00000   0.05000   0.04911   1.84378
+    A5        1.94831  -0.00311   0.00000  -0.04645  -0.04740   1.90092
+    A6        1.87408  -0.00044   0.00000  -0.00186  -0.00160   1.87248
+    A7        1.94593  -0.00025   0.00000   0.00282   0.00183   1.94776
+    A8        1.90590   0.00388   0.00000   0.02972   0.02940   1.93530
+    A9        1.98338  -0.00315   0.00000  -0.02449  -0.02487   1.95851
+   A10        1.79467   0.00403   0.00000   0.05000   0.04911   1.84378
+   A11        1.94831  -0.00311   0.00000  -0.04645  -0.04740   1.90092
+   A12        1.87408  -0.00044   0.00000  -0.00186  -0.00160   1.87248
+    D1       -0.34907  -0.01014   0.00000   0.00000   0.00001  -0.34907
+    D2        1.62212  -0.00318   0.00000   0.07888   0.07919   1.70131
+    D3       -2.56940  -0.00306   0.00000   0.08147   0.08116  -2.48824
+    D4        1.62212  -0.00318   0.00000   0.07888   0.07919   1.70131
+    D5       -2.68988   0.00377   0.00000   0.15776   0.15838  -2.53150
+    D6       -0.59821   0.00389   0.00000   0.16034   0.16034  -0.43786
+    D7       -2.56940  -0.00306   0.00000   0.08147   0.08116  -2.48824
+    D8       -0.59821   0.00389   0.00000   0.16034   0.16034  -0.43786
+    D9        1.49346   0.00401   0.00000   0.16293   0.16231   1.65577
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003051     0.000450     NO
+ RMS     Force            0.001594     0.000300     NO
+ Maximum Displacement     0.129510     0.001800     NO
+ RMS     Displacement     0.051884     0.001200     NO
+ Predicted change in Energy=-1.470407D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018299   -0.003056    0.002460
+      2          6           0       -1.518299    0.003056    0.002460
+      3          1           0        0.416982   -0.179822   -0.991026
+      4          1           0        0.409210    0.963002    0.307135
+      5          1           0        0.425272   -0.743945    0.681431
+      6          1           0       -1.916982    0.179822   -0.991026
+      7          1           0       -1.909210   -0.963002    0.307135
+      8          1           0       -1.925272    0.743945    0.681431
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.536610   0.000000
+     3  H    1.084992   2.183064   0.000000
+     4  H    1.085774   2.174768   1.729545   0.000000
+     5  H    1.084226   2.190086   1.765054   1.747576   0.000000
+     6  H    2.183064   1.084992   2.361511   2.776646   3.022682
+     7  H    2.174768   1.085774   2.776646   3.014061   2.374424
+     8  H    2.190086   1.084226   3.022682   2.374424   2.781883
+                    6          7          8
+     6  H    0.000000
+     7  H    1.729545   0.000000
+     8  H    1.765054   1.747576   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768305    0.001093
+      2          6           0        0.000000   -0.768305    0.001093
+      3          1           0        0.175179    1.167688   -0.992392
+      4          1           0       -0.967604    1.155371    0.305768
+      5          1           0        0.739265    1.178221    0.680064
+      6          1           0       -0.175179   -1.167688   -0.992392
+      7          1           0        0.967604   -1.155371    0.305768
+      8          1           0       -0.739265   -1.178221    0.680064
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0952084          19.8540175          19.8107781
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2679428080 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999962   -0.000000   -0.000000    0.008773 Ang=   1.01 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252068266     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000221927    0.008138002   -0.001040119
+      2        6          -0.000221927   -0.008138002   -0.001040119
+      3        1          -0.000240657   -0.004876152    0.000856497
+      4        1           0.000020421    0.000050354    0.000825426
+      5        1          -0.000167702   -0.000368750   -0.000641805
+      6        1           0.000240657    0.004876152    0.000856497
+      7        1          -0.000020421   -0.000050354    0.000825426
+      8        1           0.000167702    0.000368750   -0.000641805
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008138002 RMS     0.002786677
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004005841 RMS     0.001209730
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.51D-03 DEPred=-1.47D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.75D-01 DXNew= 2.1585D+00 1.1261D+00
+ Trust test= 1.02D+00 RLast= 3.75D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01454   0.05550   0.05824   0.05889   0.14944
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16732   0.20309
+     Eigenvalues ---    0.34735   0.41144   0.46898   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478211000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.29785677D-06 EMin= 1.45442316D-02
+ Quartic linear search produced a step of  0.22047.
+ Iteration  1 RMS(Cart)=  0.01176975 RMS(Int)=  0.00017180
+ Iteration  2 RMS(Cart)=  0.00010750 RMS(Int)=  0.00013390
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013390
+ Iteration  1 RMS(Cart)=  0.00000096 RMS(Int)=  0.00000178
+ ClnCor:  largest displacement from symmetrization is 3.45D-10 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90377  -0.00018   0.00126  -0.00037   0.00089   2.90467
+    R2        2.05034  -0.00008  -0.00014  -0.00010  -0.00024   2.05010
+    R3        2.05182   0.00028  -0.00008  -0.00023  -0.00031   2.05150
+    R4        2.04889  -0.00021  -0.00010   0.00017   0.00007   2.04896
+    R5        2.05034  -0.00008  -0.00014  -0.00010  -0.00024   2.05010
+    R6        2.05182   0.00028  -0.00008  -0.00023  -0.00031   2.05150
+    R7        2.04889  -0.00021  -0.00010   0.00017   0.00007   2.04896
+    A1        1.94776  -0.00028   0.00040  -0.00144  -0.00130   1.94646
+    A2        1.93530   0.00075   0.00648  -0.00192   0.00448   1.93978
+    A3        1.95851  -0.00085  -0.00548   0.00072  -0.00487   1.95364
+    A4        1.84378   0.00170   0.01083   0.00187   0.01247   1.85624
+    A5        1.90092  -0.00127  -0.01045  -0.00021  -0.01092   1.89000
+    A6        1.87248   0.00009  -0.00035   0.00116   0.00088   1.87336
+    A7        1.94776  -0.00028   0.00040  -0.00144  -0.00130   1.94646
+    A8        1.93530   0.00075   0.00648  -0.00192   0.00448   1.93978
+    A9        1.95851  -0.00085  -0.00548   0.00072  -0.00487   1.95364
+   A10        1.84378   0.00170   0.01083   0.00187   0.01247   1.85624
+   A11        1.90092  -0.00127  -0.01045  -0.00021  -0.01092   1.89000
+   A12        1.87248   0.00009  -0.00035   0.00116   0.00088   1.87336
+    D1       -0.34907  -0.00401   0.00000   0.00000   0.00001  -0.34906
+    D2        1.70131  -0.00157   0.01746   0.00017   0.01772   1.71903
+    D3       -2.48824  -0.00153   0.01789   0.00081   0.01862  -2.46962
+    D4        1.70131  -0.00157   0.01746   0.00017   0.01772   1.71903
+    D5       -2.53150   0.00086   0.03492   0.00035   0.03542  -2.49608
+    D6       -0.43786   0.00090   0.03535   0.00099   0.03633  -0.40153
+    D7       -2.48824  -0.00153   0.01789   0.00081   0.01862  -2.46962
+    D8       -0.43786   0.00090   0.03535   0.00099   0.03633  -0.40153
+    D9        1.65577   0.00095   0.03578   0.00162   0.03724   1.69301
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000536     0.000450     NO
+ RMS     Force            0.000275     0.000300     YES
+ Maximum Displacement     0.029480     0.001800     NO
+ RMS     Displacement     0.011770     0.001200     NO
+ Predicted change in Energy=-5.081190D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018541    0.001074    0.001573
+      2          6           0       -1.518541   -0.001074    0.001573
+      3          1           0        0.416807   -0.173614   -0.992309
+      4          1           0        0.408742    0.961879    0.322735
+      5          1           0        0.424627   -0.751651    0.668002
+      6          1           0       -1.916807    0.173614   -0.992309
+      7          1           0       -1.908742   -0.961879    0.322735
+      8          1           0       -1.924627    0.751651    0.668002
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537083   0.000000
+     3  H    1.084866   2.182462   0.000000
+     4  H    1.085609   2.178266   1.737455   0.000000
+     5  H    1.084265   2.187097   1.758073   1.748041   0.000000
+     6  H    2.182462   1.084866   2.359306   2.785477   3.015802
+     7  H    2.178266   1.085609   2.785477   3.011906   2.368125
+     8  H    2.187097   1.084265   3.015802   2.368125   2.789070
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737455   0.000000
+     8  H    1.758073   1.748041   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768541    0.000699
+      2          6           0        0.000000   -0.768541    0.000699
+      3          1           0        0.175244    1.166563   -0.993183
+      4          1           0       -0.960258    1.160085    0.321861
+      5          1           0        0.753292    1.173575    0.667128
+      6          1           0       -0.175244   -1.166563   -0.993183
+      7          1           0        0.960258   -1.160085    0.321861
+      8          1           0       -0.753292   -1.173575    0.667128
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0642314          19.8406849          19.8173454
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2656210079 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999998    0.000000    0.000000    0.001820 Ang=   0.21 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252587599     A.U. after    8 cycles
+            NFock=  8  Conv=0.44D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000019706    0.005024647   -0.000625975
+      2        6           0.000019706   -0.005024647   -0.000625975
+      3        1          -0.000004047   -0.003305395    0.000584274
+      4        1           0.000019480   -0.000011366    0.000017735
+      5        1           0.000014027    0.000014609    0.000023967
+      6        1           0.000004047    0.003305395    0.000584274
+      7        1          -0.000019480    0.000011366    0.000017735
+      8        1          -0.000014027   -0.000014609    0.000023967
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005024647 RMS     0.001753761
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002637840 RMS     0.000776987
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    17 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.19D-05 DEPred=-5.08D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 8.51D-02 DXNew= 2.1585D+00 2.5536D-01
+ Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01420   0.05614   0.05776   0.05890   0.14972
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16726   0.20296
+     Eigenvalues ---    0.34750   0.41145   0.46912   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478181000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-4.20789074D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99685    0.00315
+ Iteration  1 RMS(Cart)=  0.00010348 RMS(Int)=  0.00000040
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000040
+ Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000081
+ ClnCor:  largest displacement from symmetrization is 2.14D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90467   0.00001  -0.00000   0.00001   0.00000   2.90467
+    R2        2.05010  -0.00000   0.00000  -0.00001  -0.00001   2.05009
+    R3        2.05150   0.00000   0.00000   0.00001   0.00001   2.05151
+    R4        2.04896   0.00001  -0.00000   0.00002   0.00002   2.04898
+    R5        2.05010  -0.00000   0.00000  -0.00001  -0.00001   2.05009
+    R6        2.05150   0.00000   0.00000   0.00001   0.00001   2.05151
+    R7        2.04896   0.00001  -0.00000   0.00002   0.00002   2.04898
+    A1        1.94646  -0.00002   0.00000  -0.00003  -0.00002   1.94643
+    A2        1.93978   0.00050  -0.00001   0.00010   0.00009   1.93987
+    A3        1.95364  -0.00046   0.00002   0.00005   0.00006   1.95370
+    A4        1.85624   0.00090  -0.00004   0.00006   0.00002   1.85626
+    A5        1.89000  -0.00085   0.00003   0.00008   0.00011   1.89011
+    A6        1.87336  -0.00002  -0.00000  -0.00027  -0.00027   1.87309
+    A7        1.94646  -0.00002   0.00000  -0.00003  -0.00002   1.94643
+    A8        1.93978   0.00050  -0.00001   0.00010   0.00009   1.93987
+    A9        1.95364  -0.00046   0.00002   0.00005   0.00006   1.95370
+   A10        1.85624   0.00090  -0.00004   0.00006   0.00002   1.85626
+   A11        1.89000  -0.00085   0.00003   0.00008   0.00011   1.89011
+   A12        1.87336  -0.00002  -0.00000  -0.00027  -0.00027   1.87309
+    D1       -0.34906  -0.00264  -0.00000   0.00000  -0.00000  -0.34906
+    D2        1.71903  -0.00119  -0.00006   0.00012   0.00006   1.71909
+    D3       -2.46962  -0.00119  -0.00006  -0.00012  -0.00018  -2.46979
+    D4        1.71903  -0.00119  -0.00006   0.00012   0.00006   1.71909
+    D5       -2.49608   0.00025  -0.00011   0.00024   0.00013  -2.49594
+    D6       -0.40153   0.00025  -0.00011   0.00000  -0.00011  -0.40164
+    D7       -2.46962  -0.00119  -0.00006  -0.00012  -0.00018  -2.46979
+    D8       -0.40153   0.00025  -0.00011   0.00000  -0.00011  -0.40164
+    D9        1.69301   0.00025  -0.00012  -0.00023  -0.00035   1.69266
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000030     0.000450     YES
+ RMS     Force            0.000013     0.000300     YES
+ Maximum Displacement     0.000224     0.001800     YES
+ RMS     Displacement     0.000104     0.001200     YES
+ Predicted change in Energy=-4.255476D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0849         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5237         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1412         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.9351         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3548         -DE/DX =    0.0009              !
+ ! A5    A(3,1,5)              108.289          -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.3356         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5237         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1412         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.9351         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3548         -DE/DX =    0.0009              !
+ ! A11   A(6,2,8)              108.289          -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.3356         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            -19.9996         -DE/DX =   -0.0026              !
+ ! D2    D(3,1,2,7)             98.4929         -DE/DX =   -0.0012              !
+ ! D3    D(3,1,2,8)           -141.4986         -DE/DX =   -0.0012              !
+ ! D4    D(4,1,2,6)             98.4929         -DE/DX =   -0.0012              !
+ ! D5    D(4,1,2,7)           -143.0146         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)            -23.0061         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)           -141.4986         -DE/DX =   -0.0012              !
+ ! D8    D(5,1,2,7)            -23.0061         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)             97.0024         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01360147 RMS(Int)=  0.02529626
+ Iteration  2 RMS(Cart)=  0.00062091 RMS(Int)=  0.02529198
+ Iteration  3 RMS(Cart)=  0.00001093 RMS(Int)=  0.02529198
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02529198
+ Iteration  1 RMS(Cart)=  0.00797525 RMS(Int)=  0.01486440
+ Iteration  2 RMS(Cart)=  0.00468600 RMS(Int)=  0.01656457
+ Iteration  3 RMS(Cart)=  0.00275250 RMS(Int)=  0.01886096
+ Iteration  4 RMS(Cart)=  0.00161616 RMS(Int)=  0.02051195
+ Iteration  5 RMS(Cart)=  0.00094867 RMS(Int)=  0.02156011
+ Iteration  6 RMS(Cart)=  0.00055675 RMS(Int)=  0.02219831
+ Iteration  7 RMS(Cart)=  0.00032671 RMS(Int)=  0.02258002
+ Iteration  8 RMS(Cart)=  0.00019170 RMS(Int)=  0.02280634
+ Iteration  9 RMS(Cart)=  0.00011248 RMS(Int)=  0.02293991
+ Iteration 10 RMS(Cart)=  0.00006599 RMS(Int)=  0.02301854
+ Iteration 11 RMS(Cart)=  0.00003872 RMS(Int)=  0.02306476
+ Iteration 12 RMS(Cart)=  0.00002272 RMS(Int)=  0.02309191
+ Iteration 13 RMS(Cart)=  0.00001333 RMS(Int)=  0.02310785
+ Iteration 14 RMS(Cart)=  0.00000782 RMS(Int)=  0.02311721
+ Iteration 15 RMS(Cart)=  0.00000459 RMS(Int)=  0.02312270
+ Iteration 16 RMS(Cart)=  0.00000269 RMS(Int)=  0.02312592
+ Iteration 17 RMS(Cart)=  0.00000158 RMS(Int)=  0.02312781
+ Iteration 18 RMS(Cart)=  0.00000093 RMS(Int)=  0.02312892
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018243   -0.022609    0.005417
+      2          6           0       -1.518243    0.022609    0.005417
+      3          1           0        0.415331   -0.122255   -0.999487
+      4          1           0        0.406412    0.940043    0.323511
+      5          1           0        0.432277   -0.772157    0.670559
+      6          1           0       -1.915331    0.122255   -0.999487
+      7          1           0       -1.906412   -0.940043    0.323511
+      8          1           0       -1.932277    0.772157    0.670559
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537150   0.000000
+     3  H    1.085100   2.183925   0.000000
+     4  H    1.085615   2.155728   1.696727   0.000000
+     5  H    1.084278   2.208754   1.792126   1.747210   0.000000
+     6  H    2.183925   1.085100   2.343454   2.794565   3.016669
+     7  H    2.155728   1.085615   2.794565   2.980584   2.370252
+     8  H    2.208754   1.084278   3.016669   2.370252   2.824185
+                    6          7          8
+     6  H    0.000000
+     7  H    1.696727   0.000000
+     8  H    1.792126   1.747210   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768575    0.002408
+      2          6           0        0.000000   -0.768575    0.002408
+      3          1           0        0.087921    1.168424   -1.002497
+      4          1           0       -0.973655    1.128258    0.320501
+      5          1           0        0.737044    1.204480    0.667549
+      6          1           0       -0.087921   -1.168424   -1.002497
+      7          1           0        0.973655   -1.128258    0.320501
+      8          1           0       -0.737044   -1.204480    0.667549
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1746770          19.8653107          19.7781134
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2665071750 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999946   -0.000000   -0.000000   -0.010433 Ang=  -1.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2226339827     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000721676    0.022142886   -0.002137803
+      2        6          -0.000721676   -0.022142886   -0.002137803
+      3        1          -0.000392110   -0.010969669    0.001151213
+      4        1           0.001577830    0.000034623    0.004518430
+      5        1          -0.001205576   -0.001541182   -0.003531840
+      6        1           0.000392110    0.010969669    0.001151213
+      7        1          -0.001577830   -0.000034622    0.004518430
+      8        1           0.001205576    0.001541182   -0.003531840
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.022142886 RMS     0.007396061
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009761109 RMS     0.003271635
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01418   0.05260   0.05889   0.06063   0.14959
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16745   0.20311
+     Eigenvalues ---    0.34736   0.41145   0.46913   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478181000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.77193749D-03 EMin= 1.41757442D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05497778 RMS(Int)=  0.00245578
+ Iteration  2 RMS(Cart)=  0.00238080 RMS(Int)=  0.00056627
+ Iteration  3 RMS(Cart)=  0.00000424 RMS(Int)=  0.00056626
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056626
+ Iteration  1 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000096
+ ClnCor:  largest displacement from symmetrization is 1.41D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90479   0.00042   0.00000   0.00537   0.00537   2.91016
+    R2        2.05054  -0.00020   0.00000  -0.00069  -0.00069   2.04985
+    R3        2.05151   0.00192   0.00000  -0.00005  -0.00005   2.05146
+    R4        2.04899  -0.00156   0.00000  -0.00069  -0.00069   2.04830
+    R5        2.05054  -0.00020   0.00000  -0.00069  -0.00069   2.04985
+    R6        2.05151   0.00192   0.00000  -0.00005  -0.00005   2.05146
+    R7        2.04899  -0.00156   0.00000  -0.00069  -0.00069   2.04830
+    A1        1.94818  -0.00009   0.00000   0.00294   0.00183   1.95001
+    A2        1.90850   0.00371   0.00000   0.03076   0.03040   1.93890
+    A3        1.98452  -0.00320   0.00000  -0.02600  -0.02643   1.95809
+    A4        1.79460   0.00388   0.00000   0.05326   0.05226   1.84685
+    A5        1.94431  -0.00302   0.00000  -0.04922  -0.05028   1.89402
+    A6        1.87204  -0.00036   0.00000  -0.00158  -0.00128   1.87076
+    A7        1.94818  -0.00009   0.00000   0.00294   0.00183   1.95001
+    A8        1.90850   0.00371   0.00000   0.03076   0.03040   1.93890
+    A9        1.98452  -0.00320   0.00000  -0.02600  -0.02643   1.95809
+   A10        1.79460   0.00388   0.00000   0.05326   0.05226   1.84685
+   A11        1.94431  -0.00302   0.00000  -0.04922  -0.05028   1.89402
+   A12        1.87204  -0.00036   0.00000  -0.00158  -0.00128   1.87076
+    D1       -0.17454  -0.00976   0.00000   0.00000   0.00001  -0.17453
+    D2        1.79930  -0.00296   0.00000   0.08384   0.08419   1.88348
+    D3       -2.39223  -0.00289   0.00000   0.08651   0.08617  -2.30606
+    D4        1.79930  -0.00296   0.00000   0.08384   0.08419   1.88348
+    D5       -2.51005   0.00383   0.00000   0.16767   0.16836  -2.34169
+    D6       -0.41840   0.00390   0.00000   0.17035   0.17034  -0.24805
+    D7       -2.39223  -0.00289   0.00000   0.08651   0.08617  -2.30606
+    D8       -0.41840   0.00390   0.00000   0.17035   0.17034  -0.24805
+    D9        1.67326   0.00397   0.00000   0.17302   0.17232   1.84559
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003128     0.000450     NO
+ RMS     Force            0.001601     0.000300     NO
+ Maximum Displacement     0.135658     0.001800     NO
+ RMS     Displacement     0.054968     0.001200     NO
+ Predicted change in Energy=-1.607498D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019994   -0.001338    0.000917
+      2          6           0       -1.519994    0.001338    0.000917
+      3          1           0        0.421394   -0.089857   -1.002920
+      4          1           0        0.412256    0.930913    0.395298
+      5          1           0        0.427977   -0.802236    0.606705
+      6          1           0       -1.921394    0.089857   -1.002920
+      7          1           0       -1.912256   -0.930913    0.395298
+      8          1           0       -1.927977    0.802236    0.606705
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539991   0.000000
+     3  H    1.084733   2.187463   0.000000
+     4  H    1.085586   2.180192   1.731205   0.000000
+     5  H    1.083913   2.192556   1.760232   1.746066   0.000000
+     6  H    2.187463   1.084733   2.349672   2.847510   2.984337
+     7  H    2.180192   1.085586   2.847510   2.978213   2.353283
+     8  H    2.192556   1.083913   2.984337   2.353283   2.850412
+                    6          7          8
+     6  H    0.000000
+     7  H    1.731205   0.000000
+     8  H    1.760232   1.746066   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769996    0.000407
+      2          6           0        0.000000   -0.769996    0.000407
+      3          1           0        0.087822    1.171549   -1.003429
+      4          1           0       -0.932931    1.160637    0.394789
+      5          1           0        0.800188    1.179369    0.606196
+      6          1           0       -0.087822   -1.171549   -1.003429
+      7          1           0        0.932931   -1.160637    0.394789
+      8          1           0       -0.800188   -1.179369    0.606196
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2477855          19.7604266          19.7418118
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2277103907 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999956   -0.000000   -0.000000    0.009373 Ang=   1.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242744279     A.U. after    9 cycles
+            NFock=  9  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000018710    0.007000960   -0.000468001
+      2        6          -0.000018710   -0.007000960   -0.000468001
+      3        1          -0.000254757   -0.003866937    0.000246174
+      4        1          -0.000081262   -0.000194192    0.000832711
+      5        1          -0.000129112   -0.000496185   -0.000610884
+      6        1           0.000254757    0.003866937    0.000246174
+      7        1           0.000081262    0.000194192    0.000832711
+      8        1           0.000129112    0.000496185   -0.000610884
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007000960 RMS     0.002339610
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003169112 RMS     0.000977651
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.64D-03 DEPred=-1.61D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.99D-01 DXNew= 2.1585D+00 1.1959D+00
+ Trust test= 1.02D+00 RLast= 3.99D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01366   0.05556   0.05783   0.05877   0.14968
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16756   0.20291
+     Eigenvalues ---    0.34789   0.41149   0.46886   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478161000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.73422781D-06 EMin= 1.36643170D-02
+ Quartic linear search produced a step of  0.23850.
+ Iteration  1 RMS(Cart)=  0.01361210 RMS(Int)=  0.00021950
+ Iteration  2 RMS(Cart)=  0.00014349 RMS(Int)=  0.00016531
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016531
+ Iteration  1 RMS(Cart)=  0.00000224 RMS(Int)=  0.00000420
+ Iteration  2 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000468
+ Iteration  3 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000533
+ ClnCor:  largest displacement from symmetrization is 4.38D-10 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91016  -0.00045   0.00128  -0.00119   0.00009   2.91025
+    R2        2.04985  -0.00001  -0.00017   0.00009  -0.00008   2.04977
+    R3        2.05146   0.00011  -0.00001  -0.00073  -0.00074   2.05072
+    R4        2.04830  -0.00002  -0.00016   0.00076   0.00060   2.04890
+    R5        2.04985  -0.00001  -0.00017   0.00009  -0.00008   2.04977
+    R6        2.05146   0.00011  -0.00001  -0.00073  -0.00074   2.05072
+    R7        2.04830  -0.00002  -0.00016   0.00076   0.00060   2.04890
+    A1        1.95001  -0.00033   0.00044  -0.00200  -0.00189   1.94811
+    A2        1.93890   0.00057   0.00725  -0.00201   0.00515   1.94404
+    A3        1.95809  -0.00074  -0.00630   0.00078  -0.00566   1.95243
+    A4        1.84685   0.00147   0.01246   0.00234   0.01454   1.86139
+    A5        1.89402  -0.00097  -0.01199  -0.00020  -0.01252   1.88150
+    A6        1.87076   0.00012  -0.00031   0.00131   0.00109   1.87185
+    A7        1.95001  -0.00033   0.00044  -0.00200  -0.00189   1.94811
+    A8        1.93890   0.00057   0.00725  -0.00201   0.00515   1.94404
+    A9        1.95809  -0.00074  -0.00630   0.00078  -0.00566   1.95243
+   A10        1.84685   0.00147   0.01246   0.00234   0.01454   1.86139
+   A11        1.89402  -0.00097  -0.01199  -0.00020  -0.01252   1.88150
+   A12        1.87076   0.00012  -0.00031   0.00131   0.00109   1.87185
+    D1       -0.17453  -0.00317   0.00000   0.00000   0.00000  -0.17453
+    D2        1.88348  -0.00117   0.02008   0.00033   0.02051   1.90399
+    D3       -2.30606  -0.00113   0.02055   0.00115   0.02160  -2.28446
+    D4        1.88348  -0.00117   0.02008   0.00033   0.02051   1.90399
+    D5       -2.34169   0.00083   0.04015   0.00067   0.04101  -2.30068
+    D6       -0.24805   0.00087   0.04063   0.00149   0.04210  -0.20595
+    D7       -2.30606  -0.00113   0.02055   0.00115   0.02160  -2.28446
+    D8       -0.24805   0.00087   0.04063   0.00149   0.04210  -0.20595
+    D9        1.84559   0.00091   0.04110   0.00230   0.04320   1.88878
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000585     0.000450     NO
+ RMS     Force            0.000300     0.000300     YES
+ Maximum Displacement     0.033464     0.001800     NO
+ RMS     Displacement     0.013612     0.001200     NO
+ Predicted change in Energy=-6.492656D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020010    0.003521    0.000554
+      2          6           0       -1.520010   -0.003521    0.000554
+      3          1           0        0.420039   -0.082535   -1.004000
+      4          1           0        0.411494    0.927786    0.413006
+      5          1           0        0.427540   -0.809809    0.590440
+      6          1           0       -1.920039    0.082535   -1.004000
+      7          1           0       -1.911494   -0.927786    0.413006
+      8          1           0       -1.927540    0.809809    0.590440
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540036   0.000000
+     3  H    1.084692   2.186129   0.000000
+     4  H    1.085193   2.183611   1.740325   0.000000
+     5  H    1.084229   2.188840   1.752490   1.746705   0.000000
+     6  H    2.186129   1.084692   2.345892   2.856291   2.974835
+     7  H    2.183611   1.085193   2.856291   2.973116   2.348719
+     8  H    2.188840   1.084229   2.974835   2.348719   2.858246
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740325   0.000000
+     8  H    1.752490   1.746705   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770018    0.000246
+      2          6           0        0.000000   -0.770018    0.000246
+      3          1           0        0.087884    1.169649   -1.004308
+      4          1           0       -0.922466    1.165723    0.412698
+      5          1           0        0.815185    1.173825    0.590132
+      6          1           0       -0.087884   -1.169649   -1.004308
+      7          1           0        0.922466   -1.165723    0.412698
+      8          1           0       -0.815185   -1.173825    0.590132
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1955431          19.7610879          19.7547941
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2303626248 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999998   -0.000000    0.000000    0.002137 Ang=   0.24 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243404876     A.U. after    8 cycles
+            NFock=  8  Conv=0.31D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000071459    0.003125792   -0.000231138
+      2        6           0.000071459   -0.003125792   -0.000231138
+      3        1           0.000007939   -0.001988556    0.000170057
+      4        1          -0.000001821   -0.000063298   -0.000001393
+      5        1           0.000025893   -0.000025687    0.000062474
+      6        1          -0.000007939    0.001988556    0.000170057
+      7        1           0.000001821    0.000063298   -0.000001393
+      8        1          -0.000025893    0.000025687    0.000062474
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003125792 RMS     0.001073223
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001571755 RMS     0.000463416
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    18 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.61D-05 DEPred=-6.49D-05 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 9.87D-02 DXNew= 2.1585D+00 2.9595D-01
+ Trust test= 1.02D+00 RLast= 9.87D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01341   0.05631   0.05729   0.05879   0.14992
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16754   0.20278
+     Eigenvalues ---    0.34780   0.41149   0.46945   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478161000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.12716727D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99734    0.00266
+ Iteration  1 RMS(Cart)=  0.00012774 RMS(Int)=  0.00000026
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000025
+ Iteration  1 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000071
+ ClnCor:  largest displacement from symmetrization is 1.81D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91025  -0.00003  -0.00000  -0.00014  -0.00014   2.91010
+    R2        2.04977   0.00000   0.00000   0.00001   0.00001   2.04978
+    R3        2.05072  -0.00006   0.00000  -0.00011  -0.00011   2.05061
+    R4        2.04890   0.00006  -0.00000   0.00014   0.00014   2.04903
+    R5        2.04977   0.00000   0.00000   0.00001   0.00001   2.04978
+    R6        2.05072  -0.00006   0.00000  -0.00011  -0.00011   2.05061
+    R7        2.04890   0.00006  -0.00000   0.00014   0.00014   2.04903
+    A1        1.94811  -0.00000   0.00001   0.00008   0.00009   1.94820
+    A2        1.94404   0.00030  -0.00001   0.00009   0.00008   1.94412
+    A3        1.95243  -0.00028   0.00002  -0.00004  -0.00003   1.95240
+    A4        1.86139   0.00053  -0.00004   0.00006   0.00002   1.86141
+    A5        1.88150  -0.00050   0.00003   0.00012   0.00016   1.88166
+    A6        1.87185  -0.00003  -0.00000  -0.00032  -0.00032   1.87153
+    A7        1.94811  -0.00000   0.00001   0.00008   0.00009   1.94820
+    A8        1.94404   0.00030  -0.00001   0.00009   0.00008   1.94412
+    A9        1.95243  -0.00028   0.00002  -0.00004  -0.00003   1.95240
+   A10        1.86139   0.00053  -0.00004   0.00006   0.00002   1.86141
+   A11        1.88150  -0.00050   0.00003   0.00012   0.00016   1.88166
+   A12        1.87185  -0.00003  -0.00000  -0.00032  -0.00032   1.87153
+    D1       -0.17453  -0.00157  -0.00000   0.00000  -0.00000  -0.17453
+    D2        1.90399  -0.00070  -0.00005   0.00019   0.00014   1.90413
+    D3       -2.28446  -0.00072  -0.00006  -0.00019  -0.00024  -2.28471
+    D4        1.90399  -0.00070  -0.00005   0.00019   0.00014   1.90413
+    D5       -2.30068   0.00017  -0.00011   0.00039   0.00028  -2.30041
+    D6       -0.20595   0.00015  -0.00011   0.00001  -0.00010  -0.20605
+    D7       -2.28446  -0.00072  -0.00006  -0.00019  -0.00024  -2.28471
+    D8       -0.20595   0.00015  -0.00011   0.00001  -0.00010  -0.20605
+    D9        1.88878   0.00013  -0.00011  -0.00037  -0.00048   1.88830
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000063     0.000450     YES
+ RMS     Force            0.000027     0.000300     YES
+ Maximum Displacement     0.000289     0.001800     YES
+ RMS     Displacement     0.000128     0.001200     YES
+ Predicted change in Energy=-5.412515D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0852         -DE/DX =   -0.0001              !
+ ! R4    R(1,5)                  1.0842         -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =   -0.0001              !
+ ! R7    R(2,8)                  1.0842         -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.6187         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.3855         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.866          -DE/DX =   -0.0003              !
+ ! A4    A(3,1,4)              106.6498         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              107.8022         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.2491         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6187         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.3855         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.866          -DE/DX =   -0.0003              !
+ ! A10   A(6,2,7)              106.6498         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              107.8022         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.2491         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             -9.9997         -DE/DX =   -0.0016              !
+ ! D2    D(3,1,2,7)            109.0905         -DE/DX =   -0.0007              !
+ ! D3    D(3,1,2,8)           -130.8902         -DE/DX =   -0.0007              !
+ ! D4    D(4,1,2,6)            109.0905         -DE/DX =   -0.0007              !
+ ! D5    D(4,1,2,7)           -131.8193         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)            -11.8            -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)           -130.8902         -DE/DX =   -0.0007              !
+ ! D8    D(5,1,2,7)            -11.8            -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)            108.2193         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01350545 RMS(Int)=  0.02528773
+ Iteration  2 RMS(Cart)=  0.00062460 RMS(Int)=  0.02528344
+ Iteration  3 RMS(Cart)=  0.00001076 RMS(Int)=  0.02528343
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02528343
+ Iteration  1 RMS(Cart)=  0.00792732 RMS(Int)=  0.01485045
+ Iteration  2 RMS(Cart)=  0.00465966 RMS(Int)=  0.01655022
+ Iteration  3 RMS(Cart)=  0.00273716 RMS(Int)=  0.01884347
+ Iteration  4 RMS(Cart)=  0.00160699 RMS(Int)=  0.02049109
+ Iteration  5 RMS(Cart)=  0.00094308 RMS(Int)=  0.02153656
+ Iteration  6 RMS(Cart)=  0.00055332 RMS(Int)=  0.02217283
+ Iteration  7 RMS(Cart)=  0.00032458 RMS(Int)=  0.02255321
+ Iteration  8 RMS(Cart)=  0.00019038 RMS(Int)=  0.02277865
+ Iteration  9 RMS(Cart)=  0.00011166 RMS(Int)=  0.02291165
+ Iteration 10 RMS(Cart)=  0.00006549 RMS(Int)=  0.02298991
+ Iteration 11 RMS(Cart)=  0.00003841 RMS(Int)=  0.02303590
+ Iteration 12 RMS(Cart)=  0.00002253 RMS(Int)=  0.02306290
+ Iteration 13 RMS(Cart)=  0.00001321 RMS(Int)=  0.02307875
+ Iteration 14 RMS(Cart)=  0.00000775 RMS(Int)=  0.02308804
+ Iteration 15 RMS(Cart)=  0.00000454 RMS(Int)=  0.02309350
+ Iteration 16 RMS(Cart)=  0.00000266 RMS(Int)=  0.02309669
+ Iteration 17 RMS(Cart)=  0.00000156 RMS(Int)=  0.02309857
+ Iteration 18 RMS(Cart)=  0.00000092 RMS(Int)=  0.02309967
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019745   -0.020317    0.001791
+      2          6           0       -1.519745    0.020317    0.001791
+      3          1           0        0.420923   -0.030909   -1.006192
+      4          1           0        0.408192    0.905971    0.412424
+      5          1           0        0.433225   -0.830520    0.591977
+      6          1           0       -1.920923    0.030909   -1.006192
+      7          1           0       -1.908192   -0.905971    0.412424
+      8          1           0       -1.933225    0.830520    0.591977
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540026   0.000000
+     3  H    1.084935   2.187429   0.000000
+     4  H    1.085135   2.161005   1.700111   0.000000
+     5  H    1.084304   2.210506   1.787085   1.745929   0.000000
+     6  H    2.187429   1.084935   2.342661   2.864084   2.972914
+     7  H    2.161005   1.085135   2.864084   2.940878   2.349502
+     8  H    2.210506   1.084304   2.972914   2.349502   2.891217
+                    6          7          8
+     6  H    0.000000
+     7  H    1.700111   0.000000
+     8  H    1.787085   1.745929   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.769914   -0.000796   -0.012383
+      2          6           0       -0.769914   -0.000796    0.012383
+      3          1           0        1.171179    1.007187   -0.018840
+      4          1           0        1.148793   -0.411429    0.917859
+      5          1           0        1.191721   -0.590982   -0.818281
+      6          1           0       -1.171179    1.007187    0.018840
+      7          1           0       -1.148793   -0.411429   -0.917859
+      8          1           0       -1.191721   -0.590982    0.818281
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2902854          19.7675554          19.7378911
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2314822826 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.23D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.501221   -0.501221   -0.498776    0.498776 Ang=-119.84 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656811.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2221816740     A.U. after    9 cycles
+            NFock=  9  Conv=0.29D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000485294    0.020271490   -0.000899159
+      2        6          -0.000485292   -0.020271489   -0.000899157
+      3        1          -0.000268150   -0.009594583    0.000124519
+      4        1           0.001445184   -0.000435688    0.004500875
+      5        1          -0.001282198   -0.001261079   -0.003726235
+      6        1           0.000268148    0.009594583    0.000124517
+      7        1          -0.001445185    0.000435688    0.004500874
+      8        1           0.001282198    0.001261080   -0.003726235
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.020271490 RMS     0.006731618
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008633669 RMS     0.002983910
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01338   0.05281   0.05880   0.06021   0.14982
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16780   0.20295
+     Eigenvalues ---    0.34773   0.41149   0.46945   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478161000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.92899648D-03 EMin= 1.33787698D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05751898 RMS(Int)=  0.00269493
+ Iteration  2 RMS(Cart)=  0.00260175 RMS(Int)=  0.00062197
+ Iteration  3 RMS(Cart)=  0.00000520 RMS(Int)=  0.00062195
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062195
+ Iteration  1 RMS(Cart)=  0.00000337 RMS(Int)=  0.00000633
+ Iteration  2 RMS(Cart)=  0.00000198 RMS(Int)=  0.00000706
+ Iteration  3 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000804
+ Iteration  4 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000874
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91023   0.00014   0.00000   0.00331   0.00331   2.91354
+    R2        2.05023  -0.00012   0.00000  -0.00046  -0.00046   2.04977
+    R3        2.05061   0.00185   0.00000  -0.00062  -0.00062   2.04999
+    R4        2.04904  -0.00157   0.00000  -0.00005  -0.00005   2.04899
+    R5        2.05023  -0.00012   0.00000  -0.00046  -0.00046   2.04977
+    R6        2.05061   0.00185   0.00000  -0.00062  -0.00062   2.04999
+    R7        2.04904  -0.00157   0.00000  -0.00005  -0.00005   2.04899
+    A1        1.94970   0.00001   0.00000   0.00235   0.00113   1.95083
+    A2        1.91274   0.00338   0.00000   0.03128   0.03090   1.94364
+    A3        1.98331  -0.00313   0.00000  -0.02787  -0.02835   1.95496
+    A4        1.80035   0.00347   0.00000   0.05612   0.05506   1.85541
+    A5        1.93627  -0.00271   0.00000  -0.05129  -0.05250   1.88377
+    A6        1.87062  -0.00024   0.00000  -0.00072  -0.00039   1.87023
+    A7        1.94970   0.00001   0.00000   0.00235   0.00113   1.95083
+    A8        1.91274   0.00338   0.00000   0.03128   0.03090   1.94364
+    A9        1.98331  -0.00313   0.00000  -0.02787  -0.02835   1.95496
+   A10        1.80035   0.00347   0.00000   0.05612   0.05506   1.85541
+   A11        1.93627  -0.00271   0.00000  -0.05129  -0.05250   1.88377
+   A12        1.87062  -0.00024   0.00000  -0.00072  -0.00039   1.87023
+    D1       -0.00001  -0.00863   0.00000   0.00000   0.00001   0.00001
+    D2        1.98413  -0.00241   0.00000   0.08798   0.08836   2.07249
+    D3       -2.20699  -0.00240   0.00000   0.09081   0.09042  -2.11657
+    D4        1.98413  -0.00241   0.00000   0.08798   0.08836   2.07249
+    D5       -2.31491   0.00381   0.00000   0.17596   0.17670  -2.13821
+    D6       -0.22285   0.00383   0.00000   0.17879   0.17877  -0.04409
+    D7       -2.20699  -0.00240   0.00000   0.09081   0.09042  -2.11657
+    D8       -0.22285   0.00383   0.00000   0.17879   0.17877  -0.04409
+    D9        1.86920   0.00384   0.00000   0.18161   0.18083   2.05003
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003167     0.000450     NO
+ RMS     Force            0.001599     0.000300     NO
+ Maximum Displacement     0.138590     0.001800     NO
+ RMS     Displacement     0.057527     0.001200     NO
+ Predicted change in Energy=-1.722278D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020886    0.002156   -0.000090
+      2          6           0       -1.520886   -0.002156   -0.000089
+      3          1           0        0.423249    0.003284   -1.007393
+      4          1           0        0.413568    0.889038    0.485763
+      5          1           0        0.429655   -0.855914    0.521720
+      6          1           0       -1.923249   -0.003284   -1.007393
+      7          1           0       -1.913568   -0.889038    0.485763
+      8          1           0       -1.929655    0.855914    0.521720
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541779   0.000000
+     3  H    1.084692   2.189601   0.000000
+     4  H    1.084809   2.184581   1.736136   0.000000
+     5  H    1.084278   2.192213   1.753980   1.745396   0.000000
+     6  H    2.189601   1.084692   2.346507   2.913154   2.932801
+     7  H    2.184581   1.084809   2.913154   2.928671   2.343733
+     8  H    2.192213   1.084278   2.932801   2.343733   2.914909
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736136   0.000000
+     8  H    1.753980   1.745396   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.770885    0.000040   -0.002671
+      2          6           0       -0.770885    0.000040    0.002671
+      3          1           0        1.173247    1.007343   -0.004062
+      4          1           0        1.169111   -0.485812    0.881736
+      5          1           0        1.174273   -0.521769   -0.863283
+      6          1           0       -1.173247    1.007343    0.004062
+      7          1           0       -1.169111   -0.485812   -0.881736
+      8          1           0       -1.174273   -0.521769    0.863282
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3191888          19.7099635          19.7096599
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2071018153 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999994   -0.000000   -0.003577   -0.000000 Ang=  -0.41 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656783.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239249881     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000184984    0.003933480   -0.000124805
+      2        6           0.000184985   -0.003933480   -0.000124805
+      3        1          -0.000270338   -0.001992351   -0.000093784
+      4        1          -0.000051505   -0.000134163    0.000927567
+      5        1          -0.000174001   -0.000370262   -0.000708977
+      6        1           0.000270337    0.001992351   -0.000093785
+      7        1           0.000051505    0.000134163    0.000927567
+      8        1           0.000174001    0.000370262   -0.000708977
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003933480 RMS     0.001326790
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001684979 RMS     0.000595262
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.74D-03 DEPred=-1.72D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.18D-01 DXNew= 2.1585D+00 1.2547D+00
+ Trust test= 1.01D+00 RLast= 4.18D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01312   0.05595   0.05731   0.05872   0.14984
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16793   0.20273
+     Eigenvalues ---    0.34823   0.41151   0.46837   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478131000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-8.71262698D-06 EMin= 1.31218458D-02
+ Quartic linear search produced a step of  0.24015.
+ Iteration  1 RMS(Cart)=  0.01437568 RMS(Int)=  0.00024230
+ Iteration  2 RMS(Cart)=  0.00015877 RMS(Int)=  0.00018278
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00018278
+ Iteration  1 RMS(Cart)=  0.00000332 RMS(Int)=  0.00000622
+ Iteration  2 RMS(Cart)=  0.00000195 RMS(Int)=  0.00000694
+ Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00000790
+ Iteration  4 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000859
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91354  -0.00068   0.00080  -0.00183  -0.00104   2.91250
+    R2        2.04977  -0.00002  -0.00011   0.00005  -0.00006   2.04971
+    R3        2.04999   0.00029  -0.00015  -0.00020  -0.00035   2.04965
+    R4        2.04899  -0.00011  -0.00001   0.00056   0.00055   2.04953
+    R5        2.04977  -0.00002  -0.00011   0.00005  -0.00006   2.04971
+    R6        2.04999   0.00029  -0.00015  -0.00020  -0.00035   2.04965
+    R7        2.04899  -0.00011  -0.00001   0.00056   0.00055   2.04953
+    A1        1.95083  -0.00034   0.00027  -0.00217  -0.00226   1.94857
+    A2        1.94364   0.00026   0.00742  -0.00211   0.00520   1.94884
+    A3        1.95496  -0.00049  -0.00681   0.00094  -0.00602   1.94894
+    A4        1.85541   0.00100   0.01322   0.00254   0.01548   1.87089
+    A5        1.88377  -0.00049  -0.01261  -0.00008  -0.01307   1.87071
+    A6        1.87023   0.00013  -0.00009   0.00113   0.00113   1.87136
+    A7        1.95083  -0.00034   0.00027  -0.00217  -0.00226   1.94857
+    A8        1.94364   0.00026   0.00742  -0.00211   0.00520   1.94884
+    A9        1.95496  -0.00049  -0.00681   0.00094  -0.00602   1.94894
+   A10        1.85541   0.00100   0.01322   0.00254   0.01548   1.87089
+   A11        1.88377  -0.00049  -0.01261  -0.00008  -0.01307   1.87071
+   A12        1.87023   0.00013  -0.00009   0.00113   0.00113   1.87136
+    D1        0.00001  -0.00168   0.00000   0.00000  -0.00000   0.00001
+    D2        2.07249  -0.00048   0.02122   0.00036   0.02168   2.09417
+    D3       -2.11657  -0.00046   0.02171   0.00099   0.02258  -2.09399
+    D4        2.07249  -0.00048   0.02122   0.00036   0.02168   2.09417
+    D5       -2.13821   0.00073   0.04243   0.00072   0.04336  -2.09484
+    D6       -0.04409   0.00074   0.04293   0.00135   0.04427   0.00018
+    D7       -2.11657  -0.00046   0.02171   0.00099   0.02258  -2.09399
+    D8       -0.04409   0.00074   0.04293   0.00135   0.04427   0.00018
+    D9        2.05003   0.00076   0.04343   0.00198   0.04517   2.09520
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000677     0.000450     NO
+ RMS     Force            0.000336     0.000300     NO
+ Maximum Displacement     0.034478     0.001800     NO
+ RMS     Displacement     0.014376     0.001200     NO
+ Predicted change in Energy=-7.149058D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020582    0.007203    0.000184
+      2          6           0       -1.520582   -0.007203    0.000184
+      3          1           0        0.420642    0.010945   -1.007996
+      4          1           0        0.412746    0.884007    0.504008
+      5          1           0        0.429140   -0.862125    0.503804
+      6          1           0       -1.920642   -0.010945   -1.007996
+      7          1           0       -1.912746   -0.884007    0.504008
+      8          1           0       -1.929140    0.862125    0.503804
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541231   0.000000
+     3  H    1.084662   2.187489   0.000000
+     4  H    1.084626   2.187658   1.745982   0.000000
+     5  H    1.084567   2.187679   1.745814   1.746209   0.000000
+     6  H    2.187489   1.084662   2.341387   2.920923   2.920878
+     7  H    2.187658   1.084626   2.920923   2.921263   2.341988
+     8  H    2.187679   1.084567   2.920878   2.341988   2.921391
+                    6          7          8
+     6  H    0.000000
+     7  H    1.745982   0.000000
+     8  H    1.745814   1.746209   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770615    0.000082
+      2          6           0        0.000000   -0.770615    0.000082
+      3          1           0       -0.000003    1.170693   -1.008099
+      4          1           0       -0.873100    1.170958    0.503905
+      5          1           0        0.873110    1.171030    0.503702
+      6          1           0        0.000003   -1.170693   -1.008099
+      7          1           0        0.873100   -1.170958    0.503905
+      8          1           0       -0.873110   -1.171030    0.503702
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2456004          19.7303301          19.7292060
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2162955486 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.500243    0.500243    0.499757   -0.499757 Ang= 119.97 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239966896     A.U. after    8 cycles
+            NFock=  8  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000101370    0.000029853   -0.000099576
+      2        6           0.000101370   -0.000029853   -0.000099576
+      3        1           0.000002429    0.000013698    0.000017393
+      4        1           0.000010851   -0.000023850    0.000024076
+      5        1           0.000011127   -0.000010187    0.000058106
+      6        1          -0.000002429   -0.000013698    0.000017393
+      7        1          -0.000010851    0.000023850    0.000024076
+      8        1          -0.000011127    0.000010187    0.000058106
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000101370 RMS     0.000046947
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000076871 RMS     0.000024222
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    19 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -7.17D-05 DEPred=-7.15D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 1.04D-01 DXNew= 2.1585D+00 3.1122D-01
+ Trust test= 1.00D+00 RLast= 1.04D-01 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01309   0.05672   0.05676   0.05875   0.15000
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16796   0.20265
+     Eigenvalues ---    0.34766   0.41151   0.46866   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478081000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.33693158D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99539    0.00461
+ Iteration  1 RMS(Cart)=  0.00021164 RMS(Int)=  0.00000016
+ Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000015
+ Iteration  1 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000073
+ ClnCor:  largest displacement from symmetrization is 1.08D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91250  -0.00008   0.00000  -0.00029  -0.00028   2.91222
+    R2        2.04971  -0.00002   0.00000  -0.00002  -0.00002   2.04969
+    R3        2.04965  -0.00000   0.00000   0.00000   0.00001   2.04965
+    R4        2.04953   0.00004  -0.00000   0.00009   0.00009   2.04963
+    R5        2.04971  -0.00002   0.00000  -0.00002  -0.00002   2.04969
+    R6        2.04965  -0.00000   0.00000   0.00000   0.00001   2.04965
+    R7        2.04953   0.00004  -0.00000   0.00009   0.00009   2.04963
+    A1        1.94857   0.00002   0.00001   0.00025   0.00026   1.94883
+    A2        1.94884   0.00001  -0.00002   0.00002   0.00000   1.94884
+    A3        1.94894  -0.00001   0.00003  -0.00013  -0.00010   1.94883
+    A4        1.87089  -0.00001  -0.00007   0.00009   0.00002   1.87091
+    A5        1.87071   0.00001   0.00006   0.00016   0.00022   1.87093
+    A6        1.87136  -0.00002  -0.00001  -0.00040  -0.00041   1.87095
+    A7        1.94857   0.00002   0.00001   0.00025   0.00026   1.94883
+    A8        1.94884   0.00001  -0.00002   0.00002   0.00000   1.94884
+    A9        1.94894  -0.00001   0.00003  -0.00013  -0.00010   1.94883
+   A10        1.87089  -0.00001  -0.00007   0.00009   0.00002   1.87091
+   A11        1.87071   0.00001   0.00006   0.00016   0.00022   1.87093
+   A12        1.87136  -0.00002  -0.00001  -0.00040  -0.00041   1.87095
+    D1        0.00001   0.00001   0.00000   0.00000  -0.00000   0.00000
+    D2        2.09417   0.00002  -0.00010   0.00030   0.00020   2.09437
+    D3       -2.09399  -0.00002  -0.00010  -0.00029  -0.00039  -2.09438
+    D4        2.09417   0.00002  -0.00010   0.00030   0.00020   2.09437
+    D5       -2.09484   0.00003  -0.00020   0.00060   0.00040  -2.09444
+    D6        0.00018  -0.00000  -0.00020   0.00001  -0.00019  -0.00001
+    D7       -2.09399  -0.00002  -0.00010  -0.00029  -0.00039  -2.09438
+    D8        0.00018  -0.00000  -0.00020   0.00001  -0.00019  -0.00001
+    D9        2.09520  -0.00004  -0.00021  -0.00058  -0.00079   2.09442
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000077     0.000450     YES
+ RMS     Force            0.000025     0.000300     YES
+ Maximum Displacement     0.000409     0.001800     YES
+ RMS     Displacement     0.000212     0.001200     YES
+ Predicted change in Energy=-6.684887D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5412         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0846         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0846         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6448         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.6605         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.6659         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.1943         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.1836         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.2213         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6448         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.6605         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.6659         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.1943         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.1836         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.2213         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)              0.0003         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            119.9873         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)           -119.9767         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            119.9873         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)           -120.0257         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)              0.0103         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)           -119.9767         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)              0.0103         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)            120.0463         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01347282 RMS(Int)=  0.02528585
+ Iteration  2 RMS(Cart)=  0.00062545 RMS(Int)=  0.02528155
+ Iteration  3 RMS(Cart)=  0.00001072 RMS(Int)=  0.02528155
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02528155
+ Iteration  1 RMS(Cart)=  0.00792070 RMS(Int)=  0.01484900
+ Iteration  2 RMS(Cart)=  0.00465976 RMS(Int)=  0.01654931
+ Iteration  3 RMS(Cart)=  0.00273916 RMS(Int)=  0.01884246
+ Iteration  4 RMS(Cart)=  0.00160900 RMS(Int)=  0.02049015
+ Iteration  5 RMS(Cart)=  0.00094466 RMS(Int)=  0.02153585
+ Iteration  6 RMS(Cart)=  0.00055443 RMS(Int)=  0.02217240
+ Iteration  7 RMS(Cart)=  0.00032534 RMS(Int)=  0.02255305
+ Iteration  8 RMS(Cart)=  0.00019088 RMS(Int)=  0.02277870
+ Iteration  9 RMS(Cart)=  0.00011199 RMS(Int)=  0.02291185
+ Iteration 10 RMS(Cart)=  0.00006570 RMS(Int)=  0.02299023
+ Iteration 11 RMS(Cart)=  0.00003854 RMS(Int)=  0.02303629
+ Iteration 12 RMS(Cart)=  0.00002261 RMS(Int)=  0.02306335
+ Iteration 13 RMS(Cart)=  0.00001326 RMS(Int)=  0.02307923
+ Iteration 14 RMS(Cart)=  0.00000778 RMS(Int)=  0.02308855
+ Iteration 15 RMS(Cart)=  0.00000456 RMS(Int)=  0.02309402
+ Iteration 16 RMS(Cart)=  0.00000268 RMS(Int)=  0.02309722
+ Iteration 17 RMS(Cart)=  0.00000157 RMS(Int)=  0.02309911
+ Iteration 18 RMS(Cart)=  0.00000092 RMS(Int)=  0.02310021
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020394   -0.016638   -0.001234
+      2          6           0       -1.520394    0.016638   -0.001234
+      3          1           0        0.423791    0.062504   -1.005218
+      4          1           0        0.408007    0.862443    0.502151
+      5          1           0        0.433190   -0.882910    0.504301
+      6          1           0       -1.923791   -0.062504   -1.005218
+      7          1           0       -1.908007   -0.862443    0.502151
+      8          1           0       -1.933190    0.882910    0.504301
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541147   0.000000
+     3  H    1.084886   2.188594   0.000000
+     4  H    1.084630   2.165066   1.706550   0.000000
+     5  H    1.084617   2.209353   1.781164   1.745536   0.000000
+     6  H    2.188594   1.084886   2.350908   2.926597   2.916689
+     7  H    2.165066   1.084630   2.926597   2.887759   2.341287
+     8  H    2.209353   1.084617   2.916689   2.341287   2.952605
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706550   0.000000
+     8  H    1.781164   1.745536   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770574   -0.000548
+      2          6           0        0.000000   -0.770574   -0.000548
+      3          1           0       -0.087834    1.172168   -1.004533
+      4          1           0       -0.887245    1.139115    0.502836
+      5          1           0        0.857157    1.201977    0.504987
+      6          1           0        0.087834   -1.172168   -1.004533
+      7          1           0        0.887245   -1.139115    0.502836
+      8          1           0       -0.857157   -1.201977    0.504987
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3173852          19.7360238          19.7174400
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2172425086 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999945   -0.000000   -0.000000   -0.010482 Ang=  -1.20 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2225084958     A.U. after    9 cycles
+            NFock=  9  Conv=0.25D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000184064    0.017249640    0.000111461
+      2        6          -0.000184064   -0.017249640    0.000111461
+      3        1          -0.000150552   -0.007556706   -0.000608946
+      4        1           0.001309655   -0.000872966    0.004401533
+      5        1          -0.001379745   -0.000906790   -0.003904048
+      6        1           0.000150552    0.007556706   -0.000608946
+      7        1          -0.001309655    0.000872966    0.004401533
+      8        1           0.001379745    0.000906790   -0.003904048
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017249640 RMS     0.005736666
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007041034 RMS     0.002597311
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01306   0.05331   0.05878   0.05973   0.14997
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16829   0.20286
+     Eigenvalues ---    0.34771   0.41151   0.46866   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478091000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.99605433D-03 EMin= 1.30586164D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05869238 RMS(Int)=  0.00280052
+ Iteration  2 RMS(Cart)=  0.00270375 RMS(Int)=  0.00064752
+ Iteration  3 RMS(Cart)=  0.00000566 RMS(Int)=  0.00064750
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064750
+ Iteration  1 RMS(Cart)=  0.00000664 RMS(Int)=  0.00001244
+ Iteration  2 RMS(Cart)=  0.00000390 RMS(Int)=  0.00001386
+ Iteration  3 RMS(Cart)=  0.00000229 RMS(Int)=  0.00001578
+ Iteration  4 RMS(Cart)=  0.00000135 RMS(Int)=  0.00001716
+ Iteration  5 RMS(Cart)=  0.00000079 RMS(Int)=  0.00001804
+ ClnCor:  largest displacement from symmetrization is 2.66D-09 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91235  -0.00021   0.00000  -0.00010  -0.00010   2.91224
+    R2        2.05014  -0.00004   0.00000  -0.00037  -0.00037   2.04977
+    R3        2.04965   0.00180   0.00000  -0.00014  -0.00014   2.04951
+    R4        2.04963  -0.00162   0.00000   0.00007   0.00007   2.04970
+    R5        2.05014  -0.00004   0.00000  -0.00037  -0.00037   2.04977
+    R6        2.04965   0.00180   0.00000  -0.00014  -0.00014   2.04951
+    R7        2.04963  -0.00162   0.00000   0.00007   0.00007   2.04970
+    A1        1.94999   0.00008   0.00000   0.00158   0.00031   1.95030
+    A2        1.91748   0.00294   0.00000   0.03062   0.03024   1.94772
+    A3        1.97986  -0.00298   0.00000  -0.02962  -0.03014   1.94972
+    A4        1.81058   0.00291   0.00000   0.05774   0.05668   1.86726
+    A5        1.92632  -0.00225   0.00000  -0.05180  -0.05310   1.87323
+    A6        1.87025  -0.00010   0.00000   0.00037   0.00072   1.87097
+    A7        1.94999   0.00008   0.00000   0.00158   0.00031   1.95030
+    A8        1.91748   0.00294   0.00000   0.03062   0.03024   1.94772
+    A9        1.97986  -0.00298   0.00000  -0.02962  -0.03014   1.94972
+   A10        1.81058   0.00291   0.00000   0.05774   0.05668   1.86726
+   A11        1.92632  -0.00225   0.00000  -0.05180  -0.05310   1.87323
+   A12        1.87025  -0.00010   0.00000   0.00037   0.00072   1.87097
+    D1        0.17453  -0.00704   0.00000   0.00000   0.00001   0.17454
+    D2        2.17413  -0.00166   0.00000   0.08997   0.09036   2.26449
+    D3       -2.01641  -0.00170   0.00000   0.09239   0.09199  -1.92442
+    D4        2.17413  -0.00166   0.00000   0.08997   0.09036   2.26449
+    D5       -2.10945   0.00371   0.00000   0.17995   0.18070  -1.92875
+    D6       -0.01680   0.00368   0.00000   0.18237   0.18233   0.16553
+    D7       -2.01641  -0.00170   0.00000   0.09239   0.09199  -1.92442
+    D8       -0.01680   0.00368   0.00000   0.18237   0.18233   0.16553
+    D9        2.07585   0.00365   0.00000   0.18479   0.18396   2.25981
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003168     0.000450     NO
+ RMS     Force            0.001598     0.000300     NO
+ Maximum Displacement     0.140852     0.001800     NO
+ RMS     Displacement     0.058723     0.001200     NO
+ Predicted change in Energy=-1.771922D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020522    0.006218   -0.000272
+      2          6           0       -1.520522   -0.006218   -0.000272
+      3          1           0        0.421638    0.097272   -1.003951
+      4          1           0        0.413006    0.838026    0.574457
+      5          1           0        0.429097   -0.901859    0.429766
+      6          1           0       -1.921638   -0.097272   -1.003951
+      7          1           0       -1.913006   -0.838026    0.574457
+      8          1           0       -1.929097    0.901859    0.429766
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541094   0.000000
+     3  H    1.084692   2.188622   0.000000
+     4  H    1.084556   2.186685   1.743606   0.000000
+     5  H    1.084653   2.188177   1.747530   1.745966   0.000000
+     6  H    2.188622   1.084692   2.351337   2.969295   2.868598
+     7  H    2.186685   1.084556   2.969295   2.866964   2.347436
+     8  H    2.188177   1.084653   2.868598   2.347436   2.968919
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743606   0.000000
+     8  H    1.747530   1.745966   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770547   -0.000121
+      2          6           0        0.000000   -0.770547   -0.000121
+      3          1           0       -0.087814    1.172384   -1.003800
+      4          1           0       -0.828613    1.169731    0.574608
+      5          1           0        0.911346    1.171780    0.429917
+      6          1           0        0.087814   -1.172384   -1.003800
+      7          1           0        0.828613   -1.169731    0.574608
+      8          1           0       -0.911346   -1.171780    0.429917
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2738197          19.7298474          19.7263663
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2158234810 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999949   -0.000000   -0.000000    0.010052 Ang=   1.15 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242786339     A.U. after    9 cycles
+            NFock=  9  Conv=0.29D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000260600    0.000642773   -0.000028701
+      2        6           0.000260600   -0.000642773   -0.000028701
+      3        1          -0.000258092    0.000187343   -0.000109990
+      4        1          -0.000081284   -0.000282176    0.000805763
+      5        1          -0.000115295   -0.000320127   -0.000667072
+      6        1           0.000258092   -0.000187343   -0.000109990
+      7        1           0.000081284    0.000282176    0.000805763
+      8        1           0.000115295    0.000320127   -0.000667072
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000805763 RMS     0.000397067
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000713409 RMS     0.000308875
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.77D-03 DEPred=-1.77D-03 R= 9.99D-01
+ TightC=F SS=  1.41D+00  RLast= 4.27D-01 DXNew= 2.1585D+00 1.2796D+00
+ Trust test= 9.99D-01 RLast= 4.27D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01313   0.05656   0.05683   0.05880   0.14988
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16846   0.20252
+     Eigenvalues ---    0.34786   0.41152   0.46800   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478081000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.99671771D-06 EMin= 1.31278072D-02
+ Quartic linear search produced a step of  0.21649.
+ Iteration  1 RMS(Cart)=  0.01329895 RMS(Int)=  0.00021582
+ Iteration  2 RMS(Cart)=  0.00013508 RMS(Int)=  0.00016834
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016834
+ Iteration  1 RMS(Cart)=  0.00000383 RMS(Int)=  0.00000716
+ Iteration  2 RMS(Cart)=  0.00000225 RMS(Int)=  0.00000799
+ Iteration  3 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000909
+ Iteration  4 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000989
+ ClnCor:  largest displacement from symmetrization is 4.09D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91224  -0.00071  -0.00002  -0.00182  -0.00184   2.91040
+    R2        2.04977   0.00002  -0.00008   0.00012   0.00004   2.04981
+    R3        2.04951   0.00018  -0.00003  -0.00036  -0.00039   2.04912
+    R4        2.04970  -0.00004   0.00001   0.00070   0.00071   2.05041
+    R5        2.04977   0.00002  -0.00008   0.00012   0.00004   2.04981
+    R6        2.04951   0.00018  -0.00003  -0.00036  -0.00039   2.04912
+    R7        2.04970  -0.00004   0.00001   0.00070   0.00071   2.05041
+    A1        1.95030  -0.00034   0.00007  -0.00222  -0.00248   1.94782
+    A2        1.94772  -0.00006   0.00655  -0.00175   0.00471   1.95243
+    A3        1.94972  -0.00014  -0.00652   0.00124  -0.00543   1.94429
+    A4        1.86726   0.00040   0.01227   0.00239   0.01441   1.88167
+    A5        1.87323   0.00006  -0.01149  -0.00020  -0.01205   1.86118
+    A6        1.87097   0.00011   0.00015   0.00075   0.00098   1.87195
+    A7        1.95030  -0.00034   0.00007  -0.00222  -0.00248   1.94782
+    A8        1.94772  -0.00006   0.00655  -0.00175   0.00471   1.95243
+    A9        1.94972  -0.00014  -0.00652   0.00124  -0.00543   1.94429
+   A10        1.86726   0.00040   0.01227   0.00239   0.01441   1.88167
+   A11        1.87323   0.00006  -0.01149  -0.00020  -0.01205   1.86118
+   A12        1.87097   0.00011   0.00015   0.00075   0.00098   1.87195
+    D1        0.17454   0.00004   0.00000   0.00000  -0.00000   0.17454
+    D2        2.26449   0.00028   0.01956   0.00034   0.01999   2.28448
+    D3       -1.92442   0.00029   0.01991   0.00094   0.02074  -1.90368
+    D4        2.26449   0.00028   0.01956   0.00034   0.01999   2.28448
+    D5       -1.92875   0.00052   0.03912   0.00068   0.03998  -1.88877
+    D6        0.16553   0.00053   0.03947   0.00128   0.04073   0.20626
+    D7       -1.92442   0.00029   0.01991   0.00094   0.02074  -1.90368
+    D8        0.16553   0.00053   0.03947   0.00128   0.04073   0.20626
+    D9        2.25981   0.00054   0.03983   0.00188   0.04148   2.30129
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000713     0.000450     NO
+ RMS     Force            0.000314     0.000300     NO
+ Maximum Displacement     0.032185     0.001800     NO
+ RMS     Displacement     0.013299     0.001200     NO
+ Predicted change in Energy=-6.268590D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019984    0.010779    0.000665
+      2          6           0       -1.519984   -0.010779    0.000665
+      3          1           0        0.418057    0.104263   -1.004022
+      4          1           0        0.412380    0.831626    0.590623
+      5          1           0        0.428751   -0.905953    0.412734
+      6          1           0       -1.918057   -0.104263   -1.004022
+      7          1           0       -1.912380   -0.831626    0.590623
+      8          1           0       -1.928751    0.905953    0.412734
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540118   0.000000
+     3  H    1.084711   2.186008   0.000000
+     4  H    1.084350   2.189001   1.752708   0.000000
+     5  H    1.085030   2.183736   1.740071   1.746737   0.000000
+     6  H    2.186008   1.084711   2.345401   2.974847   2.856118
+     7  H    2.189001   1.084350   2.974847   2.858481   2.349056
+     8  H    2.183736   1.085030   2.856118   2.349056   2.973351
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752708   0.000000
+     8  H    1.740071   1.746737   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770059    0.000295
+      2          6           0        0.000000   -0.770059    0.000295
+      3          1           0       -0.087902    1.169402   -1.004392
+      4          1           0       -0.815273    1.173908    0.590254
+      5          1           0        0.922364    1.165954    0.412365
+      6          1           0        0.087902   -1.169402   -1.004392
+      7          1           0        0.815273   -1.173908    0.590254
+      8          1           0       -0.922364   -1.165954    0.412365
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1956388          19.7597506          19.7533361
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2295886480 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999998   -0.000000   -0.000000    0.002008 Ang=   0.23 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243404856     A.U. after    8 cycles
+            NFock=  8  Conv=0.58D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000065502   -0.002960367   -0.000266073
+      2        6           0.000065502    0.002960367   -0.000266073
+      3        1          -0.000015735    0.002016827    0.000189102
+      4        1           0.000003359   -0.000040956    0.000008900
+      5        1           0.000010630   -0.000032161    0.000068071
+      6        1           0.000015735   -0.002016827    0.000189102
+      7        1          -0.000003359    0.000040956    0.000008900
+      8        1          -0.000010630    0.000032161    0.000068071
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002960367 RMS     0.001038830
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001584758 RMS     0.000467463
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    20 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.19D-05 DEPred=-6.27D-05 R= 9.87D-01
+ TightC=F SS=  1.41D+00  RLast= 9.55D-02 DXNew= 2.1585D+00 2.8659D-01
+ Trust test= 9.87D-01 RLast= 9.55D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01333   0.05631   0.05729   0.05884   0.14994
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16859   0.20241
+     Eigenvalues ---    0.34698   0.41151   0.46844   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478061000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.87690792D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99393    0.00607
+ Iteration  1 RMS(Cart)=  0.00026565 RMS(Int)=  0.00000027
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000026
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 1.09D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91040  -0.00008   0.00001  -0.00031  -0.00030   2.91010
+    R2        2.04981  -0.00001  -0.00000  -0.00001  -0.00001   2.04980
+    R3        2.04912  -0.00002   0.00000  -0.00004  -0.00004   2.04909
+    R4        2.05041   0.00006  -0.00000   0.00013   0.00013   2.05054
+    R5        2.04981  -0.00001  -0.00000  -0.00001  -0.00001   2.04980
+    R6        2.04912  -0.00002   0.00000  -0.00004  -0.00004   2.04909
+    R7        2.05041   0.00006  -0.00000   0.00013   0.00013   2.05054
+    A1        1.94782   0.00003   0.00002   0.00034   0.00035   1.94817
+    A2        1.95243  -0.00027  -0.00003   0.00001  -0.00002   1.95241
+    A3        1.94429   0.00026   0.00003  -0.00021  -0.00018   1.94411
+    A4        1.88167  -0.00053  -0.00009   0.00007  -0.00002   1.88165
+    A5        1.86118   0.00055   0.00007   0.00019   0.00026   1.86144
+    A6        1.87195  -0.00002  -0.00001  -0.00041  -0.00041   1.87154
+    A7        1.94782   0.00003   0.00002   0.00034   0.00035   1.94817
+    A8        1.95243  -0.00027  -0.00003   0.00001  -0.00002   1.95241
+    A9        1.94429   0.00026   0.00003  -0.00021  -0.00018   1.94411
+   A10        1.88167  -0.00053  -0.00009   0.00007  -0.00002   1.88165
+   A11        1.86118   0.00055   0.00007   0.00019   0.00026   1.86144
+   A12        1.87195  -0.00002  -0.00001  -0.00041  -0.00041   1.87154
+    D1        0.17454   0.00158   0.00000   0.00000  -0.00000   0.17454
+    D2        2.28448   0.00073  -0.00012   0.00034   0.00022   2.28469
+    D3       -1.90368   0.00070  -0.00013  -0.00032  -0.00045  -1.90413
+    D4        2.28448   0.00073  -0.00012   0.00034   0.00022   2.28469
+    D5       -1.88877  -0.00012  -0.00024   0.00067   0.00043  -1.88834
+    D6        0.20626  -0.00015  -0.00025   0.00002  -0.00023   0.20603
+    D7       -1.90368   0.00070  -0.00013  -0.00032  -0.00045  -1.90413
+    D8        0.20626  -0.00015  -0.00025   0.00002  -0.00023   0.20603
+    D9        2.30129  -0.00019  -0.00025  -0.00064  -0.00090   2.30040
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000081     0.000450     YES
+ RMS     Force            0.000030     0.000300     YES
+ Maximum Displacement     0.000517     0.001800     YES
+ RMS     Displacement     0.000266     0.001200     YES
+ Predicted change in Energy=-8.329986D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5401         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0843         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.085          -DE/DX =    0.0001              !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0843         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.085          -DE/DX =    0.0001              !
+ ! A1    A(2,1,3)              111.6019         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.8658         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              111.3996         -DE/DX =    0.0003              !
+ ! A4    A(3,1,4)              107.8115         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              106.6377         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.2549         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6019         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.8658         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              111.3996         -DE/DX =    0.0003              !
+ ! A10   A(6,2,7)              107.8115         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              106.6377         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.2549         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             10.0003         -DE/DX =    0.0016              !
+ ! D2    D(3,1,2,7)            130.8909         -DE/DX =    0.0007              !
+ ! D3    D(3,1,2,8)           -109.0727         -DE/DX =    0.0007              !
+ ! D4    D(4,1,2,6)            130.8909         -DE/DX =    0.0007              !
+ ! D5    D(4,1,2,7)           -108.2185         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)             11.8179         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)           -109.0727         -DE/DX =    0.0007              !
+ ! D8    D(5,1,2,7)             11.8179         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)            131.8543         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01350568 RMS(Int)=  0.02529064
+ Iteration  2 RMS(Cart)=  0.00062337 RMS(Int)=  0.02528635
+ Iteration  3 RMS(Cart)=  0.00001081 RMS(Int)=  0.02528635
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02528635
+ Iteration  1 RMS(Cart)=  0.00795602 RMS(Int)=  0.01485967
+ Iteration  2 RMS(Cart)=  0.00468762 RMS(Int)=  0.01656122
+ Iteration  3 RMS(Cart)=  0.00275887 RMS(Int)=  0.01885718
+ Iteration  4 RMS(Cart)=  0.00162227 RMS(Int)=  0.02050815
+ Iteration  5 RMS(Cart)=  0.00095334 RMS(Int)=  0.02155675
+ Iteration  6 RMS(Cart)=  0.00056002 RMS(Int)=  0.02219558
+ Iteration  7 RMS(Cart)=  0.00032890 RMS(Int)=  0.02257790
+ Iteration  8 RMS(Cart)=  0.00019313 RMS(Int)=  0.02280472
+ Iteration  9 RMS(Cart)=  0.00011340 RMS(Int)=  0.02293868
+ Iteration 10 RMS(Cart)=  0.00006658 RMS(Int)=  0.02301759
+ Iteration 11 RMS(Cart)=  0.00003909 RMS(Int)=  0.02306401
+ Iteration 12 RMS(Cart)=  0.00002295 RMS(Int)=  0.02309129
+ Iteration 13 RMS(Cart)=  0.00001347 RMS(Int)=  0.02310732
+ Iteration 14 RMS(Cart)=  0.00000791 RMS(Int)=  0.02311673
+ Iteration 15 RMS(Cart)=  0.00000464 RMS(Int)=  0.02312226
+ Iteration 16 RMS(Cart)=  0.00000273 RMS(Int)=  0.02312550
+ Iteration 17 RMS(Cart)=  0.00000160 RMS(Int)=  0.02312741
+ Iteration 18 RMS(Cart)=  0.00000094 RMS(Int)=  0.02312853
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019906   -0.012850   -0.003346
+      2          6           0       -1.519906    0.012850   -0.003346
+      3          1           0        0.423391    0.155522   -0.996301
+      4          1           0        0.405813    0.810399    0.587512
+      5          1           0        0.431695   -0.926768    0.412135
+      6          1           0       -1.923391   -0.155522   -0.996301
+      7          1           0       -1.905813   -0.810399    0.587512
+      8          1           0       -1.931695    0.926768    0.412135
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540026   0.000000
+     3  H    1.084947   2.186942   0.000000
+     4  H    1.084332   2.166470   1.713954   0.000000
+     5  H    1.085100   2.205505   1.776263   1.746189   0.000000
+     6  H    2.186942   1.084947   2.367305   2.977694   2.850428
+     7  H    2.166470   1.084332   2.977694   2.823226   2.346965
+     8  H    2.205505   1.085100   2.850428   2.346965   3.003532
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713954   0.000000
+     8  H    1.776263   1.746189   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770013   -0.001487
+      2          6           0        0.000000   -0.770013   -0.001487
+      3          1           0       -0.175081    1.170632   -0.994442
+      4          1           0       -0.829574    1.142129    0.589371
+      5          1           0        0.906919    1.196996    0.413994
+      6          1           0        0.175081   -1.170632   -0.994442
+      7          1           0        0.829574   -1.142129    0.589371
+      8          1           0       -0.906919   -1.196996    0.413994
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2443105          19.7803589          19.7286859
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2296898177 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999946   -0.000000   -0.000000   -0.010398 Ang=  -1.19 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2235120310     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000071497    0.014163129    0.000787294
+      2        6           0.000071497   -0.014163129    0.000787294
+      3        1          -0.000044664   -0.005550114   -0.000996140
+      4        1           0.001178209   -0.001273112    0.004221448
+      5        1          -0.001476674   -0.000510298   -0.004012603
+      6        1           0.000044664    0.005550114   -0.000996140
+      7        1          -0.001178209    0.001273112    0.004221448
+      8        1           0.001476674    0.000510298   -0.004012603
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014163129 RMS     0.004764354
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005496965 RMS     0.002249308
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01330   0.05392   0.05888   0.05937   0.14997
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16898   0.20268
+     Eigenvalues ---    0.34715   0.41152   0.46844   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478071000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.93416477D-03 EMin= 1.33007003D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05787892 RMS(Int)=  0.00271968
+ Iteration  2 RMS(Cart)=  0.00262876 RMS(Int)=  0.00063190
+ Iteration  3 RMS(Cart)=  0.00000535 RMS(Int)=  0.00063189
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063189
+ Iteration  1 RMS(Cart)=  0.00000943 RMS(Int)=  0.00001755
+ Iteration  2 RMS(Cart)=  0.00000554 RMS(Int)=  0.00001956
+ Iteration  3 RMS(Cart)=  0.00000326 RMS(Int)=  0.00002227
+ Iteration  4 RMS(Cart)=  0.00000192 RMS(Int)=  0.00002423
+ Iteration  5 RMS(Cart)=  0.00000113 RMS(Int)=  0.00002547
+ Iteration  6 RMS(Cart)=  0.00000066 RMS(Int)=  0.00002623
+ ClnCor:  largest displacement from symmetrization is 1.19D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91023  -0.00053   0.00000  -0.00361  -0.00361   2.90661
+    R2        2.05025   0.00003   0.00000  -0.00012  -0.00012   2.05013
+    R3        2.04909   0.00175   0.00000   0.00005   0.00005   2.04914
+    R4        2.05054  -0.00167   0.00000   0.00040   0.00040   2.05094
+    R5        2.05025   0.00003   0.00000  -0.00012  -0.00012   2.05013
+    R6        2.04909   0.00175   0.00000   0.00005   0.00005   2.04914
+    R7        2.05054  -0.00167   0.00000   0.00040   0.00040   2.05094
+    A1        1.94900   0.00016   0.00000   0.00081  -0.00042   1.94858
+    A2        1.92109   0.00251   0.00000   0.02913   0.02877   1.94986
+    A3        1.97523  -0.00283   0.00000  -0.03079  -0.03131   1.94392
+    A4        1.82195   0.00236   0.00000   0.05728   0.05629   1.87824
+    A5        1.91772  -0.00179   0.00000  -0.05032  -0.05162   1.86610
+    A6        1.87103   0.00004   0.00000   0.00150   0.00183   1.87286
+    A7        1.94900   0.00016   0.00000   0.00081  -0.00042   1.94858
+    A8        1.92109   0.00251   0.00000   0.02913   0.02877   1.94986
+    A9        1.97523  -0.00283   0.00000  -0.03079  -0.03131   1.94392
+   A10        1.82195   0.00236   0.00000   0.05728   0.05629   1.87824
+   A11        1.91772  -0.00179   0.00000  -0.05032  -0.05162   1.86610
+   A12        1.87103   0.00004   0.00000   0.00150   0.00183   1.87286
+    D1        0.34906  -0.00550   0.00000   0.00000   0.00001   0.34907
+    D2        2.36422  -0.00096   0.00000   0.08877   0.08913   2.45335
+    D3       -1.82586  -0.00103   0.00000   0.09062   0.09021  -1.73564
+    D4        2.36422  -0.00096   0.00000   0.08877   0.08913   2.45335
+    D5       -1.90380   0.00358   0.00000   0.17753   0.17825  -1.72555
+    D6        0.18931   0.00351   0.00000   0.17939   0.17933   0.36864
+    D7       -1.82586  -0.00103   0.00000   0.09062   0.09021  -1.73564
+    D8        0.18931   0.00351   0.00000   0.17939   0.17933   0.36864
+    D9        2.28242   0.00344   0.00000   0.18124   0.18041   2.46283
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003140     0.000450     NO
+ RMS     Force            0.001593     0.000300     NO
+ Maximum Displacement     0.142332     0.001800     NO
+ RMS     Displacement     0.057933     0.001200     NO
+ Predicted change in Energy=-1.726344D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018997    0.009529    0.000370
+      2          6           0       -1.518997   -0.009529    0.000370
+      3          1           0        0.416972    0.189580   -0.992689
+      4          1           0        0.410755    0.779698    0.655503
+      5          1           0        0.426398   -0.938485    0.336816
+      6          1           0       -1.916972   -0.189580   -0.992689
+      7          1           0       -1.910755   -0.779698    0.655503
+      8          1           0       -1.926398    0.938485    0.336816
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.538113   0.000000
+     3  H    1.084882   2.184900   0.000000
+     4  H    1.084358   2.185411   1.750661   0.000000
+     5  H    1.085312   2.181907   1.743618   1.747558   0.000000
+     6  H    2.184900   1.084882   2.364542   3.012366   2.796395
+     7  H    2.185411   1.084358   3.012366   2.796627   2.364119
+     8  H    2.181907   1.085312   2.796395   2.364119   3.009762
+                    6          7          8
+     6  H    0.000000
+     7  H    1.750661   0.000000
+     8  H    1.743618   1.747558   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.769056    0.000165
+      2          6           0        0.000000   -0.769056    0.000165
+      3          1           0       -0.175106    1.169232   -0.992895
+      4          1           0       -0.765256    1.170327    0.655297
+      5          1           0        0.952989    1.164679    0.336610
+      6          1           0        0.175106   -1.169232   -0.992895
+      7          1           0        0.765256   -1.170327    0.655297
+      8          1           0       -0.952989   -1.164679    0.336610
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1244921          19.8047355          19.7983196
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2518125544 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999951   -0.000000   -0.000000    0.009856 Ang=   1.13 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252153834     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000156262   -0.002235061   -0.000304771
+      2        6           0.000156262    0.002235061   -0.000304771
+      3        1          -0.000252756    0.001858927    0.000241879
+      4        1          -0.000037060   -0.000291356    0.000698546
+      5        1          -0.000047330   -0.000124320   -0.000635654
+      6        1           0.000252756   -0.001858927    0.000241879
+      7        1           0.000037060    0.000291356    0.000698546
+      8        1           0.000047330    0.000124320   -0.000635654
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002235061 RMS     0.000898461
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001405388 RMS     0.000488199
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.70D-03 DEPred=-1.73D-03 R= 9.87D-01
+ TightC=F SS=  1.41D+00  RLast= 4.20D-01 DXNew= 2.1585D+00 1.2590D+00
+ Trust test= 9.87D-01 RLast= 4.20D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01367   0.05655   0.05720   0.05902   0.14983
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16935   0.20232
+     Eigenvalues ---    0.34691   0.41152   0.46747   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478071000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.94115544D-06 EMin= 1.36680650D-02
+ Quartic linear search produced a step of  0.17961.
+ Iteration  1 RMS(Cart)=  0.01099191 RMS(Int)=  0.00015986
+ Iteration  2 RMS(Cart)=  0.00009155 RMS(Int)=  0.00013154
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013154
+ Iteration  1 RMS(Cart)=  0.00000346 RMS(Int)=  0.00000643
+ Iteration  2 RMS(Cart)=  0.00000204 RMS(Int)=  0.00000717
+ Iteration  3 RMS(Cart)=  0.00000120 RMS(Int)=  0.00000817
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000888
+ ClnCor:  largest displacement from symmetrization is 2.61D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90661  -0.00050  -0.00065  -0.00109  -0.00174   2.90487
+    R2        2.05013  -0.00001  -0.00002  -0.00000  -0.00002   2.05011
+    R3        2.04914   0.00020   0.00001  -0.00017  -0.00016   2.04898
+    R4        2.05094  -0.00011   0.00007   0.00041   0.00048   2.05142
+    R5        2.05013  -0.00001  -0.00002  -0.00000  -0.00002   2.05011
+    R6        2.04914   0.00020   0.00001  -0.00017  -0.00016   2.04898
+    R7        2.05094  -0.00011   0.00007   0.00041   0.00048   2.05142
+    A1        1.94858  -0.00032  -0.00007  -0.00220  -0.00253   1.94605
+    A2        1.94986  -0.00029   0.00517  -0.00126   0.00383   1.95369
+    A3        1.94392   0.00024  -0.00562   0.00194  -0.00380   1.94012
+    A4        1.87824  -0.00010   0.01011   0.00204   0.01195   1.89019
+    A5        1.86610   0.00046  -0.00927  -0.00059  -0.01014   1.85595
+    A6        1.87286   0.00004   0.00033   0.00020   0.00060   1.87346
+    A7        1.94858  -0.00032  -0.00007  -0.00220  -0.00253   1.94605
+    A8        1.94986  -0.00029   0.00517  -0.00126   0.00383   1.95369
+    A9        1.94392   0.00024  -0.00562   0.00194  -0.00380   1.94012
+   A10        1.87824  -0.00010   0.01011   0.00204   0.01195   1.89019
+   A11        1.86610   0.00046  -0.00927  -0.00059  -0.01014   1.85595
+   A12        1.87286   0.00004   0.00033   0.00020   0.00060   1.87346
+    D1        0.34907   0.00141   0.00000   0.00000   0.00000   0.34907
+    D2        2.45335   0.00085   0.01601   0.00020   0.01628   2.46963
+    D3       -1.73564   0.00088   0.01620   0.00092   0.01703  -1.71861
+    D4        2.45335   0.00085   0.01601   0.00020   0.01628   2.46963
+    D5       -1.72555   0.00030   0.03202   0.00039   0.03255  -1.69300
+    D6        0.36864   0.00033   0.03221   0.00111   0.03331   0.40195
+    D7       -1.73564   0.00088   0.01620   0.00092   0.01703  -1.71861
+    D8        0.36864   0.00033   0.03221   0.00111   0.03331   0.40195
+    D9        2.46283   0.00035   0.03240   0.00184   0.03407   2.49690
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000503     0.000450     NO
+ RMS     Force            0.000264     0.000300     YES
+ Maximum Displacement     0.027169     0.001800     NO
+ RMS     Displacement     0.010993     0.001200     NO
+ Predicted change in Energy=-4.467026D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018485    0.013030    0.001726
+      2          6           0       -1.518485   -0.013030    0.001726
+      3          1           0        0.413072    0.195025   -0.992316
+      4          1           0        0.410752    0.773066    0.668151
+      5          1           0        0.426582   -0.940413    0.322439
+      6          1           0       -1.913072   -0.195025   -0.992316
+      7          1           0       -1.910752   -0.773066    0.668151
+      8          1           0       -1.926582    0.940413    0.322439
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537191   0.000000
+     3  H    1.084869   2.182274   0.000000
+     4  H    1.084274   2.187241   1.758206   0.000000
+     5  H    1.085566   2.178573   1.737234   1.748078   0.000000
+     6  H    2.182274   1.084869   2.358619   3.015710   2.785348
+     7  H    2.187241   1.084274   3.015710   2.789248   2.368681
+     8  H    2.178573   1.085566   2.785348   2.368681   3.012455
+                    6          7          8
+     6  H    0.000000
+     7  H    1.758206   0.000000
+     8  H    1.737234   1.748078   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768596    0.000767
+      2          6           0        0.000000   -0.768596    0.000767
+      3          1           0       -0.175279    1.166211   -0.993275
+      4          1           0       -0.753277    1.173691    0.667192
+      5          1           0        0.960224    1.160470    0.321480
+      6          1           0        0.175279   -1.166211   -0.993275
+      7          1           0        0.753277   -1.173691    0.667192
+      8          1           0       -0.960224   -1.160470    0.321480
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0656891          19.8387114          19.8152147
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2645250845 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001545 Ang=   0.18 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252587696     A.U. after    8 cycles
+            NFock=  8  Conv=0.63D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000008030   -0.004962283   -0.000670133
+      2        6          -0.000008030    0.004962283   -0.000670133
+      3        1          -0.000041493    0.003336542    0.000597613
+      4        1           0.000018021   -0.000020911    0.000012631
+      5        1          -0.000012864   -0.000021148    0.000059889
+      6        1           0.000041493   -0.003336542    0.000597613
+      7        1          -0.000018021    0.000020911    0.000012631
+      8        1           0.000012864    0.000021148    0.000059889
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004962283 RMS     0.001745706
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002649776 RMS     0.000780925
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    21 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.34D-05 DEPred=-4.47D-05 R= 9.71D-01
+ TightC=F SS=  1.41D+00  RLast= 7.82D-02 DXNew= 2.1585D+00 2.3462D-01
+ Trust test= 9.71D-01 RLast= 7.82D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01407   0.05614   0.05776   0.05905   0.14976
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.16986   0.20217
+     Eigenvalues ---    0.34618   0.41152   0.46768   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478051000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.98692089D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99001    0.00999
+ Iteration  1 RMS(Cart)=  0.00029044 RMS(Int)=  0.00000040
+ Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000039
+ Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 2.49D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90487  -0.00006   0.00002  -0.00022  -0.00021   2.90466
+    R2        2.05011  -0.00000   0.00000   0.00000   0.00000   2.05011
+    R3        2.04898  -0.00000   0.00000   0.00001   0.00001   2.04899
+    R4        2.05142   0.00003  -0.00000   0.00008   0.00007   2.05149
+    R5        2.05011  -0.00000   0.00000   0.00000   0.00000   2.05011
+    R6        2.04898  -0.00000   0.00000   0.00001   0.00001   2.04899
+    R7        2.05142   0.00003  -0.00000   0.00008   0.00007   2.05149
+    A1        1.94605   0.00003   0.00003   0.00033   0.00036   1.94641
+    A2        1.95369  -0.00045  -0.00004   0.00006   0.00002   1.95372
+    A3        1.94012   0.00043   0.00004  -0.00034  -0.00030   1.93982
+    A4        1.89019  -0.00088  -0.00012   0.00004  -0.00008   1.89011
+    A5        1.85595   0.00093   0.00010   0.00025   0.00035   1.85630
+    A6        1.87346  -0.00001  -0.00001  -0.00034  -0.00035   1.87311
+    A7        1.94605   0.00003   0.00003   0.00033   0.00036   1.94641
+    A8        1.95369  -0.00045  -0.00004   0.00006   0.00002   1.95372
+    A9        1.94012   0.00043   0.00004  -0.00034  -0.00030   1.93982
+   A10        1.89019  -0.00088  -0.00012   0.00004  -0.00008   1.89011
+   A11        1.85595   0.00093   0.00010   0.00025   0.00035   1.85630
+   A12        1.87346  -0.00001  -0.00001  -0.00034  -0.00035   1.87311
+    D1        0.34907   0.00265  -0.00000   0.00000  -0.00000   0.34907
+    D2        2.46963   0.00121  -0.00016   0.00033   0.00016   2.46979
+    D3       -1.71861   0.00118  -0.00017  -0.00030  -0.00047  -1.71908
+    D4        2.46963   0.00121  -0.00016   0.00033   0.00016   2.46979
+    D5       -1.69300  -0.00023  -0.00033   0.00066   0.00033  -1.69267
+    D6        0.40195  -0.00026  -0.00033   0.00002  -0.00031   0.40164
+    D7       -1.71861   0.00118  -0.00017  -0.00030  -0.00047  -1.71908
+    D8        0.40195  -0.00026  -0.00033   0.00002  -0.00031   0.40164
+    D9        2.49690  -0.00028  -0.00034  -0.00061  -0.00095   2.49595
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000057     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.000589     0.001800     YES
+ RMS     Displacement     0.000290     0.001200     YES
+ Predicted change in Energy=-8.210349D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5372         -DE/DX =   -0.0001              !
+ ! R2    R(1,3)                  1.0849         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0843         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0849         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0843         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5005         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.9384         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              111.1608         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.3            -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.3382         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.3414         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5005         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.9384         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              111.1608         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.3            -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.3382         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.3414         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             20.0003         -DE/DX =    0.0026              !
+ ! D2    D(3,1,2,7)            141.4994         -DE/DX =    0.0012              !
+ ! D3    D(3,1,2,8)            -98.469          -DE/DX =    0.0012              !
+ ! D4    D(4,1,2,6)            141.4994         -DE/DX =    0.0012              !
+ ! D5    D(4,1,2,7)            -97.0016         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)             23.03           -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            -98.469          -DE/DX =    0.0012              !
+ ! D8    D(5,1,2,7)             23.03           -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            143.0616         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01360113 RMS(Int)=  0.02530138
+ Iteration  2 RMS(Cart)=  0.00061833 RMS(Int)=  0.02529710
+ Iteration  3 RMS(Cart)=  0.00001102 RMS(Int)=  0.02529710
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02529710
+ Iteration  1 RMS(Cart)=  0.00803201 RMS(Int)=  0.01487988
+ Iteration  2 RMS(Cart)=  0.00474124 RMS(Int)=  0.01658334
+ Iteration  3 RMS(Cart)=  0.00279473 RMS(Int)=  0.01888426
+ Iteration  4 RMS(Cart)=  0.00164558 RMS(Int)=  0.02054077
+ Iteration  5 RMS(Cart)=  0.00096825 RMS(Int)=  0.02159413
+ Iteration  6 RMS(Cart)=  0.00056946 RMS(Int)=  0.02223659
+ Iteration  7 RMS(Cart)=  0.00033483 RMS(Int)=  0.02262153
+ Iteration  8 RMS(Cart)=  0.00019684 RMS(Int)=  0.02285017
+ Iteration  9 RMS(Cart)=  0.00011571 RMS(Int)=  0.02298535
+ Iteration 10 RMS(Cart)=  0.00006801 RMS(Int)=  0.02306507
+ Iteration 11 RMS(Cart)=  0.00003998 RMS(Int)=  0.02311202
+ Iteration 12 RMS(Cart)=  0.00002350 RMS(Int)=  0.02313965
+ Iteration 13 RMS(Cart)=  0.00001381 RMS(Int)=  0.02315590
+ Iteration 14 RMS(Cart)=  0.00000812 RMS(Int)=  0.02316545
+ Iteration 15 RMS(Cart)=  0.00000477 RMS(Int)=  0.02317107
+ Iteration 16 RMS(Cart)=  0.00000280 RMS(Int)=  0.02317437
+ Iteration 17 RMS(Cart)=  0.00000165 RMS(Int)=  0.02317631
+ Iteration 18 RMS(Cart)=  0.00000097 RMS(Int)=  0.02317745
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018505   -0.010198   -0.004816
+      2          6           0       -1.518505    0.010198   -0.004816
+      3          1           0        0.420619    0.245690   -0.979647
+      4          1           0        0.402127    0.752340    0.663796
+      5          1           0        0.428873   -0.961089    0.320668
+      6          1           0       -1.920619   -0.245690   -0.979647
+      7          1           0       -1.902127   -0.752340    0.663796
+      8          1           0       -1.928873    0.961089    0.320668
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537145   0.000000
+     3  H    1.085113   2.183106   0.000000
+     4  H    1.084285   2.164866   1.719867   0.000000
+     5  H    1.085604   2.200368   1.774036   1.747654   0.000000
+     6  H    2.183106   1.085113   2.392247   3.015314   2.778980
+     7  H    2.164866   1.084285   3.015314   2.752027   2.365349
+     8  H    2.200368   1.085604   2.778980   2.365349   3.041996
+                    6          7          8
+     6  H    0.000000
+     7  H    1.719867   0.000000
+     8  H    1.774036   1.747654   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768572   -0.002140
+      2          6           0        0.000000   -0.768572   -0.002140
+      3          1           0       -0.261202    1.167255   -0.976972
+      4          1           0       -0.767562    1.142043    0.666471
+      5          1           0        0.945363    1.191522    0.323343
+      6          1           0        0.261202   -1.167255   -0.976972
+      7          1           0        0.767562   -1.142043    0.666471
+      8          1           0       -0.945363   -1.191522    0.323343
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0974530          19.8620461          19.7875612
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2635219363 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999948   -0.000000    0.000000   -0.010243 Ang=  -1.17 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2248658820     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000213638    0.012019032    0.001218977
+      2        6           0.000213638   -0.012019032    0.001218977
+      3        1           0.000058433   -0.004237545   -0.001193870
+      4        1           0.001072551   -0.001602557    0.004014600
+      5        1          -0.001560744   -0.000090182   -0.004039707
+      6        1          -0.000058433    0.004237545   -0.001193870
+      7        1          -0.001072551    0.001602557    0.004014600
+      8        1           0.001560744    0.000090182   -0.004039707
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012019032 RMS     0.004122833
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004501266 RMS     0.002044160
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01405   0.05444   0.05909   0.05923   0.14988
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17027   0.20250
+     Eigenvalues ---    0.34645   0.41153   0.46768   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478051000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.77612422D-03 EMin= 1.40457346D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05550299 RMS(Int)=  0.00249381
+ Iteration  2 RMS(Cart)=  0.00241998 RMS(Int)=  0.00058580
+ Iteration  3 RMS(Cart)=  0.00000449 RMS(Int)=  0.00058579
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058579
+ Iteration  1 RMS(Cart)=  0.00001056 RMS(Int)=  0.00001945
+ Iteration  2 RMS(Cart)=  0.00000622 RMS(Int)=  0.00002168
+ Iteration  3 RMS(Cart)=  0.00000366 RMS(Int)=  0.00002469
+ Iteration  4 RMS(Cart)=  0.00000215 RMS(Int)=  0.00002686
+ Iteration  5 RMS(Cart)=  0.00000127 RMS(Int)=  0.00002824
+ Iteration  6 RMS(Cart)=  0.00000075 RMS(Int)=  0.00002909
+ ClnCor:  largest displacement from symmetrization is 9.10D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90478  -0.00072   0.00000  -0.00589  -0.00589   2.89889
+    R2        2.05057   0.00009   0.00000   0.00004   0.00004   2.05061
+    R3        2.04900   0.00173   0.00000   0.00064   0.00064   2.04964
+    R4        2.05149  -0.00172   0.00000   0.00024   0.00024   2.05173
+    R5        2.05057   0.00009   0.00000   0.00004   0.00004   2.05061
+    R6        2.04900   0.00173   0.00000   0.00064   0.00064   2.04964
+    R7        2.05149  -0.00172   0.00000   0.00024   0.00024   2.05173
+    A1        1.94702   0.00027   0.00000   0.00045  -0.00069   1.94633
+    A2        1.92244   0.00219   0.00000   0.02738   0.02706   1.94950
+    A3        1.97099  -0.00276   0.00000  -0.03137  -0.03186   1.93913
+    A4        1.83073   0.00200   0.00000   0.05503   0.05414   1.88487
+    A5        1.91327  -0.00150   0.00000  -0.04718  -0.04842   1.86486
+    A6        1.87274   0.00016   0.00000   0.00226   0.00258   1.87531
+    A7        1.94702   0.00027   0.00000   0.00045  -0.00069   1.94633
+    A8        1.92244   0.00219   0.00000   0.02738   0.02706   1.94950
+    A9        1.97099  -0.00276   0.00000  -0.03137  -0.03186   1.93913
+   A10        1.83073   0.00200   0.00000   0.05503   0.05414   1.88487
+   A11        1.91327  -0.00150   0.00000  -0.04718  -0.04842   1.86486
+   A12        1.87274   0.00016   0.00000   0.00226   0.00258   1.87531
+    D1        0.52359  -0.00450   0.00000   0.00000   0.00001   0.52360
+    D2        2.54920  -0.00051   0.00000   0.08503   0.08537   2.63457
+    D3       -1.64058  -0.00062   0.00000   0.08614   0.08575  -1.55483
+    D4        2.54920  -0.00051   0.00000   0.08503   0.08537   2.63457
+    D5       -1.70838   0.00347   0.00000   0.17006   0.17072  -1.53766
+    D6        0.38503   0.00337   0.00000   0.17117   0.17111   0.55613
+    D7       -1.64058  -0.00062   0.00000   0.08614   0.08575  -1.55483
+    D8        0.38503   0.00337   0.00000   0.17117   0.17111   0.55613
+    D9        2.47843   0.00327   0.00000   0.17228   0.17150   2.64992
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003109     0.000450     NO
+ RMS     Force            0.001585     0.000300     NO
+ Maximum Displacement     0.138112     0.001800     NO
+ RMS     Displacement     0.055577     0.001200     NO
+ Predicted change in Energy=-1.611731D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016934    0.011039    0.001074
+      2          6           0       -1.516934   -0.011039    0.001074
+      3          1           0        0.411130    0.278025   -0.974040
+      4          1           0        0.407811    0.717434    0.725384
+      5          1           0        0.421967   -0.965685    0.247582
+      6          1           0       -1.911130   -0.278025   -0.974040
+      7          1           0       -1.907811   -0.717434    0.725384
+      8          1           0       -1.921967    0.965685    0.247582
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534026   0.000000
+     3  H    1.085136   2.179871   0.000000
+     4  H    1.084621   2.181729   1.755316   0.000000
+     5  H    1.085730   2.175190   1.743356   1.749681   0.000000
+     6  H    2.179871   1.085136   2.387904   3.042445   2.721871
+     7  H    2.181729   1.084621   3.042445   2.724142   2.391190
+     8  H    2.175190   1.085730   2.721871   2.391190   3.037140
+                    6          7          8
+     6  H    0.000000
+     7  H    1.755316   0.000000
+     8  H    1.743356   1.749681   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767013    0.000477
+      2          6           0        0.000000   -0.767013    0.000477
+      3          1           0       -0.261284    1.165012   -0.974637
+      4          1           0       -0.700695    1.168017    0.724787
+      5          1           0        0.982453    1.157947    0.246985
+      6          1           0        0.261284   -1.165012   -0.974637
+      7          1           0        0.700695   -1.168017    0.724787
+      8          1           0       -0.982453   -1.157947    0.246985
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9191401          19.9121155          19.8934675
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3011991328 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999956   -0.000000   -0.000000    0.009378 Ang=   1.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264402603     A.U. after    9 cycles
+            NFock=  9  Conv=0.38D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000040686   -0.003500209   -0.000554671
+      2        6          -0.000040686    0.003500209   -0.000554671
+      3        1          -0.000227697    0.002486684    0.000633224
+      4        1          -0.000040634   -0.000364519    0.000497508
+      5        1           0.000124593    0.000005787   -0.000576060
+      6        1           0.000227697   -0.002486684    0.000633224
+      7        1           0.000040634    0.000364519    0.000497508
+      8        1          -0.000124593   -0.000005787   -0.000576060
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003500209 RMS     0.001288624
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002005394 RMS     0.000628404
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.57D-03 DEPred=-1.61D-03 R= 9.77D-01
+ TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 2.1585D+00 1.2018D+00
+ Trust test= 9.77D-01 RLast= 4.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01456   0.05658   0.05767   0.05937   0.14981
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17119   0.20230
+     Eigenvalues ---    0.34613   0.41152   0.46698   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478051000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.65876729D-06 EMin= 1.45570762D-02
+ Quartic linear search produced a step of  0.14124.
+ Iteration  1 RMS(Cart)=  0.00868143 RMS(Int)=  0.00010759
+ Iteration  2 RMS(Cart)=  0.00005637 RMS(Int)=  0.00009195
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009195
+ Iteration  1 RMS(Cart)=  0.00000280 RMS(Int)=  0.00000515
+ Iteration  2 RMS(Cart)=  0.00000165 RMS(Int)=  0.00000574
+ Iteration  3 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000654
+ ClnCor:  largest displacement from symmetrization is 1.33D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89889  -0.00012  -0.00083   0.00000  -0.00083   2.89806
+    R2        2.05061  -0.00004   0.00001  -0.00013  -0.00012   2.05049
+    R3        2.04964   0.00008   0.00009  -0.00036  -0.00027   2.04936
+    R4        2.05173  -0.00009   0.00003   0.00032   0.00035   2.05209
+    R5        2.05061  -0.00004   0.00001  -0.00013  -0.00012   2.05049
+    R6        2.04964   0.00008   0.00009  -0.00036  -0.00027   2.04936
+    R7        2.05173  -0.00009   0.00003   0.00032   0.00035   2.05209
+    A1        1.94633  -0.00030  -0.00010  -0.00235  -0.00262   1.94371
+    A2        1.94950  -0.00039   0.00382  -0.00079   0.00299   1.95249
+    A3        1.93913   0.00060  -0.00450   0.00317  -0.00141   1.93772
+    A4        1.88487  -0.00035   0.00765   0.00186   0.00937   1.89424
+    A5        1.86486   0.00054  -0.00684  -0.00157  -0.00861   1.85624
+    A6        1.87531  -0.00007   0.00036  -0.00030   0.00011   1.87542
+    A7        1.94633  -0.00030  -0.00010  -0.00235  -0.00262   1.94371
+    A8        1.94950  -0.00039   0.00382  -0.00079   0.00299   1.95249
+    A9        1.93913   0.00060  -0.00450   0.00317  -0.00141   1.93772
+   A10        1.88487  -0.00035   0.00765   0.00186   0.00937   1.89424
+   A11        1.86486   0.00054  -0.00684  -0.00157  -0.00861   1.85624
+   A12        1.87531  -0.00007   0.00036  -0.00030   0.00011   1.87542
+    D1        0.52360   0.00201   0.00000   0.00000   0.00000   0.52361
+    D2        2.63457   0.00107   0.01206   0.00019   0.01230   2.64686
+    D3       -1.55483   0.00112   0.01211   0.00143   0.01348  -1.54135
+    D4        2.63457   0.00107   0.01206   0.00019   0.01230   2.64686
+    D5       -1.53766   0.00013   0.02411   0.00038   0.02459  -1.51306
+    D6        0.55613   0.00018   0.02417   0.00162   0.02578   0.58191
+    D7       -1.55483   0.00112   0.01211   0.00143   0.01348  -1.54135
+    D8        0.55613   0.00018   0.02417   0.00162   0.02578   0.58191
+    D9        2.64992   0.00024   0.02422   0.00286   0.02696   2.67688
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000425     0.000450     YES
+ RMS     Force            0.000218     0.000300     YES
+ Maximum Displacement     0.021704     0.001800     NO
+ RMS     Displacement     0.008683     0.001200     NO
+ Predicted change in Energy=-2.924522D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016677    0.013338    0.002688
+      2          6           0       -1.516677   -0.013338    0.002688
+      3          1           0        0.407396    0.281713   -0.973373
+      4          1           0        0.408557    0.711079    0.734588
+      5          1           0        0.423344   -0.966131    0.236097
+      6          1           0       -1.907396   -0.281713   -0.973373
+      7          1           0       -1.908557   -0.711079    0.734588
+      8          1           0       -1.923344    0.966131    0.236097
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533586   0.000000
+     3  H    1.085072   2.177569   0.000000
+     4  H    1.084477   2.183342   1.761104   0.000000
+     5  H    1.085917   2.173931   1.737868   1.749784   0.000000
+     6  H    2.177569   1.085072   2.382375   3.044077   2.713594
+     7  H    2.183342   1.084477   3.044077   2.718740   2.398188
+     8  H    2.173931   1.085917   2.713594   2.398188   3.039831
+                    6          7          8
+     6  H    0.000000
+     7  H    1.761104   0.000000
+     8  H    1.737868   1.749784   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.766793    0.001195
+      2          6           0        0.000000   -0.766793    0.001195
+      3          1           0       -0.261539    1.162121   -0.974866
+      4          1           0       -0.690819    1.170750    0.733095
+      5          1           0        0.986394    1.156361    0.234603
+      6          1           0        0.261539   -1.162121   -0.974866
+      7          1           0        0.690819   -1.170750    0.733095
+      8          1           0       -0.986394   -1.156361    0.234603
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9004470          19.9340812          19.8956105
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3078483320 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001016 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264681707     A.U. after    8 cycles
+            NFock=  8  Conv=0.60D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000051310   -0.005355637   -0.001018602
+      2        6          -0.000051310    0.005355637   -0.001018602
+      3        1          -0.000040517    0.003638813    0.000967459
+      4        1           0.000025860   -0.000016805   -0.000006494
+      5        1          -0.000045101   -0.000029660    0.000057638
+      6        1           0.000040517   -0.003638813    0.000967459
+      7        1          -0.000025860    0.000016805   -0.000006494
+      8        1           0.000045101    0.000029660    0.000057638
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005355637 RMS     0.001912869
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002931999 RMS     0.000865013
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    22 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.79D-05 DEPred=-2.92D-05 R= 9.54D-01
+ TightC=F SS=  1.41D+00  RLast= 6.07D-02 DXNew= 2.1585D+00 1.8217D-01
+ Trust test= 9.54D-01 RLast= 6.07D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01494   0.05626   0.05804   0.05943   0.14988
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17353   0.20257
+     Eigenvalues ---    0.34590   0.41155   0.46717   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478061000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.86777620D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.98536    0.01464
+ Iteration  1 RMS(Cart)=  0.00034352 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000041
+ Iteration  1 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000127
+ ClnCor:  largest displacement from symmetrization is 3.07D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89806  -0.00004   0.00001  -0.00014  -0.00013   2.89793
+    R2        2.05049   0.00002   0.00000   0.00003   0.00004   2.05053
+    R3        2.04936  -0.00001   0.00000  -0.00001  -0.00000   2.04936
+    R4        2.05209   0.00002  -0.00001   0.00005   0.00005   2.05213
+    R5        2.05049   0.00002   0.00000   0.00003   0.00004   2.05053
+    R6        2.04936  -0.00001   0.00000  -0.00001  -0.00000   2.04936
+    R7        2.05209   0.00002  -0.00001   0.00005   0.00005   2.05213
+    A1        1.94371   0.00003   0.00004   0.00033   0.00036   1.94408
+    A2        1.95249  -0.00048  -0.00004   0.00016   0.00011   1.95260
+    A3        1.93772   0.00043   0.00002  -0.00057  -0.00055   1.93718
+    A4        1.89424  -0.00099  -0.00014  -0.00003  -0.00017   1.89407
+    A5        1.85624   0.00105   0.00013   0.00032   0.00045   1.85669
+    A6        1.87542   0.00001  -0.00000  -0.00021  -0.00021   1.87521
+    A7        1.94371   0.00003   0.00004   0.00033   0.00036   1.94408
+    A8        1.95249  -0.00048  -0.00004   0.00016   0.00011   1.95260
+    A9        1.93772   0.00043   0.00002  -0.00057  -0.00055   1.93718
+   A10        1.89424  -0.00099  -0.00014  -0.00003  -0.00017   1.89407
+   A11        1.85624   0.00105   0.00013   0.00032   0.00045   1.85669
+   A12        1.87542   0.00001  -0.00000  -0.00021  -0.00021   1.87521
+    D1        0.52361   0.00293  -0.00000   0.00000  -0.00000   0.52360
+    D2        2.64686   0.00133  -0.00018   0.00030   0.00012   2.64699
+    D3       -1.54135   0.00132  -0.00020  -0.00025  -0.00045  -1.54179
+    D4        2.64686   0.00133  -0.00018   0.00030   0.00012   2.64699
+    D5       -1.51306  -0.00026  -0.00036   0.00060   0.00024  -1.51282
+    D6        0.58191  -0.00028  -0.00038   0.00006  -0.00032   0.58159
+    D7       -1.54135   0.00132  -0.00020  -0.00025  -0.00045  -1.54179
+    D8        0.58191  -0.00028  -0.00038   0.00006  -0.00032   0.58159
+    D9        2.67688  -0.00030  -0.00039  -0.00049  -0.00089   2.67600
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000095     0.000450     YES
+ RMS     Force            0.000037     0.000300     YES
+ Maximum Displacement     0.000779     0.001800     YES
+ RMS     Displacement     0.000343     0.001200     YES
+ Predicted change in Energy=-1.184258D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5336         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0845         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0845         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.3666         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.8693         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              111.0232         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.532          -DE/DX =   -0.001               !
+ ! A5    A(3,1,5)              106.355          -DE/DX =    0.001               !
+ ! A6    A(4,1,5)              107.4537         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.3666         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.8693         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              111.0232         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.532          -DE/DX =   -0.001               !
+ ! A11   A(6,2,8)              106.355          -DE/DX =    0.001               !
+ ! A12   A(7,2,8)              107.4537         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             30.0004         -DE/DX =    0.0029              !
+ ! D2    D(3,1,2,7)            151.6542         -DE/DX =    0.0013              !
+ ! D3    D(3,1,2,8)            -88.3127         -DE/DX =    0.0013              !
+ ! D4    D(4,1,2,6)            151.6542         -DE/DX =    0.0013              !
+ ! D5    D(4,1,2,7)            -86.6921         -DE/DX =   -0.0003              !
+ ! D6    D(4,1,2,8)             33.341          -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)            -88.3127         -DE/DX =    0.0013              !
+ ! D8    D(5,1,2,7)             33.341          -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            153.3741         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01375109 RMS(Int)=  0.02531485
+ Iteration  2 RMS(Cart)=  0.00061040 RMS(Int)=  0.02531060
+ Iteration  3 RMS(Cart)=  0.00001133 RMS(Int)=  0.02531059
+ Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.02531059
+ Iteration  1 RMS(Cart)=  0.00814272 RMS(Int)=  0.01490451
+ Iteration  2 RMS(Cart)=  0.00481600 RMS(Int)=  0.01661007
+ Iteration  3 RMS(Cart)=  0.00284332 RMS(Int)=  0.01891685
+ Iteration  4 RMS(Cart)=  0.00167655 RMS(Int)=  0.02057979
+ Iteration  5 RMS(Cart)=  0.00098776 RMS(Int)=  0.02163856
+ Iteration  6 RMS(Cart)=  0.00058165 RMS(Int)=  0.02228513
+ Iteration  7 RMS(Cart)=  0.00034241 RMS(Int)=  0.02267298
+ Iteration  8 RMS(Cart)=  0.00020153 RMS(Int)=  0.02290363
+ Iteration  9 RMS(Cart)=  0.00011860 RMS(Int)=  0.02304016
+ Iteration 10 RMS(Cart)=  0.00006980 RMS(Int)=  0.02312077
+ Iteration 11 RMS(Cart)=  0.00004107 RMS(Int)=  0.02316830
+ Iteration 12 RMS(Cart)=  0.00002417 RMS(Int)=  0.02319630
+ Iteration 13 RMS(Cart)=  0.00001422 RMS(Int)=  0.02321279
+ Iteration 14 RMS(Cart)=  0.00000837 RMS(Int)=  0.02322249
+ Iteration 15 RMS(Cart)=  0.00000492 RMS(Int)=  0.02322820
+ Iteration 16 RMS(Cart)=  0.00000290 RMS(Int)=  0.02323156
+ Iteration 17 RMS(Cart)=  0.00000170 RMS(Int)=  0.02323354
+ Iteration 18 RMS(Cart)=  0.00000100 RMS(Int)=  0.02323471
+ Iteration 19 RMS(Cart)=  0.00000059 RMS(Int)=  0.02323539
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016733   -0.009273   -0.006312
+      2          6           0       -1.516733    0.009273   -0.006312
+      3          1           0        0.417246    0.331476   -0.955756
+      4          1           0        0.397660    0.690988    0.728966
+      5          1           0        0.425385   -0.986492    0.233101
+      6          1           0       -1.917246   -0.331476   -0.955756
+      7          1           0       -1.897660   -0.690988    0.728966
+      8          1           0       -1.925385    0.986492    0.233101
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533579   0.000000
+     3  H    1.085340   2.178425   0.000000
+     4  H    1.084482   2.161080   1.722765   0.000000
+     5  H    1.085943   2.195606   1.774961   1.749454   0.000000
+     6  H    2.178425   1.085340   2.426800   3.040149   2.707461
+     7  H    2.161080   1.084482   3.040149   2.679243   2.393687
+     8  H    2.195606   1.085943   2.707461   2.393687   3.069004
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722765   0.000000
+     8  H    1.774961   1.749454   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766789   -0.002805
+      2          6           0        0.000000   -0.766789   -0.002805
+      3          1           0       -0.345567    1.163152   -0.952249
+      4          1           0       -0.704815    1.139220    0.732472
+      5          1           0        0.972206    1.187228    0.236608
+      6          1           0        0.345567   -1.163152   -0.952249
+      7          1           0        0.704815   -1.139220    0.732472
+      8          1           0       -0.972206   -1.187228    0.236608
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9250885          19.9612920          19.8636491
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3063409328 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.29D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999950   -0.000000    0.000000   -0.009996 Ang=  -1.15 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2261779857     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000232468    0.011347005    0.001670821
+      2        6           0.000232468   -0.011347005    0.001670821
+      3        1           0.000179093   -0.003908142   -0.001485142
+      4        1           0.000989417   -0.001886182    0.003804712
+      5        1          -0.001610355    0.000306393   -0.003990390
+      6        1          -0.000179093    0.003908142   -0.001485142
+      7        1          -0.000989417    0.001886182    0.003804712
+      8        1           0.001610355   -0.000306393   -0.003990390
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011347005 RMS     0.003944768
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004298031 RMS     0.001997779
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01494   0.05475   0.05935   0.05944   0.15010
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17383   0.20297
+     Eigenvalues ---    0.34621   0.41156   0.46717   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478071000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.59660910D-03 EMin= 1.49421957D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05277225 RMS(Int)=  0.00225631
+ Iteration  2 RMS(Cart)=  0.00219749 RMS(Int)=  0.00053881
+ Iteration  3 RMS(Cart)=  0.00000366 RMS(Int)=  0.00053880
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00053880
+ Iteration  1 RMS(Cart)=  0.00001018 RMS(Int)=  0.00001850
+ Iteration  2 RMS(Cart)=  0.00000600 RMS(Int)=  0.00002062
+ Iteration  3 RMS(Cart)=  0.00000354 RMS(Int)=  0.00002349
+ Iteration  4 RMS(Cart)=  0.00000208 RMS(Int)=  0.00002555
+ Iteration  5 RMS(Cart)=  0.00000123 RMS(Int)=  0.00002687
+ Iteration  6 RMS(Cart)=  0.00000072 RMS(Int)=  0.00002768
+ ClnCor:  largest displacement from symmetrization is 9.87D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89804  -0.00075   0.00000  -0.00646  -0.00646   2.89158
+    R2        2.05100   0.00014   0.00000   0.00027   0.00027   2.05126
+    R3        2.04937   0.00171   0.00000   0.00089   0.00089   2.05027
+    R4        2.05214  -0.00176   0.00000  -0.00000  -0.00000   2.05213
+    R5        2.05100   0.00014   0.00000   0.00027   0.00027   2.05126
+    R6        2.04937   0.00171   0.00000   0.00089   0.00089   2.05027
+    R7        2.05214  -0.00176   0.00000  -0.00000  -0.00000   2.05213
+    A1        1.94464   0.00045   0.00000   0.00078  -0.00026   1.94438
+    A2        1.92135   0.00202   0.00000   0.02620   0.02591   1.94726
+    A3        1.96835  -0.00280   0.00000  -0.03193  -0.03237   1.93598
+    A4        1.83461   0.00191   0.00000   0.05204   0.05122   1.88583
+    A5        1.91401  -0.00149   0.00000  -0.04368  -0.04482   1.86920
+    A6        1.87487   0.00024   0.00000   0.00272   0.00302   1.87788
+    A7        1.94464   0.00045   0.00000   0.00078  -0.00026   1.94438
+    A8        1.92135   0.00202   0.00000   0.02620   0.02591   1.94726
+    A9        1.96835  -0.00280   0.00000  -0.03193  -0.03237   1.93598
+   A10        1.83461   0.00191   0.00000   0.05204   0.05122   1.88583
+   A11        1.91401  -0.00149   0.00000  -0.04368  -0.04482   1.86920
+   A12        1.87487   0.00024   0.00000   0.00272   0.00302   1.87788
+    D1        0.69813  -0.00430   0.00000   0.00000   0.00001   0.69814
+    D2        2.72641  -0.00043   0.00000   0.08069   0.08100   2.80741
+    D3       -1.46319  -0.00057   0.00000   0.08116   0.08081  -1.38238
+    D4        2.72641  -0.00043   0.00000   0.08069   0.08100   2.80741
+    D5       -1.52850   0.00344   0.00000   0.16137   0.16199  -1.36651
+    D6        0.56509   0.00330   0.00000   0.16185   0.16180   0.72689
+    D7       -1.46319  -0.00057   0.00000   0.08116   0.08081  -1.38238
+    D8        0.56509   0.00330   0.00000   0.16185   0.16180   0.72689
+    D9        2.65869   0.00316   0.00000   0.16233   0.16160   2.82029
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003093     0.000450     NO
+ RMS     Force            0.001574     0.000300     NO
+ Maximum Displacement     0.131555     0.001800     NO
+ RMS     Displacement     0.052864     0.001200     NO
+ Predicted change in Energy=-1.486775D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015003    0.010791    0.001232
+      2          6           0       -1.515003   -0.010791    0.001232
+      3          1           0        0.406240    0.361995   -0.948431
+      4          1           0        0.404850    0.653339    0.783713
+      5          1           0        0.416896   -0.984913    0.163486
+      6          1           0       -1.906240   -0.361995   -0.948431
+      7          1           0       -1.904850   -0.653339    0.783713
+      8          1           0       -1.916896    0.984913    0.163486
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530159   0.000000
+     3  H    1.085481   2.175317   0.000000
+     4  H    1.084954   2.176966   1.756476   0.000000
+     5  H    1.085941   2.169671   1.746606   1.751769   0.000000
+     6  H    2.175317   1.085481   2.423164   3.061431   2.649781
+     7  H    2.176966   1.084954   3.061431   2.653698   2.425928
+     8  H    2.169671   1.085941   2.649781   2.425928   3.053980
+                    6          7          8
+     6  H    0.000000
+     7  H    1.756476   0.000000
+     8  H    1.746606   1.751769   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765080    0.000547
+      2          6           0        0.000000   -0.765080    0.000547
+      3          1           0       -0.345652    1.161230   -0.949115
+      4          1           0       -0.636986    1.163949    0.783029
+      5          1           0        1.001272    1.152888    0.162801
+      6          1           0        0.345652   -1.161230   -0.949115
+      7          1           0        0.636986   -1.163949    0.783029
+      8          1           0       -1.001272   -1.152888    0.162801
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7176121          20.0105291          19.9902625
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3484823575 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999961   -0.000000   -0.000000    0.008884 Ang=   1.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276117639     A.U. after    9 cycles
+            NFock=  9  Conv=0.36D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000220458   -0.003331700   -0.000659233
+      2        6          -0.000220458    0.003331700   -0.000659233
+      3        1          -0.000220691    0.002012778    0.000808582
+      4        1          -0.000045718   -0.000376199    0.000379191
+      5        1           0.000364447    0.000162513   -0.000528540
+      6        1           0.000220691   -0.002012778    0.000808582
+      7        1           0.000045718    0.000376199    0.000379191
+      8        1          -0.000364447   -0.000162513   -0.000528540
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003331700 RMS     0.001192448
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001777503 RMS     0.000588559
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.43D-03 DEPred=-1.49D-03 R= 9.64D-01
+ TightC=F SS=  1.41D+00  RLast= 3.79D-01 DXNew= 2.1585D+00 1.1371D+00
+ Trust test= 9.64D-01 RLast= 3.79D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01551   0.05685   0.05790   0.05986   0.15020
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.17592   0.20336
+     Eigenvalues ---    0.34619   0.41155   0.46647   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478101000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.59684566D-05 EMin= 1.55111987D-02
+ Quartic linear search produced a step of  0.10485.
+ Iteration  1 RMS(Cart)=  0.00702874 RMS(Int)=  0.00006937
+ Iteration  2 RMS(Cart)=  0.00003553 RMS(Int)=  0.00005952
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005952
+ Iteration  1 RMS(Cart)=  0.00000188 RMS(Int)=  0.00000341
+ Iteration  2 RMS(Cart)=  0.00000111 RMS(Int)=  0.00000380
+ Iteration  3 RMS(Cart)=  0.00000065 RMS(Int)=  0.00000432
+ ClnCor:  largest displacement from symmetrization is 3.57D-10 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89158   0.00030  -0.00068   0.00102   0.00034   2.89192
+    R2        2.05126  -0.00014   0.00003  -0.00036  -0.00034   2.05093
+    R3        2.05027   0.00003   0.00009  -0.00037  -0.00028   2.04999
+    R4        2.05213  -0.00009  -0.00000   0.00019   0.00019   2.05232
+    R5        2.05126  -0.00014   0.00003  -0.00036  -0.00034   2.05093
+    R6        2.05027   0.00003   0.00009  -0.00037  -0.00028   2.04999
+    R7        2.05213  -0.00009  -0.00000   0.00019   0.00019   2.05232
+    A1        1.94438  -0.00032  -0.00003  -0.00268  -0.00282   1.94156
+    A2        1.94726  -0.00041   0.00272  -0.00052   0.00216   1.94943
+    A3        1.93598   0.00092  -0.00339   0.00482   0.00137   1.93735
+    A4        1.88583  -0.00029   0.00537   0.00213   0.00741   1.89324
+    A5        1.86920   0.00030  -0.00470  -0.00295  -0.00778   1.86142
+    A6        1.87788  -0.00021   0.00032  -0.00089  -0.00054   1.87734
+    A7        1.94438  -0.00032  -0.00003  -0.00268  -0.00282   1.94156
+    A8        1.94726  -0.00041   0.00272  -0.00052   0.00216   1.94943
+    A9        1.93598   0.00092  -0.00339   0.00482   0.00137   1.93735
+   A10        1.88583  -0.00029   0.00537   0.00213   0.00741   1.89324
+   A11        1.86920   0.00030  -0.00470  -0.00295  -0.00778   1.86142
+   A12        1.87788  -0.00021   0.00032  -0.00089  -0.00054   1.87734
+    D1        0.69814   0.00178   0.00000   0.00000  -0.00000   0.69814
+    D2        2.80741   0.00091   0.00849   0.00050   0.00902   2.81643
+    D3       -1.38238   0.00100   0.00847   0.00229   0.01072  -1.37166
+    D4        2.80741   0.00091   0.00849   0.00050   0.00902   2.81643
+    D5       -1.36651   0.00004   0.01698   0.00100   0.01805  -1.34846
+    D6        0.72689   0.00013   0.01696   0.00279   0.01974   0.74663
+    D7       -1.38238   0.00100   0.00847   0.00229   0.01072  -1.37166
+    D8        0.72689   0.00013   0.01696   0.00279   0.01974   0.74663
+    D9        2.82029   0.00022   0.01694   0.00457   0.02144   2.84173
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000605     0.000450     NO
+ RMS     Force            0.000273     0.000300     YES
+ Maximum Displacement     0.017225     0.001800     NO
+ RMS     Displacement     0.007031     0.001200     NO
+ Predicted change in Energy=-2.149025D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015078    0.011908    0.002923
+      2          6           0       -1.515078   -0.011908    0.002923
+      3          1           0        0.402880    0.363961   -0.947631
+      4          1           0        0.406234    0.647344    0.790338
+      5          1           0        0.419867   -0.984435    0.154371
+      6          1           0       -1.902880   -0.363961   -0.947631
+      7          1           0       -1.906234   -0.647344    0.790338
+      8          1           0       -1.919867    0.984435    0.154371
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530340   0.000000
+     3  H    1.085303   2.173336   0.000000
+     4  H    1.084806   2.178548   1.760923   0.000000
+     5  H    1.086043   2.170888   1.741513   1.751382   0.000000
+     6  H    2.173336   1.085303   2.417932   3.061907   2.644721
+     7  H    2.178548   1.084806   3.061907   2.650231   2.434919
+     8  H    2.170888   1.086043   2.644721   2.434919   3.057908
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760923   0.000000
+     8  H    1.741513   1.751382   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.765170    0.001299
+      2          6           0        0.000000   -0.765170    0.001299
+      3          1           0       -0.345976    1.158404   -0.949254
+      4          1           0       -0.629272    1.166168    0.788714
+      5          1           0        1.002521    1.154406    0.152747
+      6          1           0        0.345976   -1.158404   -0.949254
+      7          1           0        0.629272   -1.166168    0.788714
+      8          1           0       -1.002521   -1.154406    0.152747
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7453666          20.0157624          19.9745823
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3471121569 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000494 Ang=   0.06 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276317493     A.U. after    8 cycles
+            NFock=  8  Conv=0.18D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000053143   -0.004315141   -0.001108516
+      2        6          -0.000053143    0.004315141   -0.001108516
+      3        1          -0.000018294    0.002966521    0.001069644
+      4        1           0.000034007    0.000000819   -0.000009185
+      5        1          -0.000075871   -0.000024698    0.000048057
+      6        1           0.000018294   -0.002966521    0.001069644
+      7        1          -0.000034007   -0.000000819   -0.000009185
+      8        1           0.000075871    0.000024698    0.000048057
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004315141 RMS     0.001576037
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002442571 RMS     0.000721995
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    23 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.00D-05 DEPred=-2.15D-05 R= 9.30D-01
+ TightC=F SS=  1.41D+00  RLast= 4.71D-02 DXNew= 2.1585D+00 1.4130D-01
+ Trust test= 9.30D-01 RLast= 4.71D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01559   0.05661   0.05808   0.05994   0.15079
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18174   0.20652
+     Eigenvalues ---    0.34646   0.41159   0.46637   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478171000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.68391311D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.97853    0.02147
+ Iteration  1 RMS(Cart)=  0.00037477 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000033
+ Iteration  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.00000089
+ ClnCor:  largest displacement from symmetrization is 2.55D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89192  -0.00003  -0.00001  -0.00006  -0.00007   2.89186
+    R2        2.05093   0.00002   0.00001   0.00003   0.00004   2.05096
+    R3        2.04999   0.00001   0.00001   0.00001   0.00002   2.05001
+    R4        2.05232   0.00000  -0.00000   0.00000  -0.00000   2.05232
+    R5        2.05093   0.00002   0.00001   0.00003   0.00004   2.05096
+    R6        2.04999   0.00001   0.00001   0.00001   0.00002   2.05001
+    R7        2.05232   0.00000  -0.00000   0.00000  -0.00000   2.05232
+    A1        1.94156   0.00004   0.00006   0.00031   0.00037   1.94193
+    A2        1.94943  -0.00038  -0.00005   0.00020   0.00015   1.94958
+    A3        1.93735   0.00031  -0.00003  -0.00066  -0.00069   1.93666
+    A4        1.89324  -0.00085  -0.00016  -0.00007  -0.00022   1.89301
+    A5        1.86142   0.00089   0.00017   0.00031   0.00048   1.86189
+    A6        1.87734   0.00002   0.00001  -0.00009  -0.00008   1.87726
+    A7        1.94156   0.00004   0.00006   0.00031   0.00037   1.94193
+    A8        1.94943  -0.00038  -0.00005   0.00020   0.00015   1.94958
+    A9        1.93735   0.00031  -0.00003  -0.00066  -0.00069   1.93666
+   A10        1.89324  -0.00085  -0.00016  -0.00007  -0.00022   1.89301
+   A11        1.86142   0.00089   0.00017   0.00031   0.00048   1.86189
+   A12        1.87734   0.00002   0.00001  -0.00009  -0.00008   1.87726
+    D1        0.69814   0.00244   0.00000   0.00000  -0.00000   0.69814
+    D2        2.81643   0.00111  -0.00019   0.00027   0.00007   2.81650
+    D3       -1.37166   0.00110  -0.00023  -0.00016  -0.00039  -1.37205
+    D4        2.81643   0.00111  -0.00019   0.00027   0.00007   2.81650
+    D5       -1.34846  -0.00021  -0.00039   0.00054   0.00015  -1.34831
+    D6        0.74663  -0.00023  -0.00042   0.00011  -0.00032   0.74632
+    D7       -1.37166   0.00110  -0.00023  -0.00016  -0.00039  -1.37205
+    D8        0.74663  -0.00023  -0.00042   0.00011  -0.00032   0.74632
+    D9        2.84173  -0.00025  -0.00046  -0.00032  -0.00078   2.84095
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000130     0.000450     YES
+ RMS     Force            0.000047     0.000300     YES
+ Maximum Displacement     0.000944     0.001800     YES
+ RMS     Displacement     0.000375     0.001200     YES
+ Predicted change in Energy=-1.701136D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5303         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0848         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.086          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0848         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.086          -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2431         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.694          -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              111.0018         -DE/DX =    0.0003              !
+ ! A4    A(3,1,4)              108.4746         -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.6512         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.5637         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2431         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.694          -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              111.0018         -DE/DX =    0.0003              !
+ ! A10   A(6,2,7)              108.4746         -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.6512         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.5637         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             40.0003         -DE/DX =    0.0024              !
+ ! D2    D(3,1,2,7)            161.3696         -DE/DX =    0.0011              !
+ ! D3    D(3,1,2,8)            -78.5904         -DE/DX =    0.0011              !
+ ! D4    D(4,1,2,6)            161.3696         -DE/DX =    0.0011              !
+ ! D5    D(4,1,2,7)            -77.261          -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)             42.7789         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)            -78.5904         -DE/DX =    0.0011              !
+ ! D8    D(5,1,2,7)             42.7789         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)            162.8189         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01394911 RMS(Int)=  0.02532811
+ Iteration  2 RMS(Cart)=  0.00059964 RMS(Int)=  0.02532389
+ Iteration  3 RMS(Cart)=  0.00001167 RMS(Int)=  0.02532388
+ Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.02532388
+ Iteration  1 RMS(Cart)=  0.00827997 RMS(Int)=  0.01492676
+ Iteration  2 RMS(Cart)=  0.00490538 RMS(Int)=  0.01663405
+ Iteration  3 RMS(Cart)=  0.00289989 RMS(Int)=  0.01894597
+ Iteration  4 RMS(Cart)=  0.00171182 RMS(Int)=  0.02061444
+ Iteration  5 RMS(Cart)=  0.00100956 RMS(Int)=  0.02167781
+ Iteration  6 RMS(Cart)=  0.00059506 RMS(Int)=  0.02232780
+ Iteration  7 RMS(Cart)=  0.00035063 RMS(Int)=  0.02271807
+ Iteration  8 RMS(Cart)=  0.00020656 RMS(Int)=  0.02295037
+ Iteration  9 RMS(Cart)=  0.00012167 RMS(Int)=  0.02308800
+ Iteration 10 RMS(Cart)=  0.00007166 RMS(Int)=  0.02316933
+ Iteration 11 RMS(Cart)=  0.00004221 RMS(Int)=  0.02321733
+ Iteration 12 RMS(Cart)=  0.00002486 RMS(Int)=  0.02324563
+ Iteration 13 RMS(Cart)=  0.00001464 RMS(Int)=  0.02326230
+ Iteration 14 RMS(Cart)=  0.00000862 RMS(Int)=  0.02327213
+ Iteration 15 RMS(Cart)=  0.00000508 RMS(Int)=  0.02327792
+ Iteration 16 RMS(Cart)=  0.00000299 RMS(Int)=  0.02328133
+ Iteration 17 RMS(Cart)=  0.00000176 RMS(Int)=  0.02328334
+ Iteration 18 RMS(Cart)=  0.00000104 RMS(Int)=  0.02328452
+ Iteration 19 RMS(Cart)=  0.00000061 RMS(Int)=  0.02328521
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015117   -0.009936   -0.008462
+      2          6           0       -1.515117    0.009936   -0.008462
+      3          1           0        0.415039    0.412341   -0.925102
+      4          1           0        0.392902    0.628038    0.783442
+      5          1           0        0.422168   -1.004246    0.150122
+      6          1           0       -1.915039   -0.412341   -0.925102
+      7          1           0       -1.892902   -0.628038    0.783442
+      8          1           0       -1.922168    1.004246    0.150122
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530362   0.000000
+     3  H    1.085580   2.174318   0.000000
+     4  H    1.084825   2.156316   1.722248   0.000000
+     5  H    1.086044   2.192438   1.778447   1.751085   0.000000
+     6  H    2.174318   1.085580   2.471713   3.054194   2.639886
+     7  H    2.156316   1.084825   3.054194   2.608185   2.429440
+     8  H    2.192438   1.086044   2.639886   2.429440   3.087062
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722248   0.000000
+     8  H    1.778447   1.751085   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765181   -0.003761
+      2          6           0        0.000000   -0.765181   -0.003761
+      3          1           0       -0.427434    1.159587   -0.920401
+      4          1           0       -0.642826    1.134651    0.788143
+      5          1           0        0.988940    1.185110    0.154824
+      6          1           0        0.427434   -1.159587   -0.920401
+      7          1           0        0.642826   -1.134651    0.788143
+      8          1           0       -0.988940   -1.185110    0.154824
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7756524          20.0570162          19.9275471
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3457086488 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999953   -0.000000    0.000000   -0.009681 Ang=  -1.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271188762     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000140939    0.012037996    0.002381384
+      2        6           0.000140939   -0.012037996    0.002381384
+      3        1           0.000317412   -0.004455670   -0.002103244
+      4        1           0.000929337   -0.002141199    0.003615158
+      5        1          -0.001626254    0.000662737   -0.003893298
+      6        1          -0.000317412    0.004455670   -0.002103244
+      7        1          -0.000929337    0.002141199    0.003615158
+      8        1           0.001626254   -0.000662737   -0.003893298
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.012037996 RMS     0.004200606
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004854459 RMS     0.002099461
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01560   0.05478   0.05967   0.05990   0.15107
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18189   0.20675
+     Eigenvalues ---    0.34674   0.41159   0.46637   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478181000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.45209192D-03 EMin= 1.56035031D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05076766 RMS(Int)=  0.00208341
+ Iteration  2 RMS(Cart)=  0.00203850 RMS(Int)=  0.00049607
+ Iteration  3 RMS(Cart)=  0.00000310 RMS(Int)=  0.00049607
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00049607
+ Iteration  1 RMS(Cart)=  0.00000842 RMS(Int)=  0.00001505
+ Iteration  2 RMS(Cart)=  0.00000497 RMS(Int)=  0.00001677
+ Iteration  3 RMS(Cart)=  0.00000293 RMS(Int)=  0.00001910
+ Iteration  4 RMS(Cart)=  0.00000173 RMS(Int)=  0.00002078
+ Iteration  5 RMS(Cart)=  0.00000102 RMS(Int)=  0.00002186
+ Iteration  6 RMS(Cart)=  0.00000060 RMS(Int)=  0.00002252
+ ClnCor:  largest displacement from symmetrization is 2.03D-09 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89197  -0.00060   0.00000  -0.00523  -0.00523   2.88674
+    R2        2.05145   0.00016   0.00000   0.00017   0.00017   2.05162
+    R3        2.05002   0.00170   0.00000   0.00115   0.00115   2.05117
+    R4        2.05233  -0.00178   0.00000  -0.00051  -0.00051   2.05182
+    R5        2.05145   0.00016   0.00000   0.00017   0.00017   2.05162
+    R6        2.05002   0.00170   0.00000   0.00115   0.00115   2.05117
+    R7        2.05233  -0.00178   0.00000  -0.00051  -0.00051   2.05182
+    A1        1.94262   0.00069   0.00000   0.00133   0.00038   1.94299
+    A2        1.91833   0.00201   0.00000   0.02534   0.02507   1.94340
+    A3        1.96780  -0.00294   0.00000  -0.03097  -0.03137   1.93643
+    A4        1.83313   0.00207   0.00000   0.04970   0.04893   1.88206
+    A5        1.91915  -0.00173   0.00000  -0.04184  -0.04287   1.87628
+    A6        1.87685   0.00029   0.00000   0.00264   0.00291   1.87976
+    A7        1.94262   0.00069   0.00000   0.00133   0.00038   1.94299
+    A8        1.91833   0.00201   0.00000   0.02534   0.02507   1.94340
+    A9        1.96780  -0.00294   0.00000  -0.03097  -0.03137   1.93643
+   A10        1.83313   0.00207   0.00000   0.04970   0.04893   1.88206
+   A11        1.91915  -0.00173   0.00000  -0.04184  -0.04287   1.87628
+   A12        1.87685   0.00029   0.00000   0.00264   0.00291   1.87976
+    D1        0.87266  -0.00485   0.00000   0.00000   0.00001   0.87267
+    D2        2.89606  -0.00068   0.00000   0.07717   0.07746   2.97352
+    D3       -1.29347  -0.00087   0.00000   0.07764   0.07731  -1.21616
+    D4        2.89606  -0.00068   0.00000   0.07717   0.07746   2.97352
+    D5       -1.36373   0.00349   0.00000   0.15434   0.15492  -1.20881
+    D6        0.72993   0.00330   0.00000   0.15481   0.15476   0.88469
+    D7       -1.29347  -0.00087   0.00000   0.07764   0.07731  -1.21616
+    D8        0.72993   0.00330   0.00000   0.15481   0.15476   0.88469
+    D9        2.82358   0.00311   0.00000   0.15528   0.15461   2.97820
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003105     0.000450     NO
+ RMS     Force            0.001565     0.000300     NO
+ Maximum Displacement     0.126381     0.001800     NO
+ RMS     Displacement     0.050866     0.001200     NO
+ Predicted change in Energy=-1.389965D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013747    0.008818    0.000495
+      2          6           0       -1.513747   -0.008818    0.000495
+      3          1           0        0.403605    0.440759   -0.916086
+      4          1           0        0.402234    0.587838    0.832347
+      5          1           0        0.413600   -0.997252    0.083245
+      6          1           0       -1.903605   -0.440759   -0.916086
+      7          1           0       -1.902234   -0.587838    0.832347
+      8          1           0       -1.913600    0.997252    0.083245
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527597   0.000000
+     3  H    1.085672   2.172207   0.000000
+     4  H    1.085433   2.172317   1.754609   0.000000
+     5  H    1.085775   2.167606   1.751182   1.753224   0.000000
+     6  H    2.172207   1.085672   2.469877   3.071144   2.584141
+     7  H    2.172317   1.085433   3.071144   2.587041   2.468169
+     8  H    2.167606   1.085775   2.584141   2.468169   3.064948
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754609   0.000000
+     8  H    1.751182   1.753224   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763798    0.000220
+      2          6           0        0.000000   -0.763798    0.000220
+      3          1           0       -0.427411    1.158617   -0.916361
+      4          1           0       -0.574496    1.158944    0.832072
+      5          1           0        1.010620    1.152009    0.082970
+      6          1           0        0.427411   -1.158617   -0.916361
+      7          1           0        0.574496   -1.158944    0.832072
+      8          1           0       -1.010620   -1.152009    0.082970
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5898597          20.0693726          20.0615517
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3803981697 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999965    0.000000    0.000000    0.008323 Ang=   0.95 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284432931     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000276379   -0.001685807   -0.000328523
+      2        6          -0.000276379    0.001685807   -0.000328523
+      3        1          -0.000173055    0.000876161    0.000504459
+      4        1          -0.000039266   -0.000395464    0.000231852
+      5        1           0.000443803    0.000165823   -0.000407787
+      6        1           0.000173055   -0.000876161    0.000504459
+      7        1           0.000039266    0.000395464    0.000231852
+      8        1          -0.000443803   -0.000165823   -0.000407787
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001685807 RMS     0.000624552
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000883940 RMS     0.000381158
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.32D-03 DEPred=-1.39D-03 R= 9.53D-01
+ TightC=F SS=  1.41D+00  RLast= 3.63D-01 DXNew= 2.1585D+00 1.0879D+00
+ Trust test= 9.53D-01 RLast= 3.63D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01633   0.05726   0.05782   0.06033   0.15106
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18379   0.20808
+     Eigenvalues ---    0.34696   0.41159   0.46607   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478221000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.52532591D-05 EMin= 1.63270302D-02
+ Quartic linear search produced a step of  0.07930.
+ Iteration  1 RMS(Cart)=  0.00555832 RMS(Int)=  0.00004589
+ Iteration  2 RMS(Cart)=  0.00002149 RMS(Int)=  0.00004037
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004037
+ Iteration  1 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000213
+ Iteration  2 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000237
+ ClnCor:  largest displacement from symmetrization is 3.05D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88674   0.00050  -0.00041   0.00139   0.00098   2.88772
+    R2        2.05162  -0.00014   0.00001  -0.00034  -0.00033   2.05129
+    R3        2.05117  -0.00005   0.00009  -0.00046  -0.00037   2.05080
+    R4        2.05182  -0.00002  -0.00004   0.00026   0.00022   2.05203
+    R5        2.05162  -0.00014   0.00001  -0.00034  -0.00033   2.05129
+    R6        2.05117  -0.00005   0.00009  -0.00046  -0.00037   2.05080
+    R7        2.05182  -0.00002  -0.00004   0.00026   0.00022   2.05203
+    A1        1.94299  -0.00029   0.00003  -0.00236  -0.00241   1.94059
+    A2        1.94340  -0.00022   0.00199  -0.00013   0.00184   1.94524
+    A3        1.93643   0.00084  -0.00249   0.00447   0.00195   1.93838
+    A4        1.88206  -0.00005   0.00388   0.00187   0.00568   1.88774
+    A5        1.87628  -0.00003  -0.00340  -0.00280  -0.00629   1.86999
+    A6        1.87976  -0.00026   0.00023  -0.00118  -0.00093   1.87883
+    A7        1.94299  -0.00029   0.00003  -0.00236  -0.00241   1.94059
+    A8        1.94340  -0.00022   0.00199  -0.00013   0.00184   1.94524
+    A9        1.93643   0.00084  -0.00249   0.00447   0.00195   1.93838
+   A10        1.88206  -0.00005   0.00388   0.00187   0.00568   1.88774
+   A11        1.87628  -0.00003  -0.00340  -0.00280  -0.00629   1.86999
+   A12        1.87976  -0.00026   0.00023  -0.00118  -0.00093   1.87883
+    D1        0.87267   0.00088   0.00000   0.00000   0.00000   0.87267
+    D2        2.97352   0.00048   0.00614   0.00068   0.00685   2.98037
+    D3       -1.21616   0.00056   0.00613   0.00211   0.00822  -1.20794
+    D4        2.97352   0.00048   0.00614   0.00068   0.00685   2.98037
+    D5       -1.20881   0.00007   0.01229   0.00136   0.01369  -1.19512
+    D6        0.88469   0.00015   0.01227   0.00279   0.01506   0.89976
+    D7       -1.21616   0.00056   0.00613   0.00211   0.00822  -1.20794
+    D8        0.88469   0.00015   0.01227   0.00279   0.01506   0.89976
+    D9        2.97820   0.00023   0.01226   0.00422   0.01643   2.99463
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000679     0.000450     NO
+ RMS     Force            0.000283     0.000300     YES
+ Maximum Displacement     0.012998     0.001800     NO
+ RMS     Displacement     0.005560     0.001200     NO
+ Predicted change in Energy=-1.503998D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013999    0.009411    0.001971
+      2          6           0       -1.513999   -0.009411    0.001971
+      3          1           0        0.401020    0.441954   -0.915322
+      4          1           0        0.403902    0.582534    0.836985
+      5          1           0        0.416648   -0.996320    0.076366
+      6          1           0       -1.901020   -0.441954   -0.915322
+      7          1           0       -1.903902   -0.582534    0.836985
+      8          1           0       -1.916648    0.996320    0.076366
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528114   0.000000
+     3  H    1.085497   2.170819   0.000000
+     4  H    1.085239   2.173935   1.757939   0.000000
+     5  H    1.085889   2.169544   1.747090   1.752565   0.000000
+     6  H    2.170819   1.085497   2.465905   3.071290   2.581153
+     7  H    2.173935   1.085239   3.071290   2.585217   2.476835
+     8  H    2.169544   1.085889   2.581153   2.476835   3.068368
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757939   0.000000
+     8  H    1.747090   1.752565   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764057    0.000876
+      2          6           0        0.000000   -0.764057    0.000876
+      3          1           0       -0.427743    1.156377   -0.916416
+      4          1           0       -0.568277    1.160990    0.835890
+      5          1           0        1.010614    1.154287    0.075272
+      6          1           0        0.427743   -1.156377   -0.916416
+      7          1           0        0.568277   -1.160990    0.835890
+      8          1           0       -1.010614   -1.154287    0.075272
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6321126          20.0650456          20.0378249
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3743707552 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000261 Ang=   0.03 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577902     A.U. after    8 cycles
+            NFock=  8  Conv=0.38D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000035263   -0.002317854   -0.000746602
+      2        6          -0.000035263    0.002317854   -0.000746602
+      3        1          -0.000003038    0.001603674    0.000744106
+      4        1           0.000020251   -0.000011183   -0.000018591
+      5        1          -0.000026737   -0.000021168    0.000021086
+      6        1           0.000003038   -0.001603674    0.000744106
+      7        1          -0.000020251    0.000011183   -0.000018591
+      8        1           0.000026737    0.000021168    0.000021086
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002317854 RMS     0.000868863
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001369913 RMS     0.000404946
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    24 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.45D-05 DEPred=-1.50D-05 R= 9.64D-01
+ TightC=F SS=  1.41D+00  RLast= 3.62D-02 DXNew= 2.1585D+00 1.0870D-01
+ Trust test= 9.64D-01 RLast= 3.62D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01635   0.05708   0.05790   0.06025   0.15110
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18612   0.21228
+     Eigenvalues ---    0.34591   0.41160   0.46613   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478291000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-8.07041325D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99193    0.00807
+ Iteration  1 RMS(Cart)=  0.00014943 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000019
+ Iteration  1 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000085
+ ClnCor:  largest displacement from symmetrization is 2.08D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88772   0.00002  -0.00001   0.00005   0.00004   2.88776
+    R2        2.05129   0.00001   0.00000   0.00001   0.00002   2.05131
+    R3        2.05080  -0.00001   0.00000  -0.00003  -0.00003   2.05078
+    R4        2.05203   0.00001  -0.00000   0.00002   0.00002   2.05206
+    R5        2.05129   0.00001   0.00000   0.00001   0.00002   2.05131
+    R6        2.05080  -0.00001   0.00000  -0.00003  -0.00003   2.05078
+    R7        2.05203   0.00001  -0.00000   0.00002   0.00002   2.05206
+    A1        1.94059   0.00002   0.00002   0.00014   0.00016   1.94075
+    A2        1.94524  -0.00021  -0.00001   0.00015   0.00014   1.94538
+    A3        1.93838   0.00019  -0.00002  -0.00027  -0.00029   1.93809
+    A4        1.88774  -0.00049  -0.00005  -0.00007  -0.00011   1.88763
+    A5        1.86999   0.00049   0.00005   0.00012   0.00017   1.87016
+    A6        1.87883   0.00000   0.00001  -0.00008  -0.00007   1.87876
+    A7        1.94059   0.00002   0.00002   0.00014   0.00016   1.94075
+    A8        1.94524  -0.00021  -0.00001   0.00015   0.00014   1.94538
+    A9        1.93838   0.00019  -0.00002  -0.00027  -0.00029   1.93809
+   A10        1.88774  -0.00049  -0.00005  -0.00007  -0.00011   1.88763
+   A11        1.86999   0.00049   0.00005   0.00012   0.00017   1.87016
+   A12        1.87883   0.00000   0.00001  -0.00008  -0.00007   1.87876
+    D1        0.87267   0.00137  -0.00000   0.00000  -0.00000   0.87267
+    D2        2.98037   0.00063  -0.00006   0.00012   0.00006   2.98043
+    D3       -1.20794   0.00062  -0.00007  -0.00006  -0.00013  -1.20807
+    D4        2.98037   0.00063  -0.00006   0.00012   0.00006   2.98043
+    D5       -1.19512  -0.00012  -0.00011   0.00023   0.00012  -1.19499
+    D6        0.89976  -0.00013  -0.00012   0.00005  -0.00007   0.89969
+    D7       -1.20794   0.00062  -0.00007  -0.00006  -0.00013  -1.20807
+    D8        0.89976  -0.00013  -0.00012   0.00005  -0.00007   0.89969
+    D9        2.99463  -0.00014  -0.00013  -0.00013  -0.00026   2.99437
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000057     0.000450     YES
+ RMS     Force            0.000024     0.000300     YES
+ Maximum Displacement     0.000308     0.001800     YES
+ RMS     Displacement     0.000149     0.001200     YES
+ Predicted change in Energy=-3.262950D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0852         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0852         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1874         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.4541         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              111.0612         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              108.1597         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              107.1426         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.6492         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1874         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.4541         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              111.0612         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              108.1597         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              107.1426         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.6492         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             50.0003         -DE/DX =    0.0014              !
+ ! D2    D(3,1,2,7)            170.7625         -DE/DX =    0.0006              !
+ ! D3    D(3,1,2,8)            -69.2101         -DE/DX =    0.0006              !
+ ! D4    D(4,1,2,6)            170.7625         -DE/DX =    0.0006              !
+ ! D5    D(4,1,2,7)            -68.4752         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)             51.5522         -DE/DX =   -0.0001              !
+ ! D7    D(5,1,2,6)            -69.2101         -DE/DX =    0.0006              !
+ ! D8    D(5,1,2,7)             51.5522         -DE/DX =   -0.0001              !
+ ! D9    D(5,1,2,8)            171.5796         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01418520 RMS(Int)=  0.02533588
+ Iteration  2 RMS(Cart)=  0.00058603 RMS(Int)=  0.02533169
+ Iteration  3 RMS(Cart)=  0.00001200 RMS(Int)=  0.02533169
+ Iteration  4 RMS(Cart)=  0.00000040 RMS(Int)=  0.02533169
+ Iteration  1 RMS(Cart)=  0.00843448 RMS(Int)=  0.01493917
+ Iteration  2 RMS(Cart)=  0.00500205 RMS(Int)=  0.01664722
+ Iteration  3 RMS(Cart)=  0.00295908 RMS(Int)=  0.01896185
+ Iteration  4 RMS(Cart)=  0.00174767 RMS(Int)=  0.02063313
+ Iteration  5 RMS(Cart)=  0.00103115 RMS(Int)=  0.02169873
+ Iteration  6 RMS(Cart)=  0.00060802 RMS(Int)=  0.02235033
+ Iteration  7 RMS(Cart)=  0.00035839 RMS(Int)=  0.02274171
+ Iteration  8 RMS(Cart)=  0.00021120 RMS(Int)=  0.02297474
+ Iteration  9 RMS(Cart)=  0.00012444 RMS(Int)=  0.02311285
+ Iteration 10 RMS(Cart)=  0.00007332 RMS(Int)=  0.02319449
+ Iteration 11 RMS(Cart)=  0.00004320 RMS(Int)=  0.02324269
+ Iteration 12 RMS(Cart)=  0.00002545 RMS(Int)=  0.02327111
+ Iteration 13 RMS(Cart)=  0.00001499 RMS(Int)=  0.02328787
+ Iteration 14 RMS(Cart)=  0.00000883 RMS(Int)=  0.02329775
+ Iteration 15 RMS(Cart)=  0.00000520 RMS(Int)=  0.02330357
+ Iteration 16 RMS(Cart)=  0.00000307 RMS(Int)=  0.02330700
+ Iteration 17 RMS(Cart)=  0.00000181 RMS(Int)=  0.02330902
+ Iteration 18 RMS(Cart)=  0.00000106 RMS(Int)=  0.02331021
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02331091
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014006   -0.011607   -0.011643
+      2          6           0       -1.514006    0.011607   -0.011643
+      3          1           0        0.415198    0.488323   -0.888006
+      4          1           0        0.388099    0.563998    0.828875
+      5          1           0        0.420056   -1.015359    0.070774
+      6          1           0       -1.915198   -0.488323   -0.888006
+      7          1           0       -1.888099   -0.563998    0.828875
+      8          1           0       -1.920056    1.015359    0.070774
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528188   0.000000
+     3  H    1.085770   2.171888   0.000000
+     4  H    1.085236   2.151653   1.718762   0.000000
+     5  H    1.085905   2.191358   1.783352   1.752172   0.000000
+     6  H    2.171888   1.085770   2.526774   3.059451   2.578845
+     7  H    2.151653   1.085236   3.059451   2.540365   2.471037
+     8  H    2.191358   1.085905   2.578845   2.471037   3.098378
+                    6          7          8
+     6  H    0.000000
+     7  H    1.718762   0.000000
+     8  H    1.783352   1.752172   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764094   -0.005175
+      2          6           0        0.000000   -0.764094   -0.005175
+      3          1           0       -0.505966    1.157646   -0.881538
+      4          1           0       -0.581220    1.129401    0.835343
+      5          1           0        0.997469    1.185345    0.077242
+      6          1           0        0.505966   -1.157646   -0.881538
+      7          1           0        0.581220   -1.129401    0.835343
+      8          1           0       -0.997469   -1.185345    0.077242
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6832154          20.1324179          19.9605200
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3729245482 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999956    0.000000   -0.000000   -0.009334 Ang=  -1.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2274803017     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000037673    0.013607755    0.003503236
+      2        6          -0.000037673   -0.013607755    0.003503236
+      3        1           0.000453966   -0.005539612   -0.003156762
+      4        1           0.000884669   -0.002398220    0.003434706
+      5        1          -0.001602133    0.000969775   -0.003781181
+      6        1          -0.000453966    0.005539612   -0.003156762
+      7        1          -0.000884669    0.002398220    0.003434706
+      8        1           0.001602133   -0.000969775   -0.003781181
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.013607755 RMS     0.004782255
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005964112 RMS     0.002332336
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01632   0.05455   0.06009   0.06019   0.15130
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18638   0.21219
+     Eigenvalues ---    0.34611   0.41161   0.46612   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478301000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.30593518D-03 EMin= 1.63205883D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04862015 RMS(Int)=  0.00190538
+ Iteration  2 RMS(Cart)=  0.00186683 RMS(Int)=  0.00044178
+ Iteration  3 RMS(Cart)=  0.00000255 RMS(Int)=  0.00044177
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044177
+ Iteration  1 RMS(Cart)=  0.00000552 RMS(Int)=  0.00000968
+ Iteration  2 RMS(Cart)=  0.00000326 RMS(Int)=  0.00001079
+ Iteration  3 RMS(Cart)=  0.00000192 RMS(Int)=  0.00001229
+ Iteration  4 RMS(Cart)=  0.00000113 RMS(Int)=  0.00001338
+ Iteration  5 RMS(Cart)=  0.00000067 RMS(Int)=  0.00001407
+ ClnCor:  largest displacement from symmetrization is 1.55D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88786  -0.00033   0.00000  -0.00270  -0.00270   2.88515
+    R2        2.05181   0.00017   0.00000  -0.00003  -0.00003   2.05178
+    R3        2.05080   0.00169   0.00000   0.00094   0.00094   2.05174
+    R4        2.05206  -0.00178   0.00000  -0.00064  -0.00064   2.05142
+    R5        2.05181   0.00017   0.00000  -0.00003  -0.00003   2.05178
+    R6        2.05080   0.00169   0.00000   0.00094   0.00094   2.05174
+    R7        2.05206  -0.00178   0.00000  -0.00064  -0.00064   2.05142
+    A1        1.94171   0.00094   0.00000   0.00175   0.00090   1.94261
+    A2        1.91412   0.00212   0.00000   0.02455   0.02430   1.93842
+    A3        1.96918  -0.00316   0.00000  -0.02773  -0.02808   1.94110
+    A4        1.82714   0.00243   0.00000   0.04715   0.04644   1.87358
+    A5        1.92698  -0.00217   0.00000  -0.04100  -0.04189   1.88508
+    A6        1.87820   0.00029   0.00000   0.00174   0.00198   1.88018
+    A7        1.94171   0.00094   0.00000   0.00175   0.00090   1.94261
+    A8        1.91412   0.00212   0.00000   0.02455   0.02430   1.93842
+    A9        1.96918  -0.00316   0.00000  -0.02773  -0.02808   1.94110
+   A10        1.82714   0.00243   0.00000   0.04715   0.04644   1.87358
+   A11        1.92698  -0.00217   0.00000  -0.04100  -0.04189   1.88508
+   A12        1.87820   0.00029   0.00000   0.00174   0.00198   1.88018
+    D1        1.04719  -0.00596   0.00000   0.00000   0.00001   1.04720
+    D2        3.06019  -0.00118   0.00000   0.07324   0.07351   3.13370
+    D3       -1.12964  -0.00141   0.00000   0.07426   0.07398  -1.05566
+    D4        3.06019  -0.00118   0.00000   0.07324   0.07351   3.13370
+    D5       -1.21000   0.00360   0.00000   0.14648   0.14700  -1.06300
+    D6        0.88336   0.00338   0.00000   0.14751   0.14748   1.03083
+    D7       -1.12964  -0.00141   0.00000   0.07426   0.07398  -1.05566
+    D8        0.88336   0.00338   0.00000   0.14751   0.14748   1.03083
+    D9        2.97671   0.00315   0.00000   0.14853   0.14795   3.12466
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003140     0.000450     NO
+ RMS     Force            0.001560     0.000300     NO
+ Maximum Displacement     0.120363     0.001800     NO
+ RMS     Displacement     0.048714     0.001200     NO
+ Predicted change in Energy=-1.292040D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013359    0.005374   -0.001486
+      2          6           0       -1.513359   -0.005374   -0.001486
+      3          1           0        0.404246    0.513922   -0.877526
+      4          1           0        0.399945    0.521618    0.871931
+      5          1           0        0.413334   -1.003783    0.007081
+      6          1           0       -1.904246   -0.513922   -0.877526
+      7          1           0       -1.899945   -0.521618    0.871931
+      8          1           0       -1.913334    1.003783    0.007081
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.526757   0.000000
+     3  H    1.085753   2.171250   0.000000
+     4  H    1.085732   2.168251   1.749480   0.000000
+     5  H    1.085565   2.170033   1.756714   1.753566   0.000000
+     6  H    2.171250   1.085753   2.526975   3.072823   2.528571
+     7  H    2.168251   1.085732   3.072823   2.525438   2.516289
+     8  H    2.170033   1.085565   2.528571   2.516289   3.073062
+                    6          7          8
+     6  H    0.000000
+     7  H    1.749480   0.000000
+     8  H    1.756714   1.753566   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763378   -0.000661
+      2          6           0        0.000000   -0.763378   -0.000661
+      3          1           0       -0.505785    1.157835   -0.876700
+      4          1           0       -0.513510    1.153589    0.872757
+      5          1           0        1.011947    1.156239    0.007906
+      6          1           0        0.505785   -1.157835   -0.876700
+      7          1           0        0.513510   -1.153589    0.872757
+      8          1           0       -1.011947   -1.156239    0.007906
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5661430          20.0947216          20.0735397
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3898790147 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999972   -0.000000   -0.000000    0.007547 Ang=   0.86 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287411904     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000307866    0.000979559    0.000423164
+      2        6          -0.000307866   -0.000979559    0.000423164
+      3        1          -0.000107691   -0.000665720   -0.000304949
+      4        1           0.000021044   -0.000391691    0.000265876
+      5        1           0.000201111    0.000194688   -0.000384091
+      6        1           0.000107691    0.000665720   -0.000304949
+      7        1          -0.000021044    0.000391691    0.000265876
+      8        1          -0.000201111   -0.000194688   -0.000384091
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000979559 RMS     0.000431237
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000557573 RMS     0.000256049
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.26D-03 DEPred=-1.29D-03 R= 9.76D-01
+ TightC=F SS=  1.41D+00  RLast= 3.45D-01 DXNew= 2.1585D+00 1.0364D+00
+ Trust test= 9.76D-01 RLast= 3.45D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01673   0.05733   0.05780   0.06047   0.15123
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18708   0.21331
+     Eigenvalues ---    0.34623   0.41160   0.46543   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.54122578D-06 EMin= 1.67313201D-02
+ Quartic linear search produced a step of  0.09963.
+ Iteration  1 RMS(Cart)=  0.00566429 RMS(Int)=  0.00005264
+ Iteration  2 RMS(Cart)=  0.00002332 RMS(Int)=  0.00004716
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004716
+ Iteration  1 RMS(Cart)=  0.00000122 RMS(Int)=  0.00000215
+ Iteration  2 RMS(Cart)=  0.00000072 RMS(Int)=  0.00000239
+ ClnCor:  largest displacement from symmetrization is 1.04D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88515   0.00042  -0.00027   0.00134   0.00107   2.88622
+    R2        2.05178  -0.00010  -0.00000  -0.00029  -0.00029   2.05149
+    R3        2.05174   0.00004   0.00009  -0.00034  -0.00024   2.05149
+    R4        2.05142  -0.00011  -0.00006   0.00010   0.00004   2.05146
+    R5        2.05178  -0.00010  -0.00000  -0.00029  -0.00029   2.05149
+    R6        2.05174   0.00004   0.00009  -0.00034  -0.00024   2.05149
+    R7        2.05142  -0.00011  -0.00006   0.00010   0.00004   2.05146
+    A1        1.94261  -0.00018   0.00009  -0.00172  -0.00172   1.94089
+    A2        1.93842   0.00012   0.00242  -0.00001   0.00238   1.94080
+    A3        1.94110   0.00024  -0.00280   0.00273  -0.00011   1.94099
+    A4        1.87358   0.00037   0.00463   0.00126   0.00581   1.87939
+    A5        1.88508  -0.00039  -0.00417  -0.00146  -0.00573   1.87935
+    A6        1.88018  -0.00017   0.00020  -0.00086  -0.00064   1.87954
+    A7        1.94261  -0.00018   0.00009  -0.00172  -0.00172   1.94089
+    A8        1.93842   0.00012   0.00242  -0.00001   0.00238   1.94080
+    A9        1.94110   0.00024  -0.00280   0.00273  -0.00011   1.94099
+   A10        1.87358   0.00037   0.00463   0.00126   0.00581   1.87939
+   A11        1.88508  -0.00039  -0.00417  -0.00146  -0.00573   1.87935
+   A12        1.88018  -0.00017   0.00020  -0.00086  -0.00064   1.87954
+    D1        1.04720  -0.00056   0.00000   0.00000   0.00000   1.04720
+    D2        3.13370  -0.00013   0.00732   0.00044   0.00779   3.14149
+    D3       -1.05566  -0.00011   0.00737   0.00117   0.00851  -1.04715
+    D4        3.13370  -0.00013   0.00732   0.00044   0.00779   3.14149
+    D5       -1.06300   0.00029   0.01465   0.00088   0.01558  -1.04741
+    D6        1.03083   0.00032   0.01469   0.00161   0.01630   1.04713
+    D7       -1.05566  -0.00011   0.00737   0.00117   0.00851  -1.04715
+    D8        1.03083   0.00032   0.01469   0.00161   0.01630   1.04713
+    D9        3.12466   0.00035   0.01474   0.00234   0.01702  -3.14151
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000423     0.000450     YES
+ RMS     Force            0.000200     0.000300     YES
+ Maximum Displacement     0.013430     0.001800     NO
+ RMS     Displacement     0.005666     0.001200     NO
+ Predicted change in Energy=-1.386576D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013634    0.006458    0.000016
+      2          6           0       -1.513634   -0.006458    0.000016
+      3          1           0        0.402002    0.515813   -0.876486
+      4          1           0        0.401917    0.515923    0.876496
+      5          1           0        0.414934   -1.002229   -0.000026
+      6          1           0       -1.902002   -0.515813   -0.876486
+      7          1           0       -1.901917   -0.515923    0.876496
+      8          1           0       -1.914934    1.002229   -0.000026
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527323   0.000000
+     3  H    1.085600   2.170411   0.000000
+     4  H    1.085604   2.170354   1.752983   0.000000
+     5  H    1.085584   2.170469   1.752940   1.753068   0.000000
+     6  H    2.170411   1.085600   2.524417   3.073348   2.524475
+     7  H    2.170354   1.085604   3.073348   2.524353   2.524398
+     8  H    2.170469   1.085584   2.524475   2.524398   3.073457
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752983   0.000000
+     8  H    1.752940   1.753068   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763661    0.000007
+      2          6           0        0.000000   -0.763661    0.000007
+      3          1           0       -0.506052    1.156323   -0.876495
+      4          1           0       -0.506163    1.156239    0.876487
+      5          1           0        1.012045    1.156417   -0.000035
+      6          1           0        0.506052   -1.156323   -0.876495
+      7          1           0        0.506163   -1.156239    0.876487
+      8          1           0       -1.012045   -1.156417   -0.000035
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5905268          20.0717660          20.0716846
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3841851843 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000481 Ang=   0.06 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287550076     A.U. after    8 cycles
+            NFock=  8  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000012284    0.000040454   -0.000010816
+      2        6          -0.000012284   -0.000040454   -0.000010816
+      3        1           0.000007773    0.000001350    0.000003601
+      4        1           0.000018250   -0.000015073   -0.000005591
+      5        1           0.000004293   -0.000005050    0.000012806
+      6        1          -0.000007773   -0.000001350    0.000003601
+      7        1          -0.000018250    0.000015073   -0.000005591
+      8        1          -0.000004293    0.000005050    0.000012806
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000040454 RMS     0.000015218
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000042782 RMS     0.000013297
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    25 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.38D-05 DEPred=-1.39D-05 R= 9.96D-01
+ TightC=F SS=  1.41D+00  RLast= 3.85D-02 DXNew= 2.1585D+00 1.1551D-01
+ Trust test= 9.96D-01 RLast= 3.85D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01681   0.05754   0.05755   0.06039   0.15110
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18704   0.21428
+     Eigenvalues ---    0.34467   0.41163   0.46556   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.82694398D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00378   -0.00378
+ Iteration  1 RMS(Cart)=  0.00008589 RMS(Int)=  0.00000002
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
+ Iteration  1 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000075
+ ClnCor:  largest displacement from symmetrization is 1.78D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88622   0.00004   0.00000   0.00009   0.00010   2.88632
+    R2        2.05149   0.00000  -0.00000   0.00000  -0.00000   2.05149
+    R3        2.05149  -0.00001  -0.00000  -0.00001  -0.00001   2.05148
+    R4        2.05146   0.00001   0.00000   0.00001   0.00001   2.05147
+    R5        2.05149   0.00000  -0.00000   0.00000  -0.00000   2.05149
+    R6        2.05149  -0.00001  -0.00000  -0.00001  -0.00001   2.05148
+    R7        2.05146   0.00001   0.00000   0.00001   0.00001   2.05147
+    A1        1.94089   0.00001  -0.00001   0.00007   0.00006   1.94095
+    A2        1.94080   0.00003   0.00001   0.00011   0.00012   1.94092
+    A3        1.94099  -0.00001  -0.00000  -0.00004  -0.00004   1.94095
+    A4        1.87939  -0.00001   0.00002  -0.00004  -0.00001   1.87938
+    A5        1.87935  -0.00000  -0.00002   0.00004   0.00001   1.87936
+    A6        1.87954  -0.00002  -0.00000  -0.00015  -0.00015   1.87939
+    A7        1.94089   0.00001  -0.00001   0.00007   0.00006   1.94095
+    A8        1.94080   0.00003   0.00001   0.00011   0.00012   1.94092
+    A9        1.94099  -0.00001  -0.00000  -0.00004  -0.00004   1.94095
+   A10        1.87939  -0.00001   0.00002  -0.00004  -0.00001   1.87938
+   A11        1.87935  -0.00000  -0.00002   0.00004   0.00001   1.87936
+   A12        1.87954  -0.00002  -0.00000  -0.00015  -0.00015   1.87939
+    D1        1.04720  -0.00000   0.00000   0.00000  -0.00000   1.04720
+    D2        3.14149   0.00000   0.00003   0.00007   0.00010   3.14159
+    D3       -1.04715  -0.00001   0.00003  -0.00007  -0.00004  -1.04719
+    D4        3.14149   0.00000   0.00003   0.00007   0.00010   3.14159
+    D5       -1.04741   0.00001   0.00006   0.00015   0.00021  -1.04721
+    D6        1.04713   0.00000   0.00006   0.00001   0.00007   1.04720
+    D7       -1.04715  -0.00001   0.00003  -0.00007  -0.00004  -1.04719
+    D8        1.04713   0.00000   0.00006   0.00001   0.00007   1.04720
+    D9       -3.14151  -0.00001   0.00006  -0.00013  -0.00007  -3.14158
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000043     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000222     0.001800     YES
+ RMS     Displacement     0.000086     0.001200     YES
+ Predicted change in Energy=-1.114424D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2046         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.1998         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.2103         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6811         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.6788         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6899         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2046         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.1998         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.2103         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6811         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.6788         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6899         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             60.0003         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            179.9939         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)            -59.9974         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            179.9939         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)            -60.0124         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)             59.9962         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)            -59.9974         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)             59.9962         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)           -179.9952         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01445138 RMS(Int)=  0.02533607
+ Iteration  2 RMS(Cart)=  0.00056976 RMS(Int)=  0.02533191
+ Iteration  3 RMS(Cart)=  0.00001226 RMS(Int)=  0.02533191
+ Iteration  4 RMS(Cart)=  0.00000039 RMS(Int)=  0.02533191
+ Iteration  1 RMS(Cart)=  0.00859886 RMS(Int)=  0.01493770
+ Iteration  2 RMS(Cart)=  0.00510039 RMS(Int)=  0.01664531
+ Iteration  3 RMS(Cart)=  0.00301697 RMS(Int)=  0.01895932
+ Iteration  4 RMS(Cart)=  0.00178146 RMS(Int)=  0.02062973
+ Iteration  5 RMS(Cart)=  0.00105078 RMS(Int)=  0.02169445
+ Iteration  6 RMS(Cart)=  0.00061939 RMS(Int)=  0.02234528
+ Iteration  7 RMS(Cart)=  0.00036497 RMS(Int)=  0.02273606
+ Iteration  8 RMS(Cart)=  0.00021500 RMS(Int)=  0.02296865
+ Iteration  9 RMS(Cart)=  0.00012664 RMS(Int)=  0.02310644
+ Iteration 10 RMS(Cart)=  0.00007459 RMS(Int)=  0.02318787
+ Iteration 11 RMS(Cart)=  0.00004393 RMS(Int)=  0.02323592
+ Iteration 12 RMS(Cart)=  0.00002587 RMS(Int)=  0.02326425
+ Iteration 13 RMS(Cart)=  0.00001524 RMS(Int)=  0.02328095
+ Iteration 14 RMS(Cart)=  0.00000897 RMS(Int)=  0.02329079
+ Iteration 15 RMS(Cart)=  0.00000528 RMS(Int)=  0.02329658
+ Iteration 16 RMS(Cart)=  0.00000311 RMS(Int)=  0.02329999
+ Iteration 17 RMS(Cart)=  0.00000183 RMS(Int)=  0.02330200
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02330318
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02330388
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013590   -0.013552   -0.015791
+      2          6           0       -1.513590    0.013552   -0.015791
+      3          1           0        0.417956    0.559718   -0.844628
+      4          1           0        0.383568    0.498358    0.867169
+      5          1           0        0.419705   -1.020283   -0.006750
+      6          1           0       -1.917956   -0.559718   -0.844628
+      7          1           0       -1.883568   -0.498358    0.867169
+      8          1           0       -1.919705    1.020283   -0.006750
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527421   0.000000
+     3  H    1.085873   2.171667   0.000000
+     4  H    1.085613   2.147991   1.713243   0.000000
+     5  H    1.085596   2.192379   1.788420   1.752515   0.000000
+     6  H    2.171667   1.085873   2.590293   3.057252   2.525632
+     7  H    2.147991   1.085613   3.057252   2.476559   2.518175
+     8  H    2.192379   1.085596   2.525632   2.518175   3.104311
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713243   0.000000
+     8  H    1.788420   1.752515   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763711   -0.007018
+      2          6           0       -0.000000   -0.763711   -0.007018
+      3          1           0       -0.580355    1.157840   -0.835855
+      4          1           0       -0.518394    1.124546    0.875942
+      5          1           0        0.999366    1.187625    0.002024
+      6          1           0        0.580355   -1.157840   -0.835855
+      7          1           0        0.518394   -1.124546    0.875942
+      8          1           0       -0.999366   -1.187625    0.002024
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6652393          20.1756223          19.9550293
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3832077219 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999960    0.000000   -0.000000   -0.008897 Ang=  -1.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271926161     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000261903    0.015392698    0.005017414
+      2        6          -0.000261903   -0.015392698    0.005017414
+      3        1           0.000563346   -0.006744019   -0.004595475
+      4        1           0.000855994   -0.002667756    0.003253604
+      5        1          -0.001539236    0.001244668   -0.003675543
+      6        1          -0.000563346    0.006744019   -0.004595475
+      7        1          -0.000855994    0.002667756    0.003253604
+      8        1           0.001539236   -0.001244668   -0.003675543
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.015392698 RMS     0.005514824
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007342004 RMS     0.002652571
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01673   0.05412   0.06031   0.06050   0.15117
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18735   0.21408
+     Eigenvalues ---    0.34477   0.41163   0.46556   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478331000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.23672564D-03 EMin= 1.67300911D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04762899 RMS(Int)=  0.00182387
+ Iteration  2 RMS(Cart)=  0.00178701 RMS(Int)=  0.00041277
+ Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00041277
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041277
+ Iteration  1 RMS(Cart)=  0.00000191 RMS(Int)=  0.00000328
+ Iteration  2 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000366
+ Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000417
+ ClnCor:  largest displacement from symmetrization is 3.83D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88641   0.00001   0.00000   0.00009   0.00009   2.88650
+    R2        2.05200   0.00016   0.00000  -0.00027  -0.00027   2.05173
+    R3        2.05151   0.00168   0.00000   0.00094   0.00094   2.05245
+    R4        2.05148  -0.00176   0.00000  -0.00089  -0.00089   2.05059
+    R5        2.05200   0.00016   0.00000  -0.00027  -0.00027   2.05173
+    R6        2.05151   0.00168   0.00000   0.00094   0.00094   2.05245
+    R7        2.05148  -0.00176   0.00000  -0.00089  -0.00089   2.05059
+    A1        1.94224   0.00114   0.00000   0.00259   0.00179   1.94403
+    A2        1.90962   0.00231   0.00000   0.02459   0.02434   1.93396
+    A3        1.97196  -0.00337   0.00000  -0.02536  -0.02567   1.94629
+    A4        1.81827   0.00291   0.00000   0.04564   0.04493   1.86320
+    A5        1.93546  -0.00267   0.00000  -0.04083  -0.04162   1.89384
+    A6        1.87865   0.00027   0.00000   0.00041   0.00063   1.87929
+    A7        1.94224   0.00114   0.00000   0.00259   0.00179   1.94403
+    A8        1.90962   0.00231   0.00000   0.02459   0.02434   1.93396
+    A9        1.97196  -0.00337   0.00000  -0.02536  -0.02567   1.94629
+   A10        1.81827   0.00291   0.00000   0.04564   0.04493   1.86320
+   A11        1.93546  -0.00267   0.00000  -0.04083  -0.04162   1.89384
+   A12        1.87865   0.00027   0.00000   0.00041   0.00063   1.87929
+    D1        1.22173  -0.00734   0.00000   0.00000   0.00001   1.22174
+    D2       -3.06162  -0.00180   0.00000   0.07133   0.07159  -2.99003
+    D3       -0.96898  -0.00204   0.00000   0.07237   0.07211  -0.89687
+    D4       -3.06162  -0.00180   0.00000   0.07133   0.07159  -2.99003
+    D5       -1.06177   0.00374   0.00000   0.14267   0.14317  -0.91861
+    D6        1.03086   0.00350   0.00000   0.14370   0.14369   1.17456
+    D7       -0.96898  -0.00204   0.00000   0.07237   0.07211  -0.89687
+    D8        1.03086   0.00350   0.00000   0.14370   0.14369   1.17456
+    D9        3.12350   0.00325   0.00000   0.14474   0.14422  -3.01547
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003186     0.000450     NO
+ RMS     Force            0.001562     0.000300     NO
+ Maximum Displacement     0.116109     0.001800     NO
+ RMS     Displacement     0.047736     0.001200     NO
+ Predicted change in Energy=-1.245459D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013731    0.002142   -0.004572
+      2          6           0       -1.513731   -0.002142   -0.004572
+      3          1           0        0.407994    0.583125   -0.832716
+      4          1           0        0.398287    0.453316    0.905480
+      5          1           0        0.414501   -1.004255   -0.068192
+      6          1           0       -1.907994   -0.583125   -0.832716
+      7          1           0       -1.898287   -0.453316    0.905480
+      8          1           0       -1.914501    1.004255   -0.068192
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527468   0.000000
+     3  H    1.085730   2.172875   0.000000
+     4  H    1.086110   2.165975   1.743064   0.000000
+     5  H    1.085126   2.174018   1.761907   1.752944   0.000000
+     6  H    2.172875   1.085730   2.593056   3.068300   2.481094
+     7  H    2.165975   1.086110   3.068300   2.469054   2.569155
+     8  H    2.174018   1.085126   2.481094   2.569155   3.075444
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743064   0.000000
+     8  H    1.761907   1.752944   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763734   -0.002032
+      2          6           0       -0.000000   -0.763734   -0.002032
+      3          1           0       -0.579876    1.159625   -0.830176
+      4          1           0       -0.450094    1.149553    0.908020
+      5          1           0        1.007516    1.161680   -0.065652
+      6          1           0        0.579876   -1.159625   -0.830176
+      7          1           0        0.450094   -1.149553    0.908020
+      8          1           0       -1.007516   -1.161680   -0.065652
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6188406          20.0920999          20.0345488
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3798999651 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999976   -0.000000    0.000000    0.006982 Ang=   0.80 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284388182     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000349529    0.003553959    0.001668625
+      2        6          -0.000349529   -0.003553959    0.001668625
+      3        1          -0.000095349   -0.002156615   -0.001449560
+      4        1          -0.000001542   -0.000458088    0.000237839
+      5        1           0.000055631    0.000169752   -0.000456904
+      6        1           0.000095349    0.002156615   -0.001449560
+      7        1           0.000001542    0.000458088    0.000237839
+      8        1          -0.000055631   -0.000169752   -0.000456904
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003553959 RMS     0.001378571
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002077346 RMS     0.000636743
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.25D-03 DEPred=-1.25D-03 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 3.37D-01 DXNew= 2.1585D+00 1.0096D+00
+ Trust test= 1.00D+00 RLast= 3.37D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01666   0.05675   0.05822   0.06050   0.15116
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18762   0.21474
+     Eigenvalues ---    0.34476   0.41164   0.46514   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478341000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.96472272D-06 EMin= 1.66613997D-02
+ Quartic linear search produced a step of  0.13111.
+ Iteration  1 RMS(Cart)=  0.00685068 RMS(Int)=  0.00006995
+ Iteration  2 RMS(Cart)=  0.00003525 RMS(Int)=  0.00006036
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006036
+ Iteration  1 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000200
+ Iteration  2 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000222
+ ClnCor:  largest displacement from symmetrization is 2.67D-11 for atom     7.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88650   0.00031   0.00001   0.00114   0.00115   2.88764
+    R2        2.05173  -0.00008  -0.00004  -0.00026  -0.00030   2.05143
+    R3        2.05245   0.00001   0.00012  -0.00052  -0.00039   2.05206
+    R4        2.05059  -0.00011  -0.00012   0.00019   0.00007   2.05066
+    R5        2.05173  -0.00008  -0.00004  -0.00026  -0.00030   2.05143
+    R6        2.05245   0.00001   0.00012  -0.00052  -0.00039   2.05206
+    R7        2.05059  -0.00011  -0.00012   0.00019   0.00007   2.05066
+    A1        1.94403  -0.00014   0.00024  -0.00178  -0.00166   1.94238
+    A2        1.93396   0.00041   0.00319  -0.00007   0.00309   1.93705
+    A3        1.94629  -0.00026  -0.00337   0.00181  -0.00160   1.94468
+    A4        1.86320   0.00088   0.00589   0.00111   0.00690   1.87010
+    A5        1.89384  -0.00081  -0.00546  -0.00085  -0.00643   1.88741
+    A6        1.87929  -0.00006   0.00008  -0.00023  -0.00012   1.87917
+    A7        1.94403  -0.00014   0.00024  -0.00178  -0.00166   1.94238
+    A8        1.93396   0.00041   0.00319  -0.00007   0.00309   1.93705
+    A9        1.94629  -0.00026  -0.00337   0.00181  -0.00160   1.94468
+   A10        1.86320   0.00088   0.00589   0.00111   0.00690   1.87010
+   A11        1.89384  -0.00081  -0.00546  -0.00085  -0.00643   1.88741
+   A12        1.87929  -0.00006   0.00008  -0.00023  -0.00012   1.87917
+    D1        1.22174  -0.00208   0.00000   0.00000   0.00000   1.22174
+    D2       -2.99003  -0.00079   0.00939   0.00020   0.00962  -2.98041
+    D3       -0.89687  -0.00076   0.00945   0.00106   0.01048  -0.88639
+    D4       -2.99003  -0.00079   0.00939   0.00020   0.00962  -2.98041
+    D5       -0.91861   0.00050   0.01877   0.00039   0.01923  -0.89937
+    D6        1.17456   0.00052   0.01884   0.00126   0.02010   1.19465
+    D7       -0.89687  -0.00076   0.00945   0.00106   0.01048  -0.88639
+    D8        1.17456   0.00052   0.01884   0.00126   0.02010   1.19465
+    D9       -3.01547   0.00055   0.01891   0.00213   0.02096  -2.99451
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000346     0.000450     YES
+ RMS     Force            0.000177     0.000300     YES
+ Maximum Displacement     0.016265     0.001800     NO
+ RMS     Displacement     0.006853     0.001200     NO
+ Predicted change in Energy=-1.887662D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014028    0.003680   -0.002576
+      2          6           0       -1.514028   -0.003680   -0.002576
+      3          1           0        0.405386    0.585739   -0.831136
+      4          1           0        0.400781    0.446265    0.910510
+      5          1           0        0.415219   -1.001864   -0.076799
+      6          1           0       -1.905386   -0.585739   -0.831136
+      7          1           0       -1.900781   -0.446265    0.910510
+      8          1           0       -1.915219    1.001864   -0.076799
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528075   0.000000
+     3  H    1.085571   2.172114   0.000000
+     4  H    1.085903   2.168565   1.747228   0.000000
+     5  H    1.085164   2.173448   1.757727   1.752731   0.000000
+     6  H    2.172114   1.085571   2.590759   3.068676   2.475357
+     7  H    2.168565   1.085903   3.068676   2.468562   2.578241
+     8  H    2.173448   1.085164   2.475357   2.578241   3.073412
+                    6          7          8
+     6  H    0.000000
+     7  H    1.747228   0.000000
+     8  H    1.757727   1.752731   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764037   -0.001145
+      2          6           0       -0.000000   -0.764037   -0.001145
+      3          1           0       -0.580167    1.158194   -0.829705
+      4          1           0       -0.440717    1.152917    0.911941
+      5          1           0        1.007465    1.160379   -0.075368
+      6          1           0        0.580167   -1.158194   -0.829705
+      7          1           0        0.440717   -1.152917    0.911941
+      8          1           0       -1.007465   -1.160379   -0.075368
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6293165          20.0686183          20.0364501
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748813862 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000683 Ang=   0.08 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284577870     A.U. after    8 cycles
+            NFock=  8  Conv=0.44D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000010673    0.002218169    0.001016840
+      2        6          -0.000010673   -0.002218169    0.001016840
+      3        1           0.000013452   -0.001427436   -0.001004420
+      4        1           0.000009645   -0.000022890   -0.000024974
+      5        1           0.000010959   -0.000015378    0.000012554
+      6        1          -0.000013452    0.001427436   -0.001004420
+      7        1          -0.000009645    0.000022890   -0.000024974
+      8        1          -0.000010959    0.000015378    0.000012554
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002218169 RMS     0.000866156
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001373253 RMS     0.000405467
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    26 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.90D-05 DEPred=-1.89D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 4.72D-02 DXNew= 2.1585D+00 1.4169D-01
+ Trust test= 1.00D+00 RLast= 4.72D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01659   0.05707   0.05792   0.06044   0.15123
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18754   0.21498
+     Eigenvalues ---    0.34397   0.41168   0.46559   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.60921186D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    1.00231   -0.00231
+ Iteration  1 RMS(Cart)=  0.00008702 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000058
+ ClnCor:  largest displacement from symmetrization is 2.92D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88764   0.00005   0.00000   0.00012   0.00012   2.88776
+    R2        2.05143   0.00001  -0.00000   0.00001   0.00001   2.05144
+    R3        2.05206  -0.00003  -0.00000  -0.00006  -0.00006   2.05200
+    R4        2.05066   0.00002   0.00000   0.00004   0.00004   2.05070
+    R5        2.05143   0.00001  -0.00000   0.00001   0.00001   2.05144
+    R6        2.05206  -0.00003  -0.00000  -0.00006  -0.00006   2.05200
+    R7        2.05066   0.00002   0.00000   0.00004   0.00004   2.05070
+    A1        1.94238   0.00000  -0.00000   0.00003   0.00003   1.94240
+    A2        1.93705   0.00027   0.00001   0.00010   0.00011   1.93716
+    A3        1.94468  -0.00025  -0.00000  -0.00001  -0.00001   1.94467
+    A4        1.87010   0.00046   0.00002  -0.00002  -0.00000   1.87009
+    A5        1.88741  -0.00046  -0.00001   0.00003   0.00002   1.88743
+    A6        1.87917  -0.00002  -0.00000  -0.00015  -0.00015   1.87902
+    A7        1.94238   0.00000  -0.00000   0.00003   0.00003   1.94240
+    A8        1.93705   0.00027   0.00001   0.00010   0.00011   1.93716
+    A9        1.94468  -0.00025  -0.00000  -0.00001  -0.00001   1.94467
+   A10        1.87010   0.00046   0.00002  -0.00002  -0.00000   1.87009
+   A11        1.88741  -0.00046  -0.00001   0.00003   0.00002   1.88743
+   A12        1.87917  -0.00002  -0.00000  -0.00015  -0.00015   1.87902
+    D1        1.22174  -0.00137   0.00000   0.00000  -0.00000   1.22173
+    D2       -2.98041  -0.00062   0.00002   0.00006   0.00008  -2.98033
+    D3       -0.88639  -0.00062   0.00002  -0.00006  -0.00004  -0.88643
+    D4       -2.98041  -0.00062   0.00002   0.00006   0.00008  -2.98033
+    D5       -0.89937   0.00013   0.00004   0.00013   0.00017  -0.89920
+    D6        1.19465   0.00013   0.00005   0.00000   0.00005   1.19470
+    D7       -0.88639  -0.00062   0.00002  -0.00006  -0.00004  -0.88643
+    D8        1.19465   0.00013   0.00005   0.00000   0.00005   1.19470
+    D9       -2.99451   0.00013   0.00005  -0.00012  -0.00007  -2.99458
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000048     0.000450     YES
+ RMS     Force            0.000016     0.000300     YES
+ Maximum Displacement     0.000221     0.001800     YES
+ RMS     Displacement     0.000087     0.001200     YES
+ Predicted change in Energy=-2.076024D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0859         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0852         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0859         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0852         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2899         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9846         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.4222         -DE/DX =   -0.0002              !
+ ! A4    A(3,1,4)              107.1486         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              108.1407         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.6685         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2899         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9846         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.4222         -DE/DX =   -0.0002              !
+ ! A10   A(6,2,7)              107.1486         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              108.1407         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.6685         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             70.0003         -DE/DX =   -0.0014              !
+ ! D2    D(3,1,2,7)           -170.7649         -DE/DX =   -0.0006              !
+ ! D3    D(3,1,2,8)            -50.7863         -DE/DX =   -0.0006              !
+ ! D4    D(4,1,2,6)           -170.7649         -DE/DX =   -0.0006              !
+ ! D5    D(4,1,2,7)            -51.5302         -DE/DX =    0.0001              !
+ ! D6    D(4,1,2,8)             68.4485         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)            -50.7863         -DE/DX =   -0.0006              !
+ ! D8    D(5,1,2,7)             68.4485         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)           -171.5729         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01474005 RMS(Int)=  0.02532869
+ Iteration  2 RMS(Cart)=  0.00055115 RMS(Int)=  0.02532457
+ Iteration  3 RMS(Cart)=  0.00001244 RMS(Int)=  0.02532457
+ Iteration  4 RMS(Cart)=  0.00000037 RMS(Int)=  0.02532457
+ Iteration  1 RMS(Cart)=  0.00876781 RMS(Int)=  0.01492279
+ Iteration  2 RMS(Cart)=  0.00519707 RMS(Int)=  0.01662885
+ Iteration  3 RMS(Cart)=  0.00307158 RMS(Int)=  0.01893908
+ Iteration  4 RMS(Cart)=  0.00181207 RMS(Int)=  0.02060517
+ Iteration  5 RMS(Cart)=  0.00106784 RMS(Int)=  0.02166609
+ Iteration  6 RMS(Cart)=  0.00062886 RMS(Int)=  0.02231398
+ Iteration  7 RMS(Cart)=  0.00037019 RMS(Int)=  0.02270261
+ Iteration  8 RMS(Cart)=  0.00021787 RMS(Int)=  0.02293369
+ Iteration  9 RMS(Cart)=  0.00012821 RMS(Int)=  0.02307046
+ Iteration 10 RMS(Cart)=  0.00007544 RMS(Int)=  0.02315121
+ Iteration 11 RMS(Cart)=  0.00004439 RMS(Int)=  0.02319881
+ Iteration 12 RMS(Cart)=  0.00002611 RMS(Int)=  0.02322685
+ Iteration 13 RMS(Cart)=  0.00001536 RMS(Int)=  0.02324336
+ Iteration 14 RMS(Cart)=  0.00000904 RMS(Int)=  0.02325307
+ Iteration 15 RMS(Cart)=  0.00000532 RMS(Int)=  0.02325879
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.02326215
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02326413
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02326530
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02326598
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013940   -0.015138   -0.020471
+      2          6           0       -1.513940    0.015138   -0.020471
+      3          1           0        0.422663    0.626814   -0.795023
+      4          1           0        0.379860    0.429934    0.899949
+      5          1           0        0.421532   -1.018837   -0.084454
+      6          1           0       -1.922663   -0.626814   -0.795023
+      7          1           0       -1.879860   -0.429934    0.899949
+      8          1           0       -1.921532    1.018837   -0.084454
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528179   0.000000
+     3  H    1.085858   2.173593   0.000000
+     4  H    1.085891   2.146091   1.706905   0.000000
+     5  H    1.085190   2.195278   1.792506   1.752062   0.000000
+     6  H    2.173593   1.085858   2.659349   3.048157   2.480694
+     7  H    2.146091   1.085891   3.048157   2.417790   2.571431
+     8  H    2.195278   1.085190   2.480694   2.571431   3.105167
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706905   0.000000
+     8  H    1.792506   1.752062   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764090   -0.009098
+      2          6           0       -0.000000   -0.764090   -0.009098
+      3          1           0       -0.649923    1.160015   -0.783650
+      4          1           0       -0.452234    1.121120    0.911322
+      5          1           0        0.995427    1.191487   -0.073081
+      6          1           0        0.649923   -1.160015   -0.783650
+      7          1           0        0.452234   -1.121120    0.911322
+      8          1           0       -0.995427   -1.191487   -0.073081
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7250553          20.1790681          19.9123283
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748503831 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999965    0.000000    0.000000   -0.008369 Ang=  -0.96 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2263189235     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000477370    0.016788653    0.006791041
+      2        6          -0.000477370   -0.016788653    0.006791041
+      3        1           0.000629524   -0.007679419   -0.006240075
+      4        1           0.000840777   -0.002962115    0.003039287
+      5        1          -0.001449042    0.001495322   -0.003590253
+      6        1          -0.000629524    0.007679419   -0.006240075
+      7        1          -0.000840777    0.002962115    0.003039287
+      8        1           0.001449042   -0.001495322   -0.003590253
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016788653 RMS     0.006207906
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008692108 RMS     0.002986610
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01652   0.05358   0.06035   0.06081   0.15120
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18786   0.21475
+     Eigenvalues ---    0.34398   0.41168   0.46558   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478361000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.27168761D-03 EMin= 1.65166682D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.04851430 RMS(Int)=  0.00189153
+ Iteration  2 RMS(Cart)=  0.00184575 RMS(Int)=  0.00041929
+ Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00041928
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041928
+ Iteration  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000031
+ ClnCor:  largest displacement from symmetrization is 4.38D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88784   0.00035   0.00000   0.00269   0.00269   2.89053
+    R2        2.05197   0.00015   0.00000  -0.00042  -0.00042   2.05156
+    R3        2.05204   0.00165   0.00000   0.00041   0.00041   2.05245
+    R4        2.05071  -0.00172   0.00000  -0.00083  -0.00083   2.04988
+    R5        2.05197   0.00015   0.00000  -0.00042  -0.00042   2.05156
+    R6        2.05204   0.00165   0.00000   0.00041   0.00041   2.05245
+    R7        2.05071  -0.00172   0.00000  -0.00083  -0.00083   2.04988
+    A1        1.94402   0.00125   0.00000   0.00306   0.00225   1.94627
+    A2        1.90582   0.00254   0.00000   0.02560   0.02534   1.93116
+    A3        1.97561  -0.00354   0.00000  -0.02427  -0.02458   1.95102
+    A4        1.80849   0.00340   0.00000   0.04582   0.04508   1.85357
+    A5        1.94267  -0.00314   0.00000  -0.04189  -0.04267   1.90000
+    A6        1.87811   0.00024   0.00000  -0.00039  -0.00017   1.87794
+    A7        1.94402   0.00125   0.00000   0.00306   0.00225   1.94627
+    A8        1.90582   0.00254   0.00000   0.02560   0.02534   1.93116
+    A9        1.97561  -0.00354   0.00000  -0.02427  -0.02458   1.95102
+   A10        1.80849   0.00340   0.00000   0.04582   0.04508   1.85357
+   A11        1.94267  -0.00314   0.00000  -0.04189  -0.04267   1.90000
+   A12        1.87811   0.00024   0.00000  -0.00039  -0.00017   1.87794
+    D1        1.39626  -0.00869   0.00000   0.00000   0.00001   1.39626
+    D2       -2.90015  -0.00241   0.00000   0.07196   0.07222  -2.82793
+    D3       -0.80848  -0.00264   0.00000   0.07352   0.07326  -0.73522
+    D4       -2.90015  -0.00241   0.00000   0.07196   0.07222  -2.82793
+    D5       -0.91338   0.00387   0.00000   0.14392   0.14443  -0.76895
+    D6        1.17829   0.00364   0.00000   0.14548   0.14547   1.32377
+    D7       -0.80848  -0.00264   0.00000   0.07352   0.07326  -0.73522
+    D8        1.17829   0.00364   0.00000   0.14548   0.14547   1.32377
+    D9       -3.01322   0.00342   0.00000   0.14704   0.14651  -2.86670
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003231     0.000450     NO
+ RMS     Force            0.001566     0.000300     NO
+ Maximum Displacement     0.115583     0.001800     NO
+ RMS     Displacement     0.048637     0.001200     NO
+ Predicted change in Energy=-1.268241D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014801   -0.000211   -0.007608
+      2          6           0       -1.514801    0.000211   -0.007608
+      3          1           0        0.413099    0.648899   -0.781317
+      4          1           0        0.397880    0.380887    0.934543
+      5          1           0        0.417111   -0.998100   -0.145618
+      6          1           0       -1.913099   -0.648899   -0.781317
+      7          1           0       -1.897880   -0.380887    0.934543
+      8          1           0       -1.917111    0.998100   -0.145618
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.529603   0.000000
+     3  H    1.085639   2.176286   0.000000
+     4  H    1.086110   2.165851   1.736733   0.000000
+     5  H    1.084750   2.178981   1.765428   1.751777   0.000000
+     6  H    2.176286   1.085639   2.663733   3.057002   2.440478
+     7  H    2.165851   1.086110   3.057002   2.418845   2.628095
+     8  H    2.178981   1.084750   2.440478   2.628095   3.071385
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736733   0.000000
+     8  H    1.765428   1.751777   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.764801   -0.003381
+      2          6           0       -0.000000   -0.764801   -0.003381
+      3          1           0       -0.649220    1.162919   -0.777091
+      4          1           0       -0.381204    1.147775    0.938770
+      5          1           0        0.997778    1.167387   -0.141391
+      6          1           0        0.649220   -1.162919   -0.777091
+      7          1           0        0.381204   -1.147775    0.938770
+      8          1           0       -0.997778   -1.167387   -0.141391
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7356571          20.0542627          19.9632133
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3537636772 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999978   -0.000000   -0.000000    0.006643 Ang=   0.76 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276051703     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000326889    0.005225995    0.002803898
+      2        6          -0.000326889   -0.005225995    0.002803898
+      3        1          -0.000117983   -0.003207641   -0.002621202
+      4        1           0.000027319   -0.000508670    0.000328072
+      5        1          -0.000018817    0.000231689   -0.000510769
+      6        1           0.000117983    0.003207641   -0.002621202
+      7        1          -0.000027319    0.000508670    0.000328072
+      8        1           0.000018817   -0.000231689   -0.000510769
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005225995 RMS     0.002104268
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003318170 RMS     0.000996572
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.29D-03 DEPred=-1.27D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 3.41D-01 DXNew= 2.1585D+00 1.0219D+00
+ Trust test= 1.01D+00 RLast= 3.41D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01616   0.05618   0.05847   0.06044   0.15126
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18800   0.21524
+     Eigenvalues ---    0.34392   0.41169   0.46476   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478391000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.51283422D-06 EMin= 1.61627678D-02
+ Quartic linear search produced a step of  0.16019.
+ Iteration  1 RMS(Cart)=  0.00834642 RMS(Int)=  0.00009339
+ Iteration  2 RMS(Cart)=  0.00005254 RMS(Int)=  0.00007706
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007706
+ Iteration  1 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000145
+ ClnCor:  largest displacement from symmetrization is 1.03D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89053   0.00022   0.00043   0.00079   0.00122   2.89175
+    R2        2.05156  -0.00009  -0.00007  -0.00029  -0.00035   2.05120
+    R3        2.05245   0.00012   0.00007  -0.00034  -0.00027   2.05218
+    R4        2.04988  -0.00016  -0.00013   0.00017   0.00004   2.04992
+    R5        2.05156  -0.00009  -0.00007  -0.00029  -0.00035   2.05120
+    R6        2.05245   0.00012   0.00007  -0.00034  -0.00027   2.05218
+    R7        2.04988  -0.00016  -0.00013   0.00017   0.00004   2.04992
+    A1        1.94627  -0.00015   0.00036  -0.00202  -0.00181   1.94446
+    A2        1.93116   0.00065   0.00406  -0.00011   0.00390   1.93506
+    A3        1.95102  -0.00057  -0.00394   0.00156  -0.00244   1.94859
+    A4        1.85357   0.00134   0.00722   0.00118   0.00827   1.86184
+    A5        1.90000  -0.00117  -0.00684  -0.00054  -0.00752   1.89248
+    A6        1.87794  -0.00002  -0.00003  -0.00005  -0.00003   1.87791
+    A7        1.94627  -0.00015   0.00036  -0.00202  -0.00181   1.94446
+    A8        1.93116   0.00065   0.00406  -0.00011   0.00390   1.93506
+    A9        1.95102  -0.00057  -0.00394   0.00156  -0.00244   1.94859
+   A10        1.85357   0.00134   0.00722   0.00118   0.00827   1.86184
+   A11        1.90000  -0.00117  -0.00684  -0.00054  -0.00752   1.89248
+   A12        1.87794  -0.00002  -0.00003  -0.00005  -0.00003   1.87791
+    D1        1.39626  -0.00332   0.00000   0.00000   0.00000   1.39627
+    D2       -2.82793  -0.00132   0.01157   0.00012   0.01174  -2.81620
+    D3       -0.73522  -0.00129   0.01174   0.00103   0.01272  -0.72250
+    D4       -2.82793  -0.00132   0.01157   0.00012   0.01174  -2.81620
+    D5       -0.76895   0.00067   0.02314   0.00025   0.02347  -0.74547
+    D6        1.32377   0.00070   0.02330   0.00115   0.02445   1.34822
+    D7       -0.73522  -0.00129   0.01174   0.00103   0.01272  -0.72250
+    D8        1.32377   0.00070   0.02330   0.00115   0.02445   1.34822
+    D9       -2.86670   0.00073   0.02347   0.00206   0.02543  -2.84127
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000395     0.000450     YES
+ RMS     Force            0.000195     0.000300     YES
+ Maximum Displacement     0.019342     0.001800     NO
+ RMS     Displacement     0.008351     0.001200     NO
+ Predicted change in Energy=-2.619683D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015122    0.001613   -0.005019
+      2          6           0       -1.515122   -0.001613   -0.005019
+      3          1           0        0.409975    0.652018   -0.779144
+      4          1           0        0.401231    0.371951    0.940016
+      5          1           0        0.417358   -0.994470   -0.155853
+      6          1           0       -1.909975   -0.652018   -0.779144
+      7          1           0       -1.901231   -0.371951    0.940016
+      8          1           0       -1.917358    0.994470   -0.155853
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530248   0.000000
+     3  H    1.085451   2.175431   0.000000
+     4  H    1.085966   2.169113   1.741845   0.000000
+     5  H    1.084769   2.177842   1.760530   1.751655   0.000000
+     6  H    2.175431   1.085451   2.661329   3.057072   2.433565
+     7  H    2.169113   1.085966   3.057072   2.419652   2.638998
+     8  H    2.177842   1.084769   2.433565   2.638998   3.067047
+                    6          7          8
+     6  H    0.000000
+     7  H    1.741845   0.000000
+     8  H    1.760530   1.751655   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765124   -0.002231
+      2          6           0       -0.000000   -0.765124   -0.002231
+      3          1           0       -0.649571    1.161346   -0.776355
+      4          1           0       -0.369523    1.152012    0.942805
+      5          1           0        0.996928    1.165259   -0.153065
+      6          1           0        0.649571   -1.161346   -0.776355
+      7          1           0        0.369523   -1.152012    0.942805
+      8          1           0       -0.996928   -1.165259   -0.153065
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7393101          20.0273813          19.9679926
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3482858961 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000809 Ang=   0.09 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276316437     A.U. after    8 cycles
+            NFock=  8  Conv=0.57D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000019406    0.003655376    0.001988959
+      2        6          -0.000019406   -0.003655376    0.001988959
+      3        1           0.000008840   -0.002378917   -0.001994333
+      4        1           0.000014223   -0.000016591   -0.000012192
+      5        1           0.000005498   -0.000010801    0.000017566
+      6        1          -0.000008840    0.002378917   -0.001994333
+      7        1          -0.000014223    0.000016591   -0.000012192
+      8        1          -0.000005498    0.000010801    0.000017566
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003655376 RMS     0.001498774
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002439946 RMS     0.000719547
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    27 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.65D-05 DEPred=-2.62D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 5.74D-02 DXNew= 2.1585D+00 1.7217D-01
+ Trust test= 1.01D+00 RLast= 5.74D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01599   0.05659   0.05811   0.06038   0.15136
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18799   0.21532
+     Eigenvalues ---    0.34360   0.41171   0.46502   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478401000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.48168294D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99840    0.00160
+ Iteration  1 RMS(Cart)=  0.00008457 RMS(Int)=  0.00000036
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000036
+ Iteration  1 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000064
+ ClnCor:  largest displacement from symmetrization is 2.52D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89175   0.00005  -0.00000   0.00013   0.00013   2.89188
+    R2        2.05120   0.00000   0.00000  -0.00000  -0.00000   2.05120
+    R3        2.05218  -0.00001   0.00000  -0.00003  -0.00003   2.05215
+    R4        2.04992   0.00001  -0.00000   0.00002   0.00002   2.04993
+    R5        2.05120   0.00000   0.00000  -0.00000  -0.00000   2.05120
+    R6        2.05218  -0.00001   0.00000  -0.00003  -0.00003   2.05215
+    R7        2.04992   0.00001  -0.00000   0.00002   0.00002   2.04993
+    A1        1.94446  -0.00000   0.00000   0.00004   0.00004   1.94451
+    A2        1.93506   0.00046  -0.00001   0.00009   0.00008   1.93514
+    A3        1.94859  -0.00044   0.00000  -0.00003  -0.00003   1.94856
+    A4        1.86184   0.00082  -0.00001   0.00000  -0.00001   1.86183
+    A5        1.89248  -0.00080   0.00001   0.00006   0.00007   1.89255
+    A6        1.87791  -0.00001   0.00000  -0.00017  -0.00017   1.87774
+    A7        1.94446  -0.00000   0.00000   0.00004   0.00004   1.94451
+    A8        1.93506   0.00046  -0.00001   0.00009   0.00008   1.93514
+    A9        1.94859  -0.00044   0.00000  -0.00003  -0.00003   1.94856
+   A10        1.86184   0.00082  -0.00001   0.00000  -0.00001   1.86183
+   A11        1.89248  -0.00080   0.00001   0.00006   0.00007   1.89255
+   A12        1.87791  -0.00001   0.00000  -0.00017  -0.00017   1.87774
+    D1        1.39627  -0.00244  -0.00000   0.00000  -0.00000   1.39627
+    D2       -2.81620  -0.00111  -0.00002   0.00009   0.00007  -2.81613
+    D3       -0.72250  -0.00110  -0.00002  -0.00009  -0.00011  -0.72261
+    D4       -2.81620  -0.00111  -0.00002   0.00009   0.00007  -2.81613
+    D5       -0.74547   0.00023  -0.00004   0.00018   0.00014  -0.74533
+    D6        1.34822   0.00023  -0.00004   0.00000  -0.00003   1.34818
+    D7       -0.72250  -0.00110  -0.00002  -0.00009  -0.00011  -0.72261
+    D8        1.34822   0.00023  -0.00004   0.00000  -0.00003   1.34818
+    D9       -2.84127   0.00023  -0.00004  -0.00017  -0.00021  -2.84148
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000051     0.000450     YES
+ RMS     Force            0.000014     0.000300     YES
+ Maximum Displacement     0.000187     0.001800     YES
+ RMS     Displacement     0.000085     0.001200     YES
+ Predicted change in Energy=-3.209818D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5302         -DE/DX =    0.0001              !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0848         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.086          -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0848         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.4094         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.8708         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.6457         -DE/DX =   -0.0004              !
+ ! A4    A(3,1,4)              106.6756         -DE/DX =    0.0008              !
+ ! A5    A(3,1,5)              108.431          -DE/DX =   -0.0008              !
+ ! A6    A(4,1,5)              107.5962         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4094         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.8708         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.6457         -DE/DX =   -0.0004              !
+ ! A10   A(6,2,7)              106.6756         -DE/DX =    0.0008              !
+ ! A11   A(6,2,8)              108.431          -DE/DX =   -0.0008              !
+ ! A12   A(7,2,8)              107.5962         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             80.0003         -DE/DX =   -0.0024              !
+ ! D2    D(3,1,2,7)           -161.3561         -DE/DX =   -0.0011              !
+ ! D3    D(3,1,2,8)            -41.3963         -DE/DX =   -0.0011              !
+ ! D4    D(4,1,2,6)           -161.3561         -DE/DX =   -0.0011              !
+ ! D5    D(4,1,2,7)            -42.7125         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)             77.2473         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)            -41.3963         -DE/DX =   -0.0011              !
+ ! D8    D(5,1,2,7)             77.2473         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)           -162.793          -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01504278 RMS(Int)=  0.02531617
+ Iteration  2 RMS(Cart)=  0.00053086 RMS(Int)=  0.02531211
+ Iteration  3 RMS(Cart)=  0.00001253 RMS(Int)=  0.02531211
+ Iteration  4 RMS(Cart)=  0.00000035 RMS(Int)=  0.02531211
+ Iteration  1 RMS(Cart)=  0.00893780 RMS(Int)=  0.01489963
+ Iteration  2 RMS(Cart)=  0.00529108 RMS(Int)=  0.01660354
+ Iteration  3 RMS(Cart)=  0.00312308 RMS(Int)=  0.01890813
+ Iteration  4 RMS(Cart)=  0.00184007 RMS(Int)=  0.02056791
+ Iteration  5 RMS(Cart)=  0.00108295 RMS(Int)=  0.02162342
+ Iteration  6 RMS(Cart)=  0.00063695 RMS(Int)=  0.02226717
+ Iteration  7 RMS(Cart)=  0.00037448 RMS(Int)=  0.02265282
+ Iteration  8 RMS(Cart)=  0.00022012 RMS(Int)=  0.02288184
+ Iteration  9 RMS(Cart)=  0.00012937 RMS(Int)=  0.02301722
+ Iteration 10 RMS(Cart)=  0.00007603 RMS(Int)=  0.02309704
+ Iteration 11 RMS(Cart)=  0.00004468 RMS(Int)=  0.02314404
+ Iteration 12 RMS(Cart)=  0.00002625 RMS(Int)=  0.02317168
+ Iteration 13 RMS(Cart)=  0.00001543 RMS(Int)=  0.02318794
+ Iteration 14 RMS(Cart)=  0.00000906 RMS(Int)=  0.02319750
+ Iteration 15 RMS(Cart)=  0.00000533 RMS(Int)=  0.02320311
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.02320641
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02320835
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02320949
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02321016
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015012   -0.015875   -0.024905
+      2          6           0       -1.515012    0.015875   -0.024905
+      3          1           0        0.427993    0.689929   -0.739128
+      4          1           0        0.377781    0.357018    0.928351
+      5          1           0        0.425510   -1.010268   -0.164318
+      6          1           0       -1.927993   -0.689929   -0.739128
+      7          1           0       -1.877781   -0.357018    0.928351
+      8          1           0       -1.925510    1.010268   -0.164318
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530352   0.000000
+     3  H    1.085738   2.177092   0.000000
+     4  H    1.085978   2.146565   1.701129   0.000000
+     5  H    1.084786   2.199552   1.794737   1.750907   0.000000
+     6  H    2.177092   1.085738   2.730326   3.032026   2.443768
+     7  H    2.146565   1.085978   3.032026   2.365884   2.631693
+     8  H    2.199552   1.084786   2.443768   2.631693   3.099977
+                    6          7          8
+     6  H    0.000000
+     7  H    1.701129   0.000000
+     8  H    1.794737   1.750907   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765176   -0.011069
+      2          6           0       -0.000000   -0.765176   -0.011069
+      3          1           0       -0.714220    1.163426   -0.725292
+      4          1           0       -0.380339    1.120131    0.942188
+      5          1           0        0.985662    1.196217   -0.150482
+      6          1           0        0.714220   -1.163426   -0.725292
+      7          1           0        0.380339   -1.120131    0.942188
+      8          1           0       -0.985662   -1.196217   -0.150482
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8506150          20.1406981          19.8409546
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3490874117 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.23D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999970    0.000000   -0.000000   -0.007769 Ang=  -0.89 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2250512469     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000627087    0.017272891    0.008536196
+      2        6          -0.000627087   -0.017272891    0.008536196
+      3        1           0.000643973   -0.008052880   -0.007791423
+      4        1           0.000838680   -0.003273929    0.002784083
+      5        1          -0.001345530    0.001750440   -0.003528856
+      6        1          -0.000643973    0.008052880   -0.007791423
+      7        1          -0.000838680    0.003273929    0.002784083
+      8        1           0.001345530   -0.001750440   -0.003528856
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017272891 RMS     0.006671350
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009722461 RMS     0.003249557
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01591   0.05306   0.06028   0.06096   0.15126
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18830   0.21505
+     Eigenvalues ---    0.34354   0.41171   0.46502   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478401000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.39639646D-03 EMin= 1.59144950D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05095212 RMS(Int)=  0.00208094
+ Iteration  2 RMS(Cart)=  0.00202059 RMS(Int)=  0.00045218
+ Iteration  3 RMS(Cart)=  0.00000284 RMS(Int)=  0.00045218
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045218
+ Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000038
+ ClnCor:  largest displacement from symmetrization is 8.33D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89195   0.00060   0.00000   0.00488   0.00488   2.89683
+    R2        2.05175   0.00014   0.00000  -0.00069  -0.00069   2.05106
+    R3        2.05220   0.00160   0.00000   0.00027   0.00027   2.05247
+    R4        2.04995  -0.00166   0.00000  -0.00091  -0.00091   2.04904
+    R5        2.05175   0.00014   0.00000  -0.00069  -0.00069   2.05106
+    R6        2.05220   0.00160   0.00000   0.00027   0.00027   2.05247
+    R7        2.04995  -0.00166   0.00000  -0.00091  -0.00091   2.04904
+    A1        1.94636   0.00125   0.00000   0.00308   0.00220   1.94856
+    A2        1.90377   0.00275   0.00000   0.02737   0.02709   1.93086
+    A3        1.97942  -0.00361   0.00000  -0.02395  -0.02430   1.95512
+    A4        1.79995   0.00379   0.00000   0.04746   0.04666   1.84661
+    A5        1.94703  -0.00349   0.00000  -0.04393  -0.04478   1.90225
+    A6        1.87670   0.00019   0.00000  -0.00109  -0.00085   1.87586
+    A7        1.94636   0.00125   0.00000   0.00308   0.00220   1.94856
+    A8        1.90377   0.00275   0.00000   0.02737   0.02709   1.93086
+    A9        1.97942  -0.00361   0.00000  -0.02395  -0.02430   1.95512
+   A10        1.79995   0.00379   0.00000   0.04746   0.04666   1.84661
+   A11        1.94703  -0.00349   0.00000  -0.04393  -0.04478   1.90225
+   A12        1.87670   0.00019   0.00000  -0.00109  -0.00085   1.87586
+    D1        1.57079  -0.00972   0.00000   0.00000   0.00000   1.57079
+    D2       -2.73583  -0.00288   0.00000   0.07471   0.07499  -2.66084
+    D3       -0.64489  -0.00306   0.00000   0.07693   0.07665  -0.56824
+    D4       -2.73583  -0.00288   0.00000   0.07471   0.07499  -2.66084
+    D5       -0.75927   0.00396   0.00000   0.14943   0.14998  -0.60929
+    D6        1.33167   0.00378   0.00000   0.15164   0.15164   1.48331
+    D7       -0.64489  -0.00306   0.00000   0.07693   0.07665  -0.56824
+    D8        1.33167   0.00378   0.00000   0.15164   0.15164   1.48331
+    D9       -2.86058   0.00360   0.00000   0.15386   0.15330  -2.70727
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003267     0.000450     NO
+ RMS     Force            0.001569     0.000300     NO
+ Maximum Displacement     0.117529     0.001800     NO
+ RMS     Displacement     0.051092     0.001200     NO
+ Predicted change in Energy=-1.349802D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016466   -0.001519   -0.009932
+      2          6           0       -1.516466    0.001519   -0.009932
+      3          1           0        0.418212    0.711048   -0.723295
+      4          1           0        0.399742    0.302617    0.959739
+      5          1           0        0.421063   -0.983918   -0.226512
+      6          1           0       -1.918212   -0.711048   -0.723295
+      7          1           0       -1.899742   -0.302617    0.959739
+      8          1           0       -1.921063    0.983918   -0.226512
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.532934   0.000000
+     3  H    1.085375   2.180664   0.000000
+     4  H    1.086123   2.168588   1.731982   0.000000
+     5  H    1.084303   2.184493   1.766270   1.750091   0.000000
+     6  H    2.180664   1.085375   2.735184   3.038591   2.406961
+     7  H    2.168588   1.086123   3.038591   2.377800   2.693975
+     8  H    2.184493   1.084303   2.406961   2.693975   3.059074
+                    6          7          8
+     6  H    0.000000
+     7  H    1.731982   0.000000
+     8  H    1.766270   1.750091   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766467   -0.004414
+      2          6           0       -0.000000   -0.766467   -0.004414
+      3          1           0       -0.713362    1.166800   -0.717777
+      4          1           0       -0.304895    1.149140    0.965257
+      5          1           0        0.981595    1.173011   -0.220994
+      6          1           0        0.713362   -1.166800   -0.717777
+      7          1           0        0.304895   -1.149140    0.965257
+      8          1           0       -0.981595   -1.173011   -0.220994
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9043926          19.9800690          19.8703046
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3130801538 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999980    0.000000   -0.000000    0.006384 Ang=   0.73 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264298774     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000243223    0.005922588    0.003868823
+      2        6          -0.000243223   -0.005922588    0.003868823
+      3        1          -0.000140982   -0.003543629   -0.003552537
+      4        1          -0.000023587   -0.000627301    0.000276413
+      5        1          -0.000045846    0.000221030   -0.000592699
+      6        1           0.000140982    0.003543629   -0.003552537
+      7        1           0.000023587    0.000627301    0.000276413
+      8        1           0.000045846   -0.000221030   -0.000592699
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005922588 RMS     0.002519497
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004027096 RMS     0.001204485
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.38D-03 DEPred=-1.35D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.55D-01 DXNew= 2.1585D+00 1.0651D+00
+ Trust test= 1.02D+00 RLast= 3.55D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01539   0.05572   0.05849   0.06029   0.15136
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18837   0.21550
+     Eigenvalues ---    0.34360   0.41174   0.46464   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478411000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-4.29271424D-06 EMin= 1.53858267D-02
+ Quartic linear search produced a step of  0.18935.
+ Iteration  1 RMS(Cart)=  0.01025051 RMS(Int)=  0.00012914
+ Iteration  2 RMS(Cart)=  0.00007933 RMS(Int)=  0.00010106
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010106
+ Iteration  1 RMS(Cart)=  0.00000092 RMS(Int)=  0.00000151
+ ClnCor:  largest displacement from symmetrization is 2.40D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89683   0.00003   0.00092   0.00011   0.00103   2.89786
+    R2        2.05106  -0.00004  -0.00013  -0.00016  -0.00029   2.05077
+    R3        2.05247   0.00006   0.00005  -0.00054  -0.00049   2.05199
+    R4        2.04904  -0.00010  -0.00017   0.00041   0.00023   2.04927
+    R5        2.05106  -0.00004  -0.00013  -0.00016  -0.00029   2.05077
+    R6        2.05247   0.00006   0.00005  -0.00054  -0.00049   2.05199
+    R7        2.04904  -0.00010  -0.00017   0.00041   0.00023   2.04927
+    A1        1.94856  -0.00019   0.00042  -0.00238  -0.00216   1.94640
+    A2        1.93086   0.00076   0.00513  -0.00028   0.00479   1.93565
+    A3        1.95512  -0.00076  -0.00460   0.00138  -0.00331   1.95182
+    A4        1.84661   0.00164   0.00883   0.00147   0.01013   1.85674
+    A5        1.90225  -0.00135  -0.00848  -0.00032  -0.00900   1.89326
+    A6        1.87586   0.00002  -0.00016   0.00022   0.00011   1.87597
+    A7        1.94856  -0.00019   0.00042  -0.00238  -0.00216   1.94640
+    A8        1.93086   0.00076   0.00513  -0.00028   0.00479   1.93565
+    A9        1.95512  -0.00076  -0.00460   0.00138  -0.00331   1.95182
+   A10        1.84661   0.00164   0.00883   0.00147   0.01013   1.85674
+   A11        1.90225  -0.00135  -0.00848  -0.00032  -0.00900   1.89326
+   A12        1.87586   0.00002  -0.00016   0.00022   0.00011   1.87597
+    D1        1.57079  -0.00403   0.00000   0.00000   0.00001   1.57080
+    D2       -2.66084  -0.00162   0.01420   0.00015   0.01441  -2.64643
+    D3       -0.56824  -0.00158   0.01451   0.00116   0.01561  -0.55262
+    D4       -2.66084  -0.00162   0.01420   0.00015   0.01441  -2.64643
+    D5       -0.60929   0.00080   0.02840   0.00030   0.02881  -0.58047
+    D6        1.48331   0.00084   0.02871   0.00131   0.03002   1.51333
+    D7       -0.56824  -0.00158   0.01451   0.00116   0.01561  -0.55262
+    D8        1.48331   0.00084   0.02871   0.00131   0.03002   1.51333
+    D9       -2.70727   0.00088   0.02903   0.00232   0.03122  -2.67605
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000458     0.000450     NO
+ RMS     Force            0.000215     0.000300     YES
+ Maximum Displacement     0.022996     0.001800     NO
+ RMS     Displacement     0.010257     0.001200     NO
+ Predicted change in Energy=-3.676522D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016740    0.000559   -0.006471
+      2          6           0       -1.516740   -0.000559   -0.006471
+      3          1           0        0.414316    0.714724   -0.720342
+      4          1           0        0.403974    0.291138    0.965494
+      5          1           0        0.420717   -0.978657   -0.238681
+      6          1           0       -1.914316   -0.714724   -0.720342
+      7          1           0       -1.903974   -0.291138    0.965494
+      8          1           0       -1.920717    0.978657   -0.238681
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533481   0.000000
+     3  H    1.085223   2.179499   0.000000
+     4  H    1.085864   2.172313   1.738267   0.000000
+     5  H    1.084427   2.182737   1.760561   1.750056   0.000000
+     6  H    2.179499   1.085223   2.732370   3.037806   2.398758
+     7  H    2.172313   1.085864   3.037806   2.380266   2.706826
+     8  H    2.182737   1.084427   2.398758   2.706826   3.051786
+                    6          7          8
+     6  H    0.000000
+     7  H    1.738267   0.000000
+     8  H    1.760561   1.750056   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766740   -0.002876
+      2          6           0       -0.000000   -0.766740   -0.002876
+      3          1           0       -0.713875    1.164836   -0.716747
+      4          1           0       -0.290297    1.154186    0.969089
+      5          1           0        0.979510    1.170004   -0.235086
+      6          1           0        0.713875   -1.164836   -0.716747
+      7          1           0        0.290297   -1.154186    0.969089
+      8          1           0       -0.979510   -1.170004   -0.235086
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8973039          19.9527557          19.8814293
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3089226287 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000    0.000920 Ang=   0.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264671464     A.U. after    8 cycles
+            NFock=  8  Conv=0.71D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000025456    0.004068341    0.002651814
+      2        6          -0.000025456   -0.004068341    0.002651814
+      3        1           0.000015271   -0.002627179   -0.002635417
+      4        1          -0.000001346   -0.000021008   -0.000033351
+      5        1           0.000004198   -0.000025474    0.000016955
+      6        1          -0.000015271    0.002627179   -0.002635417
+      7        1           0.000001346    0.000021008   -0.000033351
+      8        1          -0.000004198    0.000025474    0.000016955
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.004068341 RMS     0.001766220
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002924539 RMS     0.000861847
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    28 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -3.73D-05 DEPred=-3.68D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 7.04D-02 DXNew= 2.1585D+00 2.1119D-01
+ Trust test= 1.01D+00 RLast= 7.04D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01515   0.05624   0.05806   0.06023   0.15147
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18844   0.21555
+     Eigenvalues ---    0.34367   0.41175   0.46505   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478421000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-5.00951938D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99498    0.00502
+ Iteration  1 RMS(Cart)=  0.00010842 RMS(Int)=  0.00000045
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000045
+ Iteration  1 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000063
+ ClnCor:  largest displacement from symmetrization is 1.77D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89786   0.00004  -0.00001   0.00012   0.00012   2.89797
+    R2        2.05077   0.00001   0.00000   0.00002   0.00002   2.05079
+    R3        2.05199  -0.00004   0.00000  -0.00008  -0.00008   2.05191
+    R4        2.04927   0.00002  -0.00000   0.00004   0.00004   2.04931
+    R5        2.05077   0.00001   0.00000   0.00002   0.00002   2.05079
+    R6        2.05199  -0.00004   0.00000  -0.00008  -0.00008   2.05191
+    R7        2.04927   0.00002  -0.00000   0.00004   0.00004   2.04931
+    A1        1.94640   0.00001   0.00001   0.00012   0.00013   1.94653
+    A2        1.93565   0.00054  -0.00002   0.00002  -0.00000   1.93564
+    A3        1.95182  -0.00053   0.00002  -0.00009  -0.00007   1.95175
+    A4        1.85674   0.00099  -0.00005   0.00003  -0.00002   1.85672
+    A5        1.89326  -0.00095   0.00005   0.00008   0.00012   1.89338
+    A6        1.87597  -0.00001  -0.00000  -0.00016  -0.00016   1.87581
+    A7        1.94640   0.00001   0.00001   0.00012   0.00013   1.94653
+    A8        1.93565   0.00054  -0.00002   0.00002  -0.00000   1.93564
+    A9        1.95182  -0.00053   0.00002  -0.00009  -0.00007   1.95175
+   A10        1.85674   0.00099  -0.00005   0.00003  -0.00002   1.85672
+   A11        1.89326  -0.00095   0.00005   0.00008   0.00012   1.89338
+   A12        1.87597  -0.00001  -0.00000  -0.00016  -0.00016   1.87581
+    D1        1.57080  -0.00292  -0.00000   0.00000  -0.00000   1.57080
+    D2       -2.64643  -0.00132  -0.00007   0.00013   0.00006  -2.64637
+    D3       -0.55262  -0.00132  -0.00008  -0.00012  -0.00020  -0.55283
+    D4       -2.64643  -0.00132  -0.00007   0.00013   0.00006  -2.64637
+    D5       -0.58047   0.00027  -0.00014   0.00026   0.00011  -0.58036
+    D6        1.51333   0.00028  -0.00015   0.00001  -0.00014   1.51319
+    D7       -0.55262  -0.00132  -0.00008  -0.00012  -0.00020  -0.55283
+    D8        1.51333   0.00028  -0.00015   0.00001  -0.00014   1.51319
+    D9       -2.67605   0.00028  -0.00016  -0.00024  -0.00040  -2.67645
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000045     0.000450     YES
+ RMS     Force            0.000018     0.000300     YES
+ Maximum Displacement     0.000257     0.001800     YES
+ RMS     Displacement     0.000108     0.001200     YES
+ Predicted change in Energy=-4.485640D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0852         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0859         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0844         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0852         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0859         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0844         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5204         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              110.9043         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.8308         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3832         -DE/DX =    0.001               !
+ ! A5    A(3,1,5)              108.4756         -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.4853         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5204         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              110.9043         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.8308         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3832         -DE/DX =    0.001               !
+ ! A11   A(6,2,8)              108.4756         -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.4853         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)             90.0004         -DE/DX =   -0.0029              !
+ ! D2    D(3,1,2,7)           -151.6291         -DE/DX =   -0.0013              !
+ ! D3    D(3,1,2,8)            -31.6631         -DE/DX =   -0.0013              !
+ ! D4    D(4,1,2,6)           -151.6291         -DE/DX =   -0.0013              !
+ ! D5    D(4,1,2,7)            -33.2586         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)             86.7074         -DE/DX =    0.0003              !
+ ! D7    D(5,1,2,6)            -31.6631         -DE/DX =   -0.0013              !
+ ! D8    D(5,1,2,7)             86.7074         -DE/DX =    0.0003              !
+ ! D9    D(5,1,2,8)           -153.3265         -DE/DX =    0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01535039 RMS(Int)=  0.02530286
+ Iteration  2 RMS(Cart)=  0.00050994 RMS(Int)=  0.02529884
+ Iteration  3 RMS(Cart)=  0.00001256 RMS(Int)=  0.02529884
+ Iteration  4 RMS(Cart)=  0.00000033 RMS(Int)=  0.02529884
+ Iteration  1 RMS(Cart)=  0.00910620 RMS(Int)=  0.01487572
+ Iteration  2 RMS(Cart)=  0.00538272 RMS(Int)=  0.01657755
+ Iteration  3 RMS(Cart)=  0.00317279 RMS(Int)=  0.01887643
+ Iteration  4 RMS(Cart)=  0.00186693 RMS(Int)=  0.02052992
+ Iteration  5 RMS(Cart)=  0.00109740 RMS(Int)=  0.02158013
+ Iteration  6 RMS(Cart)=  0.00064467 RMS(Int)=  0.02221986
+ Iteration  7 RMS(Cart)=  0.00037857 RMS(Int)=  0.02260264
+ Iteration  8 RMS(Cart)=  0.00022226 RMS(Int)=  0.02282969
+ Iteration  9 RMS(Cart)=  0.00013048 RMS(Int)=  0.02296374
+ Iteration 10 RMS(Cart)=  0.00007659 RMS(Int)=  0.02304269
+ Iteration 11 RMS(Cart)=  0.00004495 RMS(Int)=  0.02308912
+ Iteration 12 RMS(Cart)=  0.00002639 RMS(Int)=  0.02311641
+ Iteration 13 RMS(Cart)=  0.00001549 RMS(Int)=  0.02313243
+ Iteration 14 RMS(Cart)=  0.00000909 RMS(Int)=  0.02314184
+ Iteration 15 RMS(Cart)=  0.00000534 RMS(Int)=  0.02314736
+ Iteration 16 RMS(Cart)=  0.00000313 RMS(Int)=  0.02315060
+ Iteration 17 RMS(Cart)=  0.00000184 RMS(Int)=  0.02315251
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02315362
+ Iteration 19 RMS(Cart)=  0.00000063 RMS(Int)=  0.02315428
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016630   -0.015465   -0.028204
+      2          6           0       -1.516630    0.015465   -0.028204
+      3          1           0        0.432447    0.749257   -0.676791
+      4          1           0        0.378024    0.277701    0.952882
+      5          1           0        0.431039   -0.993247   -0.247887
+      6          1           0       -1.932447   -0.749257   -0.676791
+      7          1           0       -1.878024   -0.277701    0.952882
+      8          1           0       -1.931039    0.993247   -0.247887
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533572   0.000000
+     3  H    1.085527   2.181288   0.000000
+     4  H    1.085855   2.149654   1.697399   0.000000
+     5  H    1.084460   2.204354   1.794515   1.749275   0.000000
+     6  H    2.181288   1.085527   2.799691   3.008114   2.414447
+     7  H    2.149654   1.085855   3.008114   2.323407   2.699189
+     8  H    2.204354   1.084460   2.414447   2.699189   3.086352
+                    6          7          8
+     6  H    0.000000
+     7  H    1.697399   0.000000
+     8  H    1.794515   1.749275   0.000000
+ Stoichiometry    C2H6
+ Framework group  C1[X(C2H6)]
+ Deg. of freedom    18
+ Full point group                 C1      NOp   1
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C02  [X(C2H6)]
+ New FWG=C01  [X(C2H6)]
+ Largest Abelian subgroup         C1      NOp   1
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.766725   -0.009683   -0.012535
+      2          6           0       -0.766725    0.009683   -0.012535
+      3          1           0        1.176763    0.758153   -0.661123
+      4          1           0        1.125898    0.286200    0.968551
+      5          1           0        1.188495   -0.984313   -0.232218
+      6          1           0       -1.176763   -0.758153   -0.661123
+      7          1           0       -1.125898   -0.286200    0.968551
+      8          1           0       -1.188495    0.984313   -0.232218
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0150534          20.0656240          19.7559133
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    42 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    42 symmetry adapted basis functions of A   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3103855188 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.21D-03  NBF=    42
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    42
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.707665   -0.000000    0.000000    0.706548 Ang=  89.91 deg.
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in canonical form, NReq=1656839.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2236945562     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000664470    0.016515694    0.009915930
+      2        6          -0.000664474   -0.016515704    0.009915930
+      3        1           0.000608674   -0.007691388   -0.008890654
+      4        1           0.000831998   -0.003594534    0.002458427
+      5        1          -0.001235558    0.002025324   -0.003483704
+      6        1          -0.000608670    0.007691398   -0.008890645
+      7        1          -0.000832000    0.003594536    0.002458421
+      8        1           0.001235558   -0.002025326   -0.003483704
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.016515704 RMS     0.006754805
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.010163296 RMS     0.003359710
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01508   0.05269   0.06012   0.06091   0.15134
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18873   0.21526
+     Eigenvalues ---    0.34358   0.41175   0.46505   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478421000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.58443536D-03 EMin= 1.50793627D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05440699 RMS(Int)=  0.00237291
+ Iteration  2 RMS(Cart)=  0.00228513 RMS(Int)=  0.00050456
+ Iteration  3 RMS(Cart)=  0.00000350 RMS(Int)=  0.00050455
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050455
+ Iteration  1 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000182
+ Iteration  2 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000203
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89803   0.00072   0.00000   0.00614   0.00614   2.90417
+    R2        2.05135   0.00013   0.00000  -0.00073  -0.00073   2.05062
+    R3        2.05197   0.00153   0.00000  -0.00034  -0.00034   2.05163
+    R4        2.04933  -0.00159   0.00000  -0.00067  -0.00067   2.04866
+    R5        2.05135   0.00013   0.00000  -0.00073  -0.00073   2.05062
+    R6        2.05197   0.00153   0.00000  -0.00034  -0.00034   2.05163
+    R7        2.04933  -0.00159   0.00000  -0.00067  -0.00067   2.04866
+    A1        1.94848   0.00113   0.00000   0.00265   0.00166   1.95014
+    A2        1.90425   0.00287   0.00000   0.02928   0.02897   1.93321
+    A3        1.98258  -0.00356   0.00000  -0.02431  -0.02470   1.95787
+    A4        1.79482   0.00399   0.00000   0.05022   0.04934   1.84416
+    A5        1.94739  -0.00363   0.00000  -0.04675  -0.04771   1.89968
+    A6        1.87473   0.00014   0.00000  -0.00130  -0.00103   1.87369
+    A7        1.94848   0.00113   0.00000   0.00265   0.00166   1.95014
+    A8        1.90425   0.00287   0.00000   0.02928   0.02897   1.93321
+    A9        1.98258  -0.00356   0.00000  -0.02431  -0.02470   1.95787
+   A10        1.79482   0.00399   0.00000   0.05022   0.04934   1.84416
+   A11        1.94739  -0.00363   0.00000  -0.04675  -0.04771   1.89968
+   A12        1.87473   0.00014   0.00000  -0.00130  -0.00103   1.87369
+    D1        1.74533  -0.01016   0.00000   0.00000   0.00001   1.74533
+    D2       -2.56605  -0.00308   0.00000   0.07891   0.07922  -2.48683
+    D3       -0.47524  -0.00320   0.00000   0.08203   0.08172  -0.39352
+    D4       -2.56605  -0.00308   0.00000   0.07891   0.07922  -2.48683
+    D5       -0.59425   0.00401   0.00000   0.15782   0.15843  -0.43581
+    D6        1.49657   0.00389   0.00000   0.16094   0.16093   1.65749
+    D7       -0.47524  -0.00320   0.00000   0.08203   0.08172  -0.39352
+    D8        1.49657   0.00389   0.00000   0.16094   0.16093   1.65749
+    D9       -2.69581   0.00377   0.00000   0.16405   0.16343  -2.53238
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003286     0.000450     NO
+ RMS     Force            0.001563     0.000300     NO
+ Maximum Displacement     0.120440     0.001800     NO
+ RMS     Displacement     0.054563     0.001200     NO
+ Predicted change in Energy=-1.476282D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018408   -0.001734   -0.010534
+      2          6           0       -1.518408    0.001734   -0.010534
+      3          1           0        0.421992    0.769526   -0.658458
+      4          1           0        0.403813    0.216860    0.980612
+      5          1           0        0.425476   -0.960340   -0.311621
+      6          1           0       -1.921992   -0.769526   -0.658458
+      7          1           0       -1.903813   -0.216860    0.980612
+      8          1           0       -1.925476    0.960340   -0.311621
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.536820   0.000000
+     3  H    1.085139   2.185055   0.000000
+     4  H    1.085675   2.173381   1.729832   0.000000
+     5  H    1.084105   2.189732   1.764298   1.748180   0.000000
+     6  H    2.185055   1.085139   2.804094   3.011457   2.380612
+     7  H    2.173381   1.085675   3.011457   2.348031   2.765541
+     8  H    2.189732   1.084105   2.380612   2.765541   3.035785
+                    6          7          8
+     6  H    0.000000
+     7  H    1.729832   0.000000
+     8  H    1.764298   1.748180   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=C01  [X(C2H6)]
+ New FWG=C02  [X(C2H6)]
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768410   -0.004682
+      2          6           0       -0.000000   -0.768410   -0.004682
+      3          1           0       -0.772169    1.170253   -0.652605
+      4          1           0       -0.219462    1.153321    0.986464
+      5          1           0        0.957686    1.177640   -0.305768
+      6          1           0        0.772169   -1.170253   -0.652605
+      7          1           0        0.219462   -1.153321    0.986464
+      8          1           0       -0.957686   -1.177640   -0.305768
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0929246          19.8836896          19.7758320
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2664680762 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=   -0.706951   -0.000000    0.000000    0.707262 Ang= 269.97 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252057072     A.U. after    9 cycles
+            NFock=  9  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000080040    0.005422349    0.004099979
+      2        6          -0.000080040   -0.005422349    0.004099979
+      3        1          -0.000186317   -0.003164701   -0.003816788
+      4        1          -0.000020831   -0.000724895    0.000365577
+      5        1          -0.000110914    0.000286951   -0.000648768
+      6        1           0.000186317    0.003164701   -0.003816788
+      7        1           0.000020831    0.000724895    0.000365577
+      8        1           0.000110914   -0.000286951   -0.000648768
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.005422349 RMS     0.002449679
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004003496 RMS     0.001205389
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.51D-03 DEPred=-1.48D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 3.77D-01 DXNew= 2.1585D+00 1.1300D+00
+ Trust test= 1.02D+00 RLast= 3.77D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01453   0.05548   0.05828   0.06006   0.15146
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18873   0.21564
+     Eigenvalues ---    0.34395   0.41178   0.46432   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.19394553D-06 EMin= 1.45295913D-02
+ Quartic linear search produced a step of  0.21772.
+ Iteration  1 RMS(Cart)=  0.01240042 RMS(Int)=  0.00017788
+ Iteration  2 RMS(Cart)=  0.00011593 RMS(Int)=  0.00013310
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013310
+ Iteration  1 RMS(Cart)=  0.00000237 RMS(Int)=  0.00000382
+ Iteration  2 RMS(Cart)=  0.00000139 RMS(Int)=  0.00000426
+ Iteration  3 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000485
+ ClnCor:  largest displacement from symmetrization is 1.60D-09 for atom     2.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90417  -0.00024   0.00134  -0.00086   0.00048   2.90465
+    R2        2.05062  -0.00004  -0.00016  -0.00012  -0.00028   2.05033
+    R3        2.05163   0.00018  -0.00007  -0.00027  -0.00034   2.05128
+    R4        2.04866  -0.00012  -0.00015   0.00046   0.00031   2.04897
+    R5        2.05062  -0.00004  -0.00016  -0.00012  -0.00028   2.05033
+    R6        2.05163   0.00018  -0.00007  -0.00027  -0.00034   2.05128
+    R7        2.04866  -0.00012  -0.00015   0.00046   0.00031   2.04897
+    A1        1.95014  -0.00023   0.00036  -0.00256  -0.00246   1.94769
+    A2        1.93321   0.00073   0.00631  -0.00059   0.00564   1.93886
+    A3        1.95787  -0.00084  -0.00538   0.00103  -0.00446   1.95341
+    A4        1.84416   0.00169   0.01074   0.00180   0.01233   1.85648
+    A5        1.89968  -0.00129  -0.01039   0.00011  -0.01055   1.88913
+    A6        1.87369   0.00007  -0.00023   0.00036   0.00020   1.87389
+    A7        1.95014  -0.00023   0.00036  -0.00256  -0.00246   1.94769
+    A8        1.93321   0.00073   0.00631  -0.00059   0.00564   1.93886
+    A9        1.95787  -0.00084  -0.00538   0.00103  -0.00446   1.95341
+   A10        1.84416   0.00169   0.01074   0.00180   0.01233   1.85648
+   A11        1.89968  -0.00129  -0.01039   0.00011  -0.01055   1.88913
+   A12        1.87369   0.00007  -0.00023   0.00036   0.00020   1.87389
+    D1        1.74533  -0.00400   0.00000   0.00000   0.00000   1.74533
+    D2       -2.48683  -0.00156   0.01725   0.00025   0.01757  -2.46926
+    D3       -0.39352  -0.00154   0.01779   0.00099   0.01870  -0.37483
+    D4       -2.48683  -0.00156   0.01725   0.00025   0.01757  -2.46926
+    D5       -0.43581   0.00087   0.03449   0.00049   0.03514  -0.40068
+    D6        1.65749   0.00090   0.03504   0.00124   0.03627   1.69376
+    D7       -0.39352  -0.00154   0.01779   0.00099   0.01870  -0.37483
+    D8        1.65749   0.00090   0.03504   0.00124   0.03627   1.69376
+    D9       -2.53238   0.00093   0.03558   0.00198   0.03739  -2.49499
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000524     0.000450     NO
+ RMS     Force            0.000259     0.000300     YES
+ Maximum Displacement     0.027272     0.001800     NO
+ RMS     Displacement     0.012410     0.001200     NO
+ Predicted change in Energy=-5.079057D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018537    0.000585   -0.006127
+      2          6           0       -1.518537   -0.000585   -0.006127
+      3          1           0        0.417259    0.773704   -0.654593
+      4          1           0        0.408951    0.202428    0.986410
+      5          1           0        0.424074   -0.952862   -0.325691
+      6          1           0       -1.917259   -0.773704   -0.654593
+      7          1           0       -1.908951   -0.202428    0.986410
+      8          1           0       -1.924074    0.952862   -0.325691
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537074   0.000000
+     3  H    1.084989   2.183423   0.000000
+     4  H    1.085492   2.177510   1.737618   0.000000
+     5  H    1.084271   2.186936   1.757627   1.748295   0.000000
+     6  H    2.183423   1.084989   2.800794   3.009481   2.371100
+     7  H    2.177510   1.085492   3.009481   2.352993   2.779886
+     8  H    2.186936   1.084271   2.371100   2.779886   3.024167
+                    6          7          8
+     6  H    0.000000
+     7  H    1.737618   0.000000
+     8  H    1.757627   1.748295   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768537   -0.002723
+      2          6           0       -0.000000   -0.768537   -0.002723
+      3          1           0       -0.772816    1.167847   -0.651189
+      4          1           0       -0.201547    1.159104    0.989814
+      5          1           0        0.953755    1.173349   -0.322287
+      6          1           0        0.772816   -1.167847   -0.651189
+      7          1           0        0.201547   -1.159104    0.989814
+      8          1           0       -0.953755   -1.173349   -0.322287
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0657580          19.8601717          19.7978132
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2656130914 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001023 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252571148     A.U. after    8 cycles
+            NFock=  8  Conv=0.87D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000011781    0.003377574    0.002549840
+      2        6          -0.000011781   -0.003377574    0.002549840
+      3        1           0.000022301   -0.002160216   -0.002560506
+      4        1          -0.000002239   -0.000019544   -0.000013142
+      5        1          -0.000004857   -0.000025697    0.000023808
+      6        1          -0.000022301    0.002160216   -0.002560506
+      7        1           0.000002239    0.000019544   -0.000013142
+      8        1           0.000004857    0.000025697    0.000023808
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003377574 RMS     0.001558174
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002633621 RMS     0.000775721
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    29 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -5.14D-05 DEPred=-5.08D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 8.50D-02 DXNew= 2.1585D+00 2.5497D-01
+ Trust test= 1.01D+00 RLast= 8.50D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01432   0.05613   0.05777   0.06002   0.15158
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18886   0.21567
+     Eigenvalues ---    0.34419   0.41179   0.46453   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-9.84729229D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99202    0.00798
+ Iteration  1 RMS(Cart)=  0.00019028 RMS(Int)=  0.00000046
+ Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000046
+ Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000053
+ ClnCor:  largest displacement from symmetrization is 5.11D-12 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90465   0.00003  -0.00000   0.00006   0.00006   2.90471
+    R2        2.05033  -0.00000   0.00000  -0.00001  -0.00001   2.05033
+    R3        2.05128  -0.00002   0.00000  -0.00003  -0.00003   2.05125
+    R4        2.04897   0.00001  -0.00000   0.00003   0.00003   2.04900
+    R5        2.05033  -0.00000   0.00000  -0.00001  -0.00001   2.05033
+    R6        2.05128  -0.00002   0.00000  -0.00003  -0.00003   2.05125
+    R7        2.04897   0.00001  -0.00000   0.00003   0.00003   2.04900
+    A1        1.94769   0.00003   0.00002   0.00027   0.00029   1.94798
+    A2        1.93886   0.00047  -0.00005  -0.00007  -0.00012   1.93874
+    A3        1.95341  -0.00049   0.00004  -0.00017  -0.00013   1.95328
+    A4        1.85648   0.00089  -0.00010   0.00008  -0.00002   1.85646
+    A5        1.88913  -0.00086   0.00008   0.00011   0.00019   1.88932
+    A6        1.87389  -0.00000  -0.00000  -0.00022  -0.00022   1.87368
+    A7        1.94769   0.00003   0.00002   0.00027   0.00029   1.94798
+    A8        1.93886   0.00047  -0.00005  -0.00007  -0.00012   1.93874
+    A9        1.95341  -0.00049   0.00004  -0.00017  -0.00013   1.95328
+   A10        1.85648   0.00089  -0.00010   0.00008  -0.00002   1.85646
+   A11        1.88913  -0.00086   0.00008   0.00011   0.00019   1.88932
+   A12        1.87389  -0.00000  -0.00000  -0.00022  -0.00022   1.87368
+    D1        1.74533  -0.00263  -0.00000   0.00000  -0.00000   1.74533
+    D2       -2.46926  -0.00119  -0.00014   0.00022   0.00008  -2.46918
+    D3       -0.37483  -0.00120  -0.00015  -0.00021  -0.00036  -0.37519
+    D4       -2.46926  -0.00119  -0.00014   0.00022   0.00008  -2.46918
+    D5       -0.40068   0.00026  -0.00028   0.00045   0.00017  -0.40051
+    D6        1.69376   0.00025  -0.00029   0.00001  -0.00028   1.69349
+    D7       -0.37483  -0.00120  -0.00015  -0.00021  -0.00036  -0.37519
+    D8        1.69376   0.00025  -0.00029   0.00001  -0.00028   1.69349
+    D9       -2.49499   0.00023  -0.00030  -0.00042  -0.00072  -2.49571
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000042     0.000450     YES
+ RMS     Force            0.000019     0.000300     YES
+ Maximum Displacement     0.000409     0.001800     YES
+ RMS     Displacement     0.000190     0.001200     YES
+ Predicted change in Energy=-6.140113D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.085          -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0855         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.085          -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0855         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5943         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.0883         -DE/DX =    0.0005              !
+ ! A3    A(2,1,5)              111.9224         -DE/DX =   -0.0005              !
+ ! A4    A(3,1,4)              106.3687         -DE/DX =    0.0009              !
+ ! A5    A(3,1,5)              108.2393         -DE/DX =   -0.0009              !
+ ! A6    A(4,1,5)              107.3662         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5943         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.0883         -DE/DX =    0.0005              !
+ ! A9    A(1,2,8)              111.9224         -DE/DX =   -0.0005              !
+ ! A10   A(6,2,7)              106.3687         -DE/DX =    0.0009              !
+ ! A11   A(6,2,8)              108.2393         -DE/DX =   -0.0009              !
+ ! A12   A(7,2,8)              107.3662         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            100.0003         -DE/DX =   -0.0026              !
+ ! D2    D(3,1,2,7)           -141.4784         -DE/DX =   -0.0012              !
+ ! D3    D(3,1,2,8)            -21.4759         -DE/DX =   -0.0012              !
+ ! D4    D(4,1,2,6)           -141.4784         -DE/DX =   -0.0012              !
+ ! D5    D(4,1,2,7)            -22.9571         -DE/DX =    0.0003              !
+ ! D6    D(4,1,2,8)             97.0454         -DE/DX =    0.0002              !
+ ! D7    D(5,1,2,6)            -21.4759         -DE/DX =   -0.0012              !
+ ! D8    D(5,1,2,7)             97.0454         -DE/DX =    0.0002              !
+ ! D9    D(5,1,2,8)           -142.9522         -DE/DX =    0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01565435 RMS(Int)=  0.02529234
+ Iteration  2 RMS(Cart)=  0.00048968 RMS(Int)=  0.02528838
+ Iteration  3 RMS(Cart)=  0.00001257 RMS(Int)=  0.02528838
+ Iteration  4 RMS(Cart)=  0.00000031 RMS(Int)=  0.02528838
+ Iteration  1 RMS(Cart)=  0.00927124 RMS(Int)=  0.01485756
+ Iteration  2 RMS(Cart)=  0.00547283 RMS(Int)=  0.01655795
+ Iteration  3 RMS(Cart)=  0.00322229 RMS(Int)=  0.01885261
+ Iteration  4 RMS(Cart)=  0.00189422 RMS(Int)=  0.02050157
+ Iteration  5 RMS(Cart)=  0.00111247 RMS(Int)=  0.02154801
+ Iteration  6 RMS(Cart)=  0.00065299 RMS(Int)=  0.02218494
+ Iteration  7 RMS(Cart)=  0.00038315 RMS(Int)=  0.02256575
+ Iteration  8 RMS(Cart)=  0.00022478 RMS(Int)=  0.02279146
+ Iteration  9 RMS(Cart)=  0.00013186 RMS(Int)=  0.02292462
+ Iteration 10 RMS(Cart)=  0.00007734 RMS(Int)=  0.02300299
+ Iteration 11 RMS(Cart)=  0.00004536 RMS(Int)=  0.02304904
+ Iteration 12 RMS(Cart)=  0.00002661 RMS(Int)=  0.02307608
+ Iteration 13 RMS(Cart)=  0.00001560 RMS(Int)=  0.02309195
+ Iteration 14 RMS(Cart)=  0.00000915 RMS(Int)=  0.02310126
+ Iteration 15 RMS(Cart)=  0.00000537 RMS(Int)=  0.02310672
+ Iteration 16 RMS(Cart)=  0.00000315 RMS(Int)=  0.02310992
+ Iteration 17 RMS(Cart)=  0.00000185 RMS(Int)=  0.02311180
+ Iteration 18 RMS(Cart)=  0.00000108 RMS(Int)=  0.02311291
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02311355
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018440   -0.013837   -0.029591
+      2          6           0       -1.518440    0.013837   -0.029591
+      3          1           0        0.434849    0.804705   -0.607899
+      4          1           0        0.380646    0.190546    0.973093
+      5          1           0        0.436888   -0.966183   -0.335603
+      6          1           0       -1.934849   -0.804705   -0.607899
+      7          1           0       -1.880646   -0.190546    0.973093
+      8          1           0       -1.936888    0.966183   -0.335603
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537130   0.000000
+     3  H    1.085287   2.185235   0.000000
+     4  H    1.085513   2.154792   1.696957   0.000000
+     5  H    1.084299   2.208482   1.791700   1.747532   0.000000
+     6  H    2.185235   1.085287   2.864554   2.975160   2.392772
+     7  H    2.154792   1.085513   2.975160   2.293179   2.772230
+     8  H    2.208482   1.084299   2.392772   2.772230   3.060858
+                    6          7          8
+     6  H    0.000000
+     7  H    1.696957   0.000000
+     8  H    1.791700   1.747532   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768565   -0.013151
+      2          6           0       -0.000000   -0.768565   -0.013151
+      3          1           0       -0.825906    1.170170   -0.591460
+      4          1           0       -0.210871    1.127032    0.989532
+      5          1           0        0.944657    1.204091   -0.319164
+      6          1           0        0.825906   -1.170170   -0.591460
+      7          1           0        0.210871   -1.127032    0.989532
+      8          1           0       -0.944657   -1.204091   -0.319164
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1784018          19.9694002          19.6779209
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2673343552 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.20D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999980    0.000000   -0.000000   -0.006376 Ang=  -0.73 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2226206218     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0003
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000571083    0.014454694    0.010538249
+      2        6          -0.000571083   -0.014454694    0.010538249
+      3        1           0.000516583   -0.006609442   -0.009191262
+      4        1           0.000810970   -0.003892717    0.002075969
+      5        1          -0.001129279    0.002340842   -0.003422956
+      6        1          -0.000516583    0.006609442   -0.009191262
+      7        1          -0.000810970    0.003892717    0.002075969
+      8        1           0.001129279   -0.002340842   -0.003422956
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.014454694 RMS     0.006372741
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009823975 RMS     0.003263046
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01426   0.05258   0.05990   0.06063   0.15145
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18913   0.21538
+     Eigenvalues ---    0.34412   0.41179   0.46453   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.79865636D-03 EMin= 1.42567719D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05816493 RMS(Int)=  0.00271186
+ Iteration  2 RMS(Cart)=  0.00259046 RMS(Int)=  0.00056583
+ Iteration  3 RMS(Cart)=  0.00000429 RMS(Int)=  0.00056582
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056582
+ Iteration  1 RMS(Cart)=  0.00000373 RMS(Int)=  0.00000591
+ Iteration  2 RMS(Cart)=  0.00000219 RMS(Int)=  0.00000659
+ Iteration  3 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000751
+ Iteration  4 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000816
+ ClnCor:  largest displacement from symmetrization is 1.76D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90475   0.00066   0.00000   0.00591   0.00591   2.91066
+    R2        2.05090   0.00011   0.00000  -0.00088  -0.00088   2.05002
+    R3        2.05132   0.00146   0.00000  -0.00044  -0.00044   2.05088
+    R4        2.04903  -0.00153   0.00000  -0.00052  -0.00052   2.04851
+    R5        2.05090   0.00011   0.00000  -0.00088  -0.00088   2.05002
+    R6        2.05132   0.00146   0.00000  -0.00044  -0.00044   2.05088
+    R7        2.04903  -0.00153   0.00000  -0.00052  -0.00052   2.04851
+    A1        1.94985   0.00091   0.00000   0.00198   0.00087   1.95073
+    A2        1.90734   0.00282   0.00000   0.03071   0.03037   1.93772
+    A3        1.98413  -0.00334   0.00000  -0.02533  -0.02579   1.95834
+    A4        1.79484   0.00394   0.00000   0.05364   0.05269   1.84753
+    A5        1.94333  -0.00353   0.00000  -0.04959  -0.05069   1.89264
+    A6        1.87265   0.00010   0.00000  -0.00125  -0.00095   1.87169
+    A7        1.94985   0.00091   0.00000   0.00198   0.00087   1.95073
+    A8        1.90734   0.00282   0.00000   0.03071   0.03037   1.93772
+    A9        1.98413  -0.00334   0.00000  -0.02533  -0.02579   1.95834
+   A10        1.79484   0.00394   0.00000   0.05364   0.05269   1.84753
+   A11        1.94333  -0.00353   0.00000  -0.04959  -0.05069   1.89264
+   A12        1.87265   0.00010   0.00000  -0.00125  -0.00095   1.87169
+    D1        1.91986  -0.00982   0.00000   0.00000   0.00001   1.91987
+    D2       -2.38895  -0.00292   0.00000   0.08384   0.08418  -2.30477
+    D3       -0.29759  -0.00298   0.00000   0.08736   0.08701  -0.21058
+    D4       -2.38895  -0.00292   0.00000   0.08384   0.08418  -2.30477
+    D5       -0.41457   0.00399   0.00000   0.16768   0.16835  -0.24622
+    D6        1.67678   0.00392   0.00000   0.17120   0.17118   1.84797
+    D7       -0.29759  -0.00298   0.00000   0.08736   0.08701  -0.21058
+    D8        1.67678   0.00392   0.00000   0.17120   0.17118   1.84797
+    D9       -2.51505   0.00386   0.00000   0.17472   0.17401  -2.34103
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003278     0.000450     NO
+ RMS     Force            0.001548     0.000300     NO
+ Maximum Displacement     0.127688     0.001800     NO
+ RMS     Displacement     0.058332     0.001200     NO
+ Predicted change in Energy=-1.624631D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020128   -0.000946   -0.009106
+      2          6           0       -1.520128    0.000946   -0.009106
+      3          1           0        0.423455    0.823827   -0.586963
+      4          1           0        0.409616    0.122976    0.996268
+      5          1           0        0.428662   -0.925748   -0.400199
+      6          1           0       -1.923455   -0.823827   -0.586963
+      7          1           0       -1.909616   -0.122976    0.996268
+      8          1           0       -1.928662    0.925748   -0.400199
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540257   0.000000
+     3  H    1.084823   2.188279   0.000000
+     4  H    1.085281   2.179354   1.731474   0.000000
+     5  H    1.084026   2.193057   1.759523   1.746512   0.000000
+     6  H    2.188279   1.084823   2.867534   2.974269   2.361721
+     7  H    2.179354   1.085281   2.974269   2.332238   2.839386
+     8  H    2.193057   1.084026   2.361721   2.839386   2.997502
+                    6          7          8
+     6  H    0.000000
+     7  H    1.731474   0.000000
+     8  H    1.759523   1.746512   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770129   -0.004047
+      2          6           0       -0.000000   -0.770129   -0.004047
+      3          1           0       -0.825268    1.172442   -0.581903
+      4          1           0       -0.124401    1.159464    1.001327
+      5          1           0        0.924299    1.179799   -0.395140
+      6          1           0        0.825268   -1.172442   -0.581903
+      7          1           0        0.124401   -1.159464    1.001327
+      8          1           0       -0.924299   -1.179799   -0.395140
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2493236          19.7884040          19.7055621
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2255763605 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999984   -0.000000    0.000000    0.005706 Ang=   0.65 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242753866     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000132312    0.003991459    0.003624848
+      2        6           0.000132312   -0.003991459    0.003624848
+      3        1          -0.000191879   -0.002123392   -0.003221164
+      4        1          -0.000070866   -0.000819866    0.000303143
+      5        1          -0.000163250    0.000299461   -0.000706827
+      6        1           0.000191879    0.002123392   -0.003221164
+      7        1           0.000070866    0.000819866    0.000303143
+      8        1           0.000163250   -0.000299461   -0.000706827
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003991459 RMS     0.001944979
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.003157766 RMS     0.000975432
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.65D-03 DEPred=-1.62D-03 R= 1.02D+00
+ TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 2.1585D+00 1.2017D+00
+ Trust test= 1.02D+00 RLast= 4.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01383   0.05555   0.05786   0.05985   0.15155
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18901   0.21563
+     Eigenvalues ---    0.34483   0.41181   0.46400   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.71422063D-06 EMin= 1.38349257D-02
+ Quartic linear search produced a step of  0.23473.
+ Iteration  1 RMS(Cart)=  0.01412095 RMS(Int)=  0.00022516
+ Iteration  2 RMS(Cart)=  0.00015030 RMS(Int)=  0.00016394
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016394
+ Iteration  1 RMS(Cart)=  0.00000352 RMS(Int)=  0.00000558
+ Iteration  2 RMS(Cart)=  0.00000207 RMS(Int)=  0.00000622
+ Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.00000708
+ Iteration  4 RMS(Cart)=  0.00000071 RMS(Int)=  0.00000770
+ ClnCor:  largest displacement from symmetrization is 6.23D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91066  -0.00056   0.00139  -0.00191  -0.00052   2.91014
+    R2        2.05002   0.00003  -0.00021   0.00008  -0.00012   2.04990
+    R3        2.05088   0.00016  -0.00010  -0.00030  -0.00041   2.05048
+    R4        2.04851  -0.00006  -0.00012   0.00065   0.00053   2.04905
+    R5        2.05002   0.00003  -0.00021   0.00008  -0.00012   2.04990
+    R6        2.05088   0.00016  -0.00010  -0.00030  -0.00041   2.05048
+    R7        2.04851  -0.00006  -0.00012   0.00065   0.00053   2.04905
+    A1        1.95073  -0.00025   0.00020  -0.00236  -0.00248   1.94825
+    A2        1.93772   0.00054   0.00713  -0.00093   0.00611   1.94383
+    A3        1.95834  -0.00078  -0.00605   0.00040  -0.00579   1.95255
+    A4        1.84753   0.00144   0.01237   0.00200   0.01411   1.86164
+    A5        1.89264  -0.00097  -0.01190   0.00051  -0.01173   1.88092
+    A6        1.87169   0.00013  -0.00022   0.00060   0.00046   1.87215
+    A7        1.95073  -0.00025   0.00020  -0.00236  -0.00248   1.94825
+    A8        1.93772   0.00054   0.00713  -0.00093   0.00611   1.94383
+    A9        1.95834  -0.00078  -0.00605   0.00040  -0.00579   1.95255
+   A10        1.84753   0.00144   0.01237   0.00200   0.01411   1.86164
+   A11        1.89264  -0.00097  -0.01190   0.00051  -0.01173   1.88092
+   A12        1.87169   0.00013  -0.00022   0.00060   0.00046   1.87215
+    D1        1.91987  -0.00316   0.00000   0.00000  -0.00000   1.91987
+    D2       -2.30477  -0.00115   0.01976   0.00037   0.02023  -2.28454
+    D3       -0.21058  -0.00114   0.02042   0.00077   0.02109  -0.18949
+    D4       -2.30477  -0.00115   0.01976   0.00037   0.02023  -2.28454
+    D5       -0.24622   0.00086   0.03952   0.00075   0.04045  -0.20577
+    D6        1.84797   0.00087   0.04018   0.00114   0.04131   1.88928
+    D7       -0.21058  -0.00114   0.02042   0.00077   0.02109  -0.18949
+    D8        1.84797   0.00087   0.04018   0.00114   0.04131   1.88928
+    D9       -2.34103   0.00088   0.04085   0.00154   0.04218  -2.29886
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000580     0.000450     NO
+ RMS     Force            0.000303     0.000300     NO
+ Maximum Displacement     0.032000     0.001800     NO
+ RMS     Displacement     0.014133     0.001200     NO
+ Predicted change in Energy=-6.372280D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019990    0.001498   -0.003785
+      2          6           0       -1.519990   -0.001498   -0.003785
+      3          1           0        0.418175    0.828307   -0.582177
+      4          1           0        0.415231    0.106043    1.001314
+      5          1           0        0.425731   -0.915950   -0.415352
+      6          1           0       -1.918175   -0.828307   -0.582177
+      7          1           0       -1.915231   -0.106043    1.001314
+      8          1           0       -1.925731    0.915950   -0.415352
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539982   0.000000
+     3  H    1.084759   2.186228   0.000000
+     4  H    1.085066   2.183316   1.740436   0.000000
+     5  H    1.084308   2.188936   1.752233   1.746860   0.000000
+     6  H    2.186228   1.084759   2.864070   2.970730   2.351469
+     7  H    2.183316   1.085066   2.970730   2.340093   2.853593
+     8  H    2.188936   1.084308   2.351469   2.853593   2.980811
+                    6          7          8
+     6  H    0.000000
+     7  H    1.740436   0.000000
+     8  H    1.752233   1.746860   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769991   -0.001682
+      2          6           0       -0.000000   -0.769991   -0.001682
+      3          1           0       -0.826033    1.169784   -0.580074
+      4          1           0       -0.103776    1.165435    1.003416
+      5          1           0        0.918236    1.173947   -0.413249
+      6          1           0        0.826033   -1.169784   -0.580074
+      7          1           0        0.103776   -1.165435    1.003416
+      8          1           0       -0.918236   -1.173947   -0.413249
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1955123          19.7760862          19.7416498
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2308605716 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999    0.000000   -0.000000    0.001076 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243396623     A.U. after    8 cycles
+            NFock=  8  Conv=0.98D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000019761    0.001888907    0.001629244
+      2        6           0.000019761   -0.001888907    0.001629244
+      3        1           0.000041010   -0.001148536   -0.001624380
+      4        1          -0.000014491   -0.000025608   -0.000026312
+      5        1          -0.000005092   -0.000038990    0.000021448
+      6        1          -0.000041010    0.001148536   -0.001624380
+      7        1           0.000014491    0.000025608   -0.000026312
+      8        1           0.000005092    0.000038990    0.000021448
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001888907 RMS     0.000921312
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001564904 RMS     0.000461476
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    30 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.43D-05 DEPred=-6.37D-05 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 9.68D-02 DXNew= 2.1585D+00 2.9033D-01
+ Trust test= 1.01D+00 RLast= 9.68D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01368   0.05631   0.05728   0.05985   0.15168
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18914   0.21565
+     Eigenvalues ---    0.34503   0.41182   0.46429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.77977666D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99287    0.00713
+ Iteration  1 RMS(Cart)=  0.00026215 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000051
+ ClnCor:  largest displacement from symmetrization is 1.08D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91014   0.00000   0.00000  -0.00003  -0.00003   2.91011
+    R2        2.04990   0.00001   0.00000   0.00001   0.00001   2.04990
+    R3        2.05048  -0.00003   0.00000  -0.00006  -0.00006   2.05042
+    R4        2.04905   0.00002  -0.00000   0.00005   0.00005   2.04910
+    R5        2.04990   0.00001   0.00000   0.00001   0.00001   2.04990
+    R6        2.05048  -0.00003   0.00000  -0.00006  -0.00006   2.05042
+    R7        2.04905   0.00002  -0.00000   0.00005   0.00005   2.04910
+    A1        1.94825   0.00007   0.00002   0.00046   0.00048   1.94873
+    A2        1.94383   0.00026  -0.00004  -0.00016  -0.00020   1.94363
+    A3        1.95255  -0.00031   0.00004  -0.00023  -0.00018   1.95236
+    A4        1.86164   0.00051  -0.00010   0.00009  -0.00001   1.86162
+    A5        1.88092  -0.00052   0.00008   0.00010   0.00019   1.88110
+    A6        1.87215  -0.00000  -0.00000  -0.00027  -0.00028   1.87187
+    A7        1.94825   0.00007   0.00002   0.00046   0.00048   1.94873
+    A8        1.94383   0.00026  -0.00004  -0.00016  -0.00020   1.94363
+    A9        1.95255  -0.00031   0.00004  -0.00023  -0.00018   1.95236
+   A10        1.86164   0.00051  -0.00010   0.00009  -0.00001   1.86162
+   A11        1.88092  -0.00052   0.00008   0.00010   0.00019   1.88110
+   A12        1.87215  -0.00000  -0.00000  -0.00027  -0.00028   1.87187
+    D1        1.91987  -0.00156   0.00000   0.00000  -0.00000   1.91986
+    D2       -2.28454  -0.00069  -0.00014   0.00031   0.00017  -2.28438
+    D3       -0.18949  -0.00073  -0.00015  -0.00030  -0.00045  -0.18994
+    D4       -2.28454  -0.00069  -0.00014   0.00031   0.00017  -2.28438
+    D5       -0.20577   0.00018  -0.00029   0.00063   0.00034  -0.20543
+    D6        1.88928   0.00015  -0.00029   0.00002  -0.00028   1.88900
+    D7       -0.18949  -0.00073  -0.00015  -0.00030  -0.00045  -0.18994
+    D8        1.88928   0.00015  -0.00029   0.00002  -0.00028   1.88900
+    D9       -2.29886   0.00011  -0.00030  -0.00060  -0.00090  -2.29975
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000071     0.000450     YES
+ RMS     Force            0.000028     0.000300     YES
+ Maximum Displacement     0.000585     0.001800     YES
+ RMS     Displacement     0.000262     0.001200     YES
+ Predicted change in Energy=-9.567437D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0848         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0851         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0843         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0848         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0851         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0843         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6265         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.3733         -DE/DX =    0.0003              !
+ ! A3    A(2,1,5)              111.8728         -DE/DX =   -0.0003              !
+ ! A4    A(3,1,4)              106.6639         -DE/DX =    0.0005              !
+ ! A5    A(3,1,5)              107.7685         -DE/DX =   -0.0005              !
+ ! A6    A(4,1,5)              107.2663         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6265         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.3733         -DE/DX =    0.0003              !
+ ! A9    A(1,2,8)              111.8728         -DE/DX =   -0.0003              !
+ ! A10   A(6,2,7)              106.6639         -DE/DX =    0.0005              !
+ ! A11   A(6,2,8)              107.7685         -DE/DX =   -0.0005              !
+ ! A12   A(7,2,8)              107.2663         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            110.0003         -DE/DX =   -0.0016              !
+ ! D2    D(3,1,2,7)           -130.8947         -DE/DX =   -0.0007              !
+ ! D3    D(3,1,2,8)            -10.8572         -DE/DX =   -0.0007              !
+ ! D4    D(4,1,2,6)           -130.8947         -DE/DX =   -0.0007              !
+ ! D5    D(4,1,2,7)            -11.7897         -DE/DX =    0.0002              !
+ ! D6    D(4,1,2,8)            108.2478         -DE/DX =    0.0001              !
+ ! D7    D(5,1,2,6)            -10.8572         -DE/DX =   -0.0007              !
+ ! D8    D(5,1,2,7)            108.2478         -DE/DX =    0.0001              !
+ ! D9    D(5,1,2,8)           -131.7147         -DE/DX =    0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01594733 RMS(Int)=  0.02528642
+ Iteration  2 RMS(Cart)=  0.00047115 RMS(Int)=  0.02528252
+ Iteration  3 RMS(Cart)=  0.00001260 RMS(Int)=  0.02528252
+ Iteration  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.02528252
+ Iteration  1 RMS(Cart)=  0.00943113 RMS(Int)=  0.01484847
+ Iteration  2 RMS(Cart)=  0.00556157 RMS(Int)=  0.01654833
+ Iteration  3 RMS(Cart)=  0.00327232 RMS(Int)=  0.01884106
+ Iteration  4 RMS(Cart)=  0.00192273 RMS(Int)=  0.02048805
+ Iteration  5 RMS(Cart)=  0.00112881 RMS(Int)=  0.02153298
+ Iteration  6 RMS(Cart)=  0.00066239 RMS(Int)=  0.02216883
+ Iteration  7 RMS(Cart)=  0.00038858 RMS(Int)=  0.02254892
+ Iteration  8 RMS(Cart)=  0.00022792 RMS(Int)=  0.02277415
+ Iteration  9 RMS(Cart)=  0.00013367 RMS(Int)=  0.02290701
+ Iteration 10 RMS(Cart)=  0.00007839 RMS(Int)=  0.02298518
+ Iteration 11 RMS(Cart)=  0.00004597 RMS(Int)=  0.02303111
+ Iteration 12 RMS(Cart)=  0.00002696 RMS(Int)=  0.02305807
+ Iteration 13 RMS(Cart)=  0.00001581 RMS(Int)=  0.02307389
+ Iteration 14 RMS(Cart)=  0.00000927 RMS(Int)=  0.02308318
+ Iteration 15 RMS(Cart)=  0.00000544 RMS(Int)=  0.02308862
+ Iteration 16 RMS(Cart)=  0.00000319 RMS(Int)=  0.02309181
+ Iteration 17 RMS(Cart)=  0.00000187 RMS(Int)=  0.02309368
+ Iteration 18 RMS(Cart)=  0.00000110 RMS(Int)=  0.02309478
+ Iteration 19 RMS(Cart)=  0.00000064 RMS(Int)=  0.02309543
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019911   -0.011191   -0.028770
+      2          6           0       -1.519911    0.011191   -0.028770
+      3          1           0        0.434594    0.855686   -0.532691
+      4          1           0        0.384842    0.095703    0.987493
+      5          1           0        0.441346   -0.927922   -0.426033
+      6          1           0       -1.934594   -0.855686   -0.532691
+      7          1           0       -1.884842   -0.095703    0.987493
+      8          1           0       -1.941346    0.927922   -0.426033
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539986   0.000000
+     3  H    1.085068   2.187968   0.000000
+     4  H    1.085076   2.160560   1.700297   0.000000
+     5  H    1.084353   2.210494   1.786808   1.746155   0.000000
+     6  H    2.187968   1.085068   2.922645   2.931874   2.379430
+     7  H    2.160560   1.085076   2.931874   2.277741   2.846366
+     8  H    2.210494   1.084353   2.379430   2.846366   3.020163
+                    6          7          8
+     6  H    0.000000
+     7  H    1.700297   0.000000
+     8  H    1.786808   1.746155   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769993   -0.012787
+      2          6           0       -0.000000   -0.769993   -0.012787
+      3          1           0       -0.872812    1.172033   -0.516707
+      4          1           0       -0.112186    1.133332    1.003476
+      5          1           0        0.910510    1.204706   -0.410049
+      6          1           0        0.872812   -1.172033   -0.516707
+      7          1           0        0.112186   -1.133332    1.003476
+      8          1           0       -0.910510   -1.204706   -0.410049
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2927643          19.8788210          19.6306307
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2323556602 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.20D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    0.999984   -0.000000    0.000000   -0.005595 Ang=  -0.64 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2221679073     A.U. after    9 cycles
+            NFock=  9  Conv=0.35D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000367766    0.011407260    0.010213050
+      2        6          -0.000367766   -0.011407260    0.010213050
+      3        1           0.000372694   -0.005026978   -0.008548370
+      4        1           0.000753017   -0.004132260    0.001638455
+      5        1          -0.001026634    0.002687136   -0.003303135
+      6        1          -0.000372694    0.005026978   -0.008548370
+      7        1          -0.000753017    0.004132260    0.001638455
+      8        1           0.001026634   -0.002687136   -0.003303135
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.011407260 RMS     0.005571982
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.008701354 RMS     0.002961443
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01363   0.05281   0.05972   0.06020   0.15161
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18937   0.21539
+     Eigenvalues ---    0.34504   0.41182   0.46429   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.96704017D-03 EMin= 1.36297946D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06115633 RMS(Int)=  0.00300463
+ Iteration  2 RMS(Cart)=  0.00284172 RMS(Int)=  0.00061684
+ Iteration  3 RMS(Cart)=  0.00000484 RMS(Int)=  0.00061683
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00061683
+ Iteration  1 RMS(Cart)=  0.00000723 RMS(Int)=  0.00001127
+ Iteration  2 RMS(Cart)=  0.00000425 RMS(Int)=  0.00001256
+ Iteration  3 RMS(Cart)=  0.00000249 RMS(Int)=  0.00001430
+ Iteration  4 RMS(Cart)=  0.00000146 RMS(Int)=  0.00001555
+ Iteration  5 RMS(Cart)=  0.00000086 RMS(Int)=  0.00001635
+ ClnCor:  largest displacement from symmetrization is 2.05D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91015   0.00040   0.00000   0.00389   0.00389   2.91404
+    R2        2.05048   0.00010   0.00000  -0.00076  -0.00076   2.04973
+    R3        2.05050   0.00138   0.00000  -0.00062  -0.00062   2.04988
+    R4        2.04913  -0.00146   0.00000  -0.00016  -0.00016   2.04897
+    R5        2.05048   0.00010   0.00000  -0.00076  -0.00076   2.04973
+    R6        2.05050   0.00138   0.00000  -0.00062  -0.00062   2.04988
+    R7        2.04913  -0.00146   0.00000  -0.00016  -0.00016   2.04897
+    A1        1.95037   0.00062   0.00000   0.00126   0.00005   1.95041
+    A2        1.91224   0.00258   0.00000   0.03106   0.03070   1.94294
+    A3        1.98329  -0.00295   0.00000  -0.02677  -0.02728   1.95602
+    A4        1.80054   0.00363   0.00000   0.05670   0.05569   1.85623
+    A5        1.93558  -0.00321   0.00000  -0.05172  -0.05296   1.88262
+    A6        1.87098   0.00008   0.00000  -0.00067  -0.00036   1.87063
+    A7        1.95037   0.00062   0.00000   0.00126   0.00005   1.95041
+    A8        1.91224   0.00258   0.00000   0.03106   0.03070   1.94294
+    A9        1.98329  -0.00295   0.00000  -0.02677  -0.02728   1.95602
+   A10        1.80054   0.00363   0.00000   0.05670   0.05569   1.85623
+   A11        1.93558  -0.00321   0.00000  -0.05172  -0.05296   1.88262
+   A12        1.87098   0.00008   0.00000  -0.00067  -0.00036   1.87063
+    D1        2.09439  -0.00870   0.00000   0.00000   0.00001   2.09440
+    D2       -2.20434  -0.00241   0.00000   0.08798   0.08834  -2.11600
+    D3       -0.11219  -0.00243   0.00000   0.09143   0.09105  -0.02114
+    D4       -2.20434  -0.00241   0.00000   0.08798   0.08834  -2.11600
+    D5       -0.21989   0.00388   0.00000   0.17595   0.17667  -0.04322
+    D6        1.87226   0.00386   0.00000   0.17941   0.17938   2.05164
+    D7       -0.11219  -0.00243   0.00000   0.09143   0.09105  -0.02114
+    D8        1.87226   0.00386   0.00000   0.17941   0.17938   2.05164
+    D9       -2.31877   0.00384   0.00000   0.18287   0.18209  -2.13669
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003234     0.000450     NO
+ RMS     Force            0.001522     0.000300     NO
+ Maximum Displacement     0.138266     0.001800     NO
+ RMS     Displacement     0.061324     0.001200     NO
+ Predicted change in Energy=-1.745456D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.021023    0.000462   -0.005662
+      2          6           0       -1.521023   -0.000462   -0.005662
+      3          1           0        0.422438    0.873179   -0.509383
+      4          1           0        0.415439    0.022536    1.004600
+      5          1           0        0.428977   -0.879911   -0.489555
+      6          1           0       -1.922438   -0.873179   -0.509383
+      7          1           0       -1.915439   -0.022536    1.004600
+      8          1           0       -1.928977    0.879911   -0.489555
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.542046   0.000000
+     3  H    1.084668   2.189526   0.000000
+     4  H    1.084749   2.184271   1.736602   0.000000
+     5  H    1.084267   2.193190   1.753215   1.745592   0.000000
+     6  H    2.189526   1.084668   2.923732   2.925768   2.351508
+     7  H    2.184271   1.084749   2.925768   2.331314   2.909274
+     8  H    2.193190   1.084267   2.351508   2.909274   2.942264
+                    6          7          8
+     6  H    0.000000
+     7  H    1.736602   0.000000
+     8  H    1.753215   1.745592   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.771023   -0.002516
+      2          6           0       -0.000000   -0.771023   -0.002516
+      3          1           0       -0.872476    1.172961   -0.506238
+      4          1           0       -0.021837    1.165452    1.007745
+      5          1           0        0.880618    1.178449   -0.486409
+      6          1           0        0.872476   -1.172961   -0.506238
+      7          1           0        0.021837   -1.165452    1.007745
+      8          1           0       -0.880618   -1.178449   -0.486409
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3232324          19.7272926          19.6828686
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2046786079 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999987    0.000000    0.000000    0.005144 Ang=   0.59 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239276085     A.U. after    9 cycles
+            NFock=  9  Conv=0.42D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000324223    0.002090383    0.002137819
+      2        6           0.000324223   -0.002090383    0.002137819
+      3        1          -0.000198891   -0.000854777   -0.001741457
+      4        1          -0.000063964   -0.000850851    0.000293772
+      5        1          -0.000233344    0.000349557   -0.000690134
+      6        1           0.000198891    0.000854777   -0.001741457
+      7        1           0.000063964    0.000850851    0.000293772
+      8        1           0.000233344   -0.000349557   -0.000690134
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002137819 RMS     0.001092216
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001664404 RMS     0.000592706
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.76D-03 DEPred=-1.75D-03 R= 1.01D+00
+ TightC=F SS=  1.41D+00  RLast= 4.20D-01 DXNew= 2.1585D+00 1.2590D+00
+ Trust test= 1.01D+00 RLast= 4.20D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01346   0.05593   0.05733   0.05973   0.15164
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18918   0.21546
+     Eigenvalues ---    0.34578   0.41184   0.46359   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-7.34196680D-06 EMin= 1.34621765D-02
+ Quartic linear search produced a step of  0.23499.
+ Iteration  1 RMS(Cart)=  0.01473229 RMS(Int)=  0.00024641
+ Iteration  2 RMS(Cart)=  0.00016297 RMS(Int)=  0.00017968
+ Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00017968
+ Iteration  1 RMS(Cart)=  0.00000448 RMS(Int)=  0.00000699
+ Iteration  2 RMS(Cart)=  0.00000264 RMS(Int)=  0.00000779
+ Iteration  3 RMS(Cart)=  0.00000155 RMS(Int)=  0.00000887
+ Iteration  4 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000965
+ ClnCor:  largest displacement from symmetrization is 7.09D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91404  -0.00082   0.00091  -0.00265  -0.00173   2.91231
+    R2        2.04973   0.00005  -0.00018   0.00015  -0.00003   2.04970
+    R3        2.04988   0.00023  -0.00015  -0.00005  -0.00019   2.04969
+    R4        2.04897  -0.00006  -0.00004   0.00064   0.00060   2.04957
+    R5        2.04973   0.00005  -0.00018   0.00015  -0.00003   2.04970
+    R6        2.04988   0.00023  -0.00015  -0.00005  -0.00019   2.04969
+    R7        2.04897  -0.00006  -0.00004   0.00064   0.00060   2.04957
+    A1        1.95041  -0.00024   0.00001  -0.00182  -0.00216   1.94825
+    A2        1.94294   0.00026   0.00721  -0.00106   0.00605   1.94899
+    A3        1.95602  -0.00062  -0.00641  -0.00039  -0.00695   1.94906
+    A4        1.85623   0.00094   0.01309   0.00187   0.01468   1.87091
+    A5        1.88262  -0.00045  -0.01244   0.00095  -0.01187   1.87074
+    A6        1.87063   0.00018  -0.00008   0.00072   0.00072   1.87135
+    A7        1.95041  -0.00024   0.00001  -0.00182  -0.00216   1.94825
+    A8        1.94294   0.00026   0.00721  -0.00106   0.00605   1.94899
+    A9        1.95602  -0.00062  -0.00641  -0.00039  -0.00695   1.94906
+   A10        1.85623   0.00094   0.01309   0.00187   0.01468   1.87091
+   A11        1.88262  -0.00045  -0.01244   0.00095  -0.01187   1.87074
+   A12        1.87063   0.00018  -0.00008   0.00072   0.00072   1.87135
+    D1        2.09440  -0.00166   0.00000   0.00000   0.00000   2.09440
+    D2       -2.11600  -0.00046   0.02076   0.00044   0.02130  -2.09471
+    D3       -0.02114  -0.00047   0.02140   0.00036   0.02163   0.00049
+    D4       -2.11600  -0.00046   0.02076   0.00044   0.02130  -2.09471
+    D5       -0.04322   0.00075   0.04152   0.00088   0.04260  -0.00063
+    D6        2.05164   0.00074   0.04215   0.00080   0.04293   2.09457
+    D7       -0.02114  -0.00047   0.02140   0.00036   0.02163   0.00049
+    D8        2.05164   0.00074   0.04215   0.00080   0.04293   2.09457
+    D9       -2.13669   0.00072   0.04279   0.00071   0.04327  -2.09342
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000820     0.000450     NO
+ RMS     Force            0.000340     0.000300     NO
+ Maximum Displacement     0.033900     0.001800     NO
+ RMS     Displacement     0.014747     0.001200     NO
+ Predicted change in Energy=-6.877363D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020560    0.002817    0.000133
+      2          6           0       -1.520560   -0.002817    0.000133
+      3          1           0        0.417119    0.877488   -0.504015
+      4          1           0        0.421057    0.004597    1.008130
+      5          1           0        0.424295   -0.868343   -0.504249
+      6          1           0       -1.917119   -0.877488   -0.504015
+      7          1           0       -1.921057   -0.004597    1.008130
+      8          1           0       -1.924295    0.868343   -0.504249
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541130   0.000000
+     3  H    1.084654   2.187167   0.000000
+     4  H    1.084647   2.187690   1.746006   0.000000
+     5  H    1.084584   2.187692   1.745846   1.746232   0.000000
+     6  H    2.187167   1.084654   2.920378   2.920911   2.341431
+     7  H    2.187690   1.084647   2.920911   2.342133   2.921305
+     8  H    2.187692   1.084584   2.341431   2.921305   2.920950
+                    6          7          8
+     6  H    0.000000
+     7  H    1.746006   0.000000
+     8  H    1.745846   1.746232   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.770565    0.000059
+      2          6           0       -0.000000   -0.770565    0.000059
+      3          1           0       -0.873216    1.170319   -0.504089
+      4          1           0       -0.000316    1.171066    1.008056
+      5          1           0        0.872630    1.171112   -0.504323
+      6          1           0        0.873216   -1.170319   -0.504089
+      7          1           0        0.000316   -1.171066    1.008056
+      8          1           0       -0.872630   -1.171112   -0.504323
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2431526          19.7322961          19.7313102
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2173494457 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999999   -0.000000    0.000000    0.001036 Ang=   0.12 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2239966359     A.U. after    9 cycles
+            NFock=  9  Conv=0.10D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000048474    0.000184127   -0.000026783
+      2        6           0.000048474   -0.000184127   -0.000026783
+      3        1           0.000043965   -0.000010541    0.000023088
+      4        1          -0.000002503   -0.000029110   -0.000019939
+      5        1          -0.000006215   -0.000043993    0.000023634
+      6        1          -0.000043965    0.000010541    0.000023088
+      7        1           0.000002503    0.000029110   -0.000019939
+      8        1           0.000006215    0.000043993    0.000023634
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000184127 RMS     0.000060091
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000084395 RMS     0.000031440
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    31 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.90D-05 DEPred=-6.88D-05 R= 1.00D+00
+ TightC=F SS=  1.41D+00  RLast= 1.01D-01 DXNew= 2.1585D+00 3.0170D-01
+ Trust test= 1.00D+00 RLast= 1.01D-01 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01339   0.05671   0.05678   0.05979   0.15178
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18923   0.21541
+     Eigenvalues ---    0.34589   0.41184   0.46380   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.32913946D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99507    0.00493
+ Iteration  1 RMS(Cart)=  0.00025834 RMS(Int)=  0.00000019
+ Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000018
+ Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000082
+ ClnCor:  largest displacement from symmetrization is 2.24D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91231  -0.00001   0.00001  -0.00011  -0.00010   2.91221
+    R2        2.04970  -0.00000   0.00000  -0.00001  -0.00001   2.04969
+    R3        2.04969  -0.00002   0.00000  -0.00003  -0.00003   2.04965
+    R4        2.04957   0.00002  -0.00000   0.00006   0.00005   2.04962
+    R5        2.04970  -0.00000   0.00000  -0.00001  -0.00001   2.04969
+    R6        2.04969  -0.00002   0.00000  -0.00003  -0.00003   2.04965
+    R7        2.04957   0.00002  -0.00000   0.00006   0.00005   2.04962
+    A1        1.94825   0.00008   0.00001   0.00056   0.00057   1.94882
+    A2        1.94899  -0.00001  -0.00003  -0.00013  -0.00015   1.94884
+    A3        1.94906  -0.00004   0.00003  -0.00025  -0.00022   1.94884
+    A4        1.87091  -0.00003  -0.00007   0.00006  -0.00001   1.87090
+    A5        1.87074  -0.00000   0.00006   0.00012   0.00017   1.87092
+    A6        1.87135  -0.00001  -0.00000  -0.00037  -0.00037   1.87098
+    A7        1.94825   0.00008   0.00001   0.00056   0.00057   1.94882
+    A8        1.94899  -0.00001  -0.00003  -0.00013  -0.00015   1.94884
+    A9        1.94906  -0.00004   0.00003  -0.00025  -0.00022   1.94884
+   A10        1.87091  -0.00003  -0.00007   0.00006  -0.00001   1.87090
+   A11        1.87074  -0.00000   0.00006   0.00012   0.00017   1.87092
+   A12        1.87135  -0.00001  -0.00000  -0.00037  -0.00037   1.87098
+    D1        2.09440   0.00001  -0.00000   0.00000  -0.00000   2.09440
+    D2       -2.09471   0.00003  -0.00011   0.00037   0.00026  -2.09444
+    D3        0.00049  -0.00002  -0.00011  -0.00036  -0.00047   0.00003
+    D4       -2.09471   0.00003  -0.00011   0.00037   0.00026  -2.09444
+    D5       -0.00063   0.00004  -0.00021   0.00074   0.00053  -0.00010
+    D6        2.09457  -0.00000  -0.00021   0.00001  -0.00020   2.09437
+    D7        0.00049  -0.00002  -0.00011  -0.00036  -0.00047   0.00003
+    D8        2.09457  -0.00000  -0.00021   0.00001  -0.00020   2.09437
+    D9       -2.09342  -0.00005  -0.00021  -0.00072  -0.00093  -2.09435
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000084     0.000450     YES
+ RMS     Force            0.000032     0.000300     YES
+ Maximum Displacement     0.000597     0.001800     YES
+ RMS     Displacement     0.000258     0.001200     YES
+ Predicted change in Energy=-1.164425D-07
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5411         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0846         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0846         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.6265         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.6691         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.673          -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.1955         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.1857         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.2205         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.6265         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.6691         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.673          -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.1955         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.1857         -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.2205         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            120.0003         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)           -120.0178         -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)              0.0282         -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)           -120.0178         -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)             -0.0359         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)            120.0101         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)              0.0282         -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)            120.0101         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)           -119.944          -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01622180 RMS(Int)=  0.02528540
+ Iteration  2 RMS(Cart)=  0.00045496 RMS(Int)=  0.02528155
+ Iteration  3 RMS(Cart)=  0.00001266 RMS(Int)=  0.02528154
+ Iteration  4 RMS(Cart)=  0.00000028 RMS(Int)=  0.02528154
+ Iteration  1 RMS(Cart)=  0.00958298 RMS(Int)=  0.01484905
+ Iteration  2 RMS(Cart)=  0.00564779 RMS(Int)=  0.01654929
+ Iteration  3 RMS(Cart)=  0.00332238 RMS(Int)=  0.01884246
+ Iteration  4 RMS(Cart)=  0.00195220 RMS(Int)=  0.02049014
+ Iteration  5 RMS(Cart)=  0.00114630 RMS(Int)=  0.02153580
+ Iteration  6 RMS(Cart)=  0.00067281 RMS(Int)=  0.02217231
+ Iteration  7 RMS(Cart)=  0.00039481 RMS(Int)=  0.02255292
+ Iteration  8 RMS(Cart)=  0.00023164 RMS(Int)=  0.02277853
+ Iteration  9 RMS(Cart)=  0.00013589 RMS(Int)=  0.02291166
+ Iteration 10 RMS(Cart)=  0.00007972 RMS(Int)=  0.02299002
+ Iteration 11 RMS(Cart)=  0.00004677 RMS(Int)=  0.02303608
+ Iteration 12 RMS(Cart)=  0.00002743 RMS(Int)=  0.02306312
+ Iteration 13 RMS(Cart)=  0.00001609 RMS(Int)=  0.02307900
+ Iteration 14 RMS(Cart)=  0.00000944 RMS(Int)=  0.02308832
+ Iteration 15 RMS(Cart)=  0.00000554 RMS(Int)=  0.02309378
+ Iteration 16 RMS(Cart)=  0.00000325 RMS(Int)=  0.02309699
+ Iteration 17 RMS(Cart)=  0.00000191 RMS(Int)=  0.02309887
+ Iteration 18 RMS(Cart)=  0.00000112 RMS(Int)=  0.02309997
+ Iteration 19 RMS(Cart)=  0.00000066 RMS(Int)=  0.02310062
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020503   -0.008039   -0.026146
+      2          6           0       -1.520503    0.008039   -0.026146
+      3          1           0        0.431768    0.901125   -0.452076
+      4          1           0        0.389115   -0.004193    0.993969
+      5          1           0        0.442878   -0.878857   -0.515748
+      6          1           0       -1.931768   -0.901125   -0.452076
+      7          1           0       -1.889115    0.004193    0.993969
+      8          1           0       -1.942878    0.878857   -0.515748
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541090   0.000000
+     3  H    1.084958   2.188694   0.000000
+     4  H    1.084677   2.165047   1.706595   0.000000
+     5  H    1.084635   2.209334   1.781155   1.745615   0.000000
+     6  H    2.188694   1.084958   2.972273   2.877852   2.375603
+     7  H    2.165047   1.084677   2.877852   2.278246   2.914998
+     8  H    2.209334   1.084635   2.375603   2.914998   2.963340
+                    6          7          8
+     6  H    0.000000
+     7  H    1.706595   0.000000
+     8  H    1.781155   1.745615   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770545   -0.011620
+      2          6           0       -0.000000   -0.770545   -0.011620
+      3          1           0       -0.913405    1.172302   -0.437551
+      4          1           0       -0.007691    1.139097    1.008495
+      5          1           0        0.866364    1.201982   -0.501222
+      6          1           0        0.913405   -1.172302   -0.437551
+      7          1           0        0.007691   -1.139097    1.008495
+      8          1           0       -0.866364   -1.201982   -0.501222
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.3182747          19.8245418          19.6324062
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2179606315 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.22D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999989   -0.000000   -0.000000   -0.004779 Ang=  -0.55 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2225011541     A.U. after    9 cycles
+            NFock=  9  Conv=0.34D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000117693    0.008045231    0.009045940
+      2        6          -0.000117693   -0.008045231    0.009045940
+      3        1           0.000189012   -0.003354904   -0.007165749
+      4        1           0.000660066   -0.004279521    0.001196468
+      5        1          -0.000926500    0.003036002   -0.003076658
+      6        1          -0.000189012    0.003354904   -0.007165749
+      7        1          -0.000660066    0.004279521    0.001196468
+      8        1           0.000926500   -0.003036002   -0.003076658
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009045940 RMS     0.004554583
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.007075083 RMS     0.002541099
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01335   0.05330   0.05965   0.05973   0.15179
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18942   0.21519
+     Eigenvalues ---    0.34600   0.41184   0.46380   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478461000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.02243378D-03 EMin= 1.33515662D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06257968 RMS(Int)=  0.00315044
+ Iteration  2 RMS(Cart)=  0.00294880 RMS(Int)=  0.00063980
+ Iteration  3 RMS(Cart)=  0.00000477 RMS(Int)=  0.00063979
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063979
+ Iteration  1 RMS(Cart)=  0.00001103 RMS(Int)=  0.00001694
+ Iteration  2 RMS(Cart)=  0.00000648 RMS(Int)=  0.00001889
+ Iteration  3 RMS(Cart)=  0.00000381 RMS(Int)=  0.00002151
+ Iteration  4 RMS(Cart)=  0.00000224 RMS(Int)=  0.00002339
+ Iteration  5 RMS(Cart)=  0.00000131 RMS(Int)=  0.00002459
+ Iteration  6 RMS(Cart)=  0.00000077 RMS(Int)=  0.00002531
+ ClnCor:  largest displacement from symmetrization is 2.15D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91224   0.00000   0.00000   0.00055   0.00055   2.91278
+    R2        2.05027   0.00007   0.00000  -0.00064  -0.00064   2.04963
+    R3        2.04974   0.00133   0.00000  -0.00034  -0.00034   2.04940
+    R4        2.04966  -0.00141   0.00000   0.00010   0.00010   2.04976
+    R5        2.05027   0.00007   0.00000  -0.00064  -0.00064   2.04963
+    R6        2.04974   0.00133   0.00000  -0.00034  -0.00034   2.04940
+    R7        2.04966  -0.00141   0.00000   0.00010   0.00010   2.04976
+    A1        1.95013   0.00030   0.00000   0.00043  -0.00082   1.94931
+    A2        1.91748   0.00217   0.00000   0.03039   0.03002   1.94750
+    A3        1.97988  -0.00245   0.00000  -0.02823  -0.02877   1.95112
+    A4        1.81051   0.00319   0.00000   0.05836   0.05735   1.86786
+    A5        1.92619  -0.00272   0.00000  -0.05226  -0.05358   1.87261
+    A6        1.87029   0.00009   0.00000   0.00017   0.00049   1.87078
+    A7        1.95013   0.00030   0.00000   0.00043  -0.00082   1.94931
+    A8        1.91748   0.00217   0.00000   0.03039   0.03002   1.94750
+    A9        1.97988  -0.00245   0.00000  -0.02823  -0.02877   1.95112
+   A10        1.81051   0.00319   0.00000   0.05836   0.05735   1.86786
+   A11        1.92619  -0.00272   0.00000  -0.05226  -0.05358   1.87261
+   A12        1.87029   0.00009   0.00000   0.00017   0.00049   1.87078
+    D1        2.26892  -0.00708   0.00000   0.00000   0.00001   2.26893
+    D2       -2.01467  -0.00169   0.00000   0.08994   0.09030  -1.92437
+    D3        0.07804  -0.00168   0.00000   0.09285   0.09245   0.17049
+    D4       -2.01467  -0.00169   0.00000   0.08994   0.09030  -1.92437
+    D5       -0.01508   0.00369   0.00000   0.17987   0.18060   0.16552
+    D6        2.07764   0.00371   0.00000   0.18279   0.18274   2.26038
+    D7        0.07804  -0.00168   0.00000   0.09285   0.09245   0.17049
+    D8        2.07764   0.00371   0.00000   0.18279   0.18274   2.26038
+    D9       -2.11283   0.00372   0.00000   0.18571   0.18488  -1.92795
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003148     0.000450     NO
+ RMS     Force            0.001487     0.000300     NO
+ Maximum Displacement     0.144072     0.001800     NO
+ RMS     Displacement     0.062739     0.001200     NO
+ Predicted change in Energy=-1.787579D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.020687    0.001931   -0.001179
+      2          6           0       -1.520687   -0.001931   -0.001179
+      3          1           0        0.419203    0.916353   -0.427111
+      4          1           0        0.419837   -0.080433    1.003821
+      5          1           0        0.425412   -0.824422   -0.575532
+      6          1           0       -1.919203   -0.916353   -0.427111
+      7          1           0       -1.919837    0.080433    1.003821
+      8          1           0       -1.925412    0.824422   -0.575532
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.541379   0.000000
+     3  H    1.084620   2.188112   0.000000
+     4  H    1.084495   2.186737   1.743889   0.000000
+     5  H    1.084686   2.189447   1.747102   1.745826   0.000000
+     6  H    2.188112   1.084620   2.971019   2.866607   2.351106
+     7  H    2.186737   1.084495   2.866607   2.345198   2.968723
+     8  H    2.189447   1.084686   2.351106   2.968723   2.871422
+                    6          7          8
+     6  H    0.000000
+     7  H    1.743889   0.000000
+     8  H    1.747102   1.745826   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770689   -0.000524
+      2          6           0       -0.000000   -0.770689   -0.000524
+      3          1           0       -0.913420    1.171495   -0.426456
+      4          1           0        0.083363    1.169632    1.004476
+      5          1           0        0.827365    1.173343   -0.574877
+      6          1           0        0.913420   -1.171495   -0.426456
+      7          1           0       -0.083363   -1.169632    1.004476
+      8          1           0       -0.827365   -1.173343   -0.574877
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2828834          19.7257063          19.7187330
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2128919533 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    0.999990    0.000000    0.000000    0.004395 Ang=   0.50 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251503.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2242794853     A.U. after    9 cycles
+            NFock=  9  Conv=0.40D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000405461    0.000366191    0.000285617
+      2        6           0.000405461   -0.000366191    0.000285617
+      3        1          -0.000166690    0.000241747    0.000153693
+      4        1          -0.000067074   -0.000797806    0.000179872
+      5        1          -0.000260635    0.000370229   -0.000619182
+      6        1           0.000166690   -0.000241747    0.000153693
+      7        1           0.000067074    0.000797806    0.000179872
+      8        1           0.000260635   -0.000370229   -0.000619182
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000797806 RMS     0.000382062
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000899405 RMS     0.000328633
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.78D-03 DEPred=-1.79D-03 R= 9.95D-01
+ TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 2.1585D+00 1.2825D+00
+ Trust test= 9.95D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01349   0.05653   0.05685   0.05977   0.15172
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18924   0.21519
+     Eigenvalues ---    0.34635   0.41185   0.46319   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-6.24464982D-06 EMin= 1.34908911D-02
+ Quartic linear search produced a step of  0.21563.
+ Iteration  1 RMS(Cart)=  0.01376606 RMS(Int)=  0.00022435
+ Iteration  2 RMS(Cart)=  0.00014123 RMS(Int)=  0.00016877
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00016877
+ Iteration  1 RMS(Cart)=  0.00000469 RMS(Int)=  0.00000720
+ Iteration  2 RMS(Cart)=  0.00000276 RMS(Int)=  0.00000802
+ Iteration  3 RMS(Cart)=  0.00000162 RMS(Int)=  0.00000914
+ Iteration  4 RMS(Cart)=  0.00000095 RMS(Int)=  0.00000994
+ ClnCor:  largest displacement from symmetrization is 6.56D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91278  -0.00090   0.00012  -0.00269  -0.00257   2.91021
+    R2        2.04963   0.00008  -0.00014   0.00025   0.00011   2.04974
+    R3        2.04940   0.00020  -0.00007  -0.00004  -0.00011   2.04928
+    R4        2.04976  -0.00005   0.00002   0.00058   0.00060   2.05036
+    R5        2.04963   0.00008  -0.00014   0.00025   0.00011   2.04974
+    R6        2.04940   0.00020  -0.00007  -0.00004  -0.00011   2.04928
+    R7        2.04976  -0.00005   0.00002   0.00058   0.00060   2.05036
+    A1        1.94931  -0.00019  -0.00018  -0.00111  -0.00161   1.94769
+    A2        1.94750  -0.00004   0.00647  -0.00094   0.00544   1.95294
+    A3        1.95112  -0.00036  -0.00620  -0.00099  -0.00734   1.94378
+    A4        1.86786   0.00032   0.01237   0.00140   0.01351   1.88137
+    A5        1.87261   0.00012  -0.01155   0.00111  -0.01081   1.86180
+    A6        1.87078   0.00020   0.00011   0.00077   0.00097   1.87175
+    A7        1.94931  -0.00019  -0.00018  -0.00111  -0.00161   1.94769
+    A8        1.94750  -0.00004   0.00647  -0.00094   0.00544   1.95294
+    A9        1.95112  -0.00036  -0.00620  -0.00099  -0.00734   1.94378
+   A10        1.86786   0.00032   0.01237   0.00140   0.01351   1.88137
+   A11        1.87261   0.00012  -0.01155   0.00111  -0.01081   1.86180
+   A12        1.87078   0.00020   0.00011   0.00077   0.00097   1.87175
+    D1        2.26893   0.00004   0.00000   0.00000   0.00000   2.26893
+    D2       -1.92437   0.00030   0.01947   0.00039   0.01995  -1.90442
+    D3        0.17049   0.00028   0.01993   0.00004   0.01986   0.19035
+    D4       -1.92437   0.00030   0.01947   0.00039   0.01995  -1.90442
+    D5        0.16552   0.00055   0.03894   0.00077   0.03990   0.20542
+    D6        2.26038   0.00053   0.03940   0.00043   0.03981   2.30019
+    D7        0.17049   0.00028   0.01993   0.00004   0.01986   0.19035
+    D8        2.26038   0.00053   0.03940   0.00043   0.03981   2.30019
+    D9       -1.92795   0.00051   0.03987   0.00008   0.03973  -1.88822
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000899     0.000450     NO
+ RMS     Force            0.000334     0.000300     NO
+ Maximum Displacement     0.031688     0.001800     NO
+ RMS     Displacement     0.013779     0.001200     NO
+ Predicted change in Energy=-6.062998D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019999    0.003909    0.004471
+      2          6           0       -1.519999   -0.003909    0.004471
+      3          1           0        0.414553    0.919978   -0.421756
+      4          1           0        0.424917   -0.097201    1.005379
+      5          1           0        0.419519   -0.812478   -0.588094
+      6          1           0       -1.914553   -0.919978   -0.421756
+      7          1           0       -1.924917    0.097201    1.005379
+      8          1           0       -1.919519    0.812478   -0.588094
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.540019   0.000000
+     3  H    1.084677   2.185802   0.000000
+     4  H    1.084435   2.189342   1.752563   0.000000
+     5  H    1.085006   2.183266   1.740430   1.746656   0.000000
+     6  H    2.185802   1.084677   2.968194   2.861258   2.342459
+     7  H    2.189342   1.084435   2.861258   2.357861   2.977088
+     8  H    2.183266   1.085006   2.342459   2.977088   2.848084
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752563   0.000000
+     8  H    1.740430   1.746656   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.770009    0.001987
+      2          6           0       -0.000000   -0.770009    0.001987
+      3          1           0       -0.914054    1.169209   -0.424240
+      4          1           0        0.103165    1.174408    1.002895
+      5          1           0        0.818405    1.165379   -0.590578
+      6          1           0        0.914054   -1.169209   -0.424240
+      7          1           0       -0.103165   -1.174408    1.002895
+      8          1           0       -0.818405   -1.165379   -0.590578
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1917507          19.7733940          19.7443100
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2307692640 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.25D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000871 Ang=   0.10 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2243400256     A.U. after    8 cycles
+            NFock=  8  Conv=0.92D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000050077   -0.001113162   -0.001825169
+      2        6           0.000050077    0.001113162   -0.001825169
+      3        1           0.000040165    0.000841563    0.001840601
+      4        1           0.000009518   -0.000024144   -0.000034110
+      5        1          -0.000001839   -0.000048924    0.000018677
+      6        1          -0.000040165   -0.000841563    0.001840601
+      7        1          -0.000009518    0.000024144   -0.000034110
+      8        1           0.000001839    0.000048924    0.000018677
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001840601 RMS     0.000850251
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001580494 RMS     0.000466283
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    32 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -6.05D-05 DEPred=-6.06D-05 R= 9.99D-01
+ TightC=F SS=  1.41D+00  RLast= 9.33D-02 DXNew= 2.1585D+00 2.7992D-01
+ Trust test= 9.99D-01 RLast= 9.33D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01350   0.05630   0.05731   0.05988   0.15187
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18916   0.21502
+     Eigenvalues ---    0.34656   0.41185   0.46345   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-2.14534203D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99656    0.00344
+ Iteration  1 RMS(Cart)=  0.00021351 RMS(Int)=  0.00000024
+ Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000023
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000098
+ ClnCor:  largest displacement from symmetrization is 3.53D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91021  -0.00000   0.00001  -0.00010  -0.00009   2.91012
+    R2        2.04974   0.00000  -0.00000   0.00000   0.00000   2.04974
+    R3        2.04928  -0.00003   0.00000  -0.00005  -0.00005   2.04924
+    R4        2.05036   0.00003  -0.00000   0.00006   0.00006   2.05043
+    R5        2.04974   0.00000  -0.00000   0.00000   0.00000   2.04974
+    R6        2.04928  -0.00003   0.00000  -0.00005  -0.00005   2.04924
+    R7        2.05036   0.00003  -0.00000   0.00006   0.00006   2.05043
+    A1        1.94769   0.00007   0.00001   0.00051   0.00052   1.94821
+    A2        1.95294  -0.00027  -0.00002  -0.00001  -0.00003   1.95291
+    A3        1.94378   0.00025   0.00003  -0.00022  -0.00020   1.94358
+    A4        1.88137  -0.00055  -0.00005  -0.00001  -0.00005   1.88132
+    A5        1.86180   0.00053   0.00004   0.00011   0.00015   1.86195
+    A6        1.87175  -0.00002  -0.00000  -0.00040  -0.00040   1.87135
+    A7        1.94769   0.00007   0.00001   0.00051   0.00052   1.94821
+    A8        1.95294  -0.00027  -0.00002  -0.00001  -0.00003   1.95291
+    A9        1.94378   0.00025   0.00003  -0.00022  -0.00020   1.94358
+   A10        1.88137  -0.00055  -0.00005  -0.00001  -0.00005   1.88132
+   A11        1.86180   0.00053   0.00004   0.00011   0.00015   1.86195
+   A12        1.87175  -0.00002  -0.00000  -0.00040  -0.00040   1.87135
+    D1        2.26893   0.00158  -0.00000   0.00000  -0.00000   2.26893
+    D2       -1.90442   0.00073  -0.00007   0.00034   0.00027  -1.90415
+    D3        0.19035   0.00069  -0.00007  -0.00033  -0.00040   0.18995
+    D4       -1.90442   0.00073  -0.00007   0.00034   0.00027  -1.90415
+    D5        0.20542  -0.00011  -0.00014   0.00068   0.00054   0.20596
+    D6        2.30019  -0.00015  -0.00014   0.00001  -0.00013   2.30006
+    D7        0.19035   0.00069  -0.00007  -0.00033  -0.00040   0.18995
+    D8        2.30019  -0.00015  -0.00014   0.00001  -0.00013   2.30006
+    D9       -1.88822  -0.00019  -0.00014  -0.00067  -0.00080  -1.88903
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000077     0.000450     YES
+ RMS     Force            0.000031     0.000300     YES
+ Maximum Displacement     0.000505     0.001800     YES
+ RMS     Displacement     0.000213     0.001200     YES
+ Predicted change in Energy=-9.684059D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.54           -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0847         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0844         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.085          -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0847         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.085          -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5945         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.8953         -DE/DX =   -0.0003              !
+ ! A3    A(2,1,5)              111.3703         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              107.7948         -DE/DX =   -0.0006              !
+ ! A5    A(3,1,5)              106.6735         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.2434         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5945         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.8953         -DE/DX =   -0.0003              !
+ ! A9    A(1,2,8)              111.3703         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              107.7948         -DE/DX =   -0.0006              !
+ ! A11   A(6,2,8)              106.6735         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.2434         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            130.0003         -DE/DX =    0.0016              !
+ ! D2    D(3,1,2,7)           -109.1151         -DE/DX =    0.0007              !
+ ! D3    D(3,1,2,8)             10.9065         -DE/DX =    0.0007              !
+ ! D4    D(4,1,2,6)           -109.1151         -DE/DX =    0.0007              !
+ ! D5    D(4,1,2,7)             11.7695         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)            131.7911         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)             10.9065         -DE/DX =    0.0007              !
+ ! D8    D(5,1,2,7)            131.7911         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)           -108.1873         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01646696 RMS(Int)=  0.02528981
+ Iteration  2 RMS(Cart)=  0.00044149 RMS(Int)=  0.02528599
+ Iteration  3 RMS(Cart)=  0.00001275 RMS(Int)=  0.02528599
+ Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.02528599
+ Iteration  1 RMS(Cart)=  0.00972160 RMS(Int)=  0.01485899
+ Iteration  2 RMS(Cart)=  0.00572869 RMS(Int)=  0.01656036
+ Iteration  3 RMS(Cart)=  0.00337076 RMS(Int)=  0.01885618
+ Iteration  4 RMS(Cart)=  0.00198152 RMS(Int)=  0.02050697
+ Iteration  5 RMS(Cart)=  0.00116420 RMS(Int)=  0.02155539
+ Iteration  6 RMS(Cart)=  0.00068377 RMS(Int)=  0.02219407
+ Iteration  7 RMS(Cart)=  0.00040152 RMS(Int)=  0.02257627
+ Iteration  8 RMS(Cart)=  0.00023575 RMS(Int)=  0.02280301
+ Iteration  9 RMS(Cart)=  0.00013841 RMS(Int)=  0.02293690
+ Iteration 10 RMS(Cart)=  0.00008126 RMS(Int)=  0.02301578
+ Iteration 11 RMS(Cart)=  0.00004770 RMS(Int)=  0.02306217
+ Iteration 12 RMS(Cart)=  0.00002801 RMS(Int)=  0.02308943
+ Iteration 13 RMS(Cart)=  0.00001644 RMS(Int)=  0.02310545
+ Iteration 14 RMS(Cart)=  0.00000965 RMS(Int)=  0.02311486
+ Iteration 15 RMS(Cart)=  0.00000567 RMS(Int)=  0.02312038
+ Iteration 16 RMS(Cart)=  0.00000333 RMS(Int)=  0.02312362
+ Iteration 17 RMS(Cart)=  0.00000195 RMS(Int)=  0.02312553
+ Iteration 18 RMS(Cart)=  0.00000115 RMS(Int)=  0.02312665
+ Iteration 19 RMS(Cart)=  0.00000067 RMS(Int)=  0.02312730
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019973   -0.005068   -0.022850
+      2          6           0       -1.519973    0.005068   -0.022850
+      3          1           0        0.427016    0.939711   -0.367692
+      4          1           0        0.391995   -0.104364    0.990953
+      5          1           0        0.441072   -0.821444   -0.600411
+      6          1           0       -1.927016   -0.939711   -0.367692
+      7          1           0       -1.891995    0.104364    0.990953
+      8          1           0       -1.941072    0.821444   -0.600411
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.539979   0.000000
+     3  H    1.084992   2.187061   0.000000
+     4  H    1.084462   2.166886   1.713836   0.000000
+     5  H    1.085067   2.205083   1.776520   1.746153   0.000000
+     6  H    2.187061   1.084992   3.012257   2.814521   2.382432
+     7  H    2.166886   1.084462   2.814521   2.293509   2.971996
+     8  H    2.205083   1.085067   2.382432   2.971996   2.893733
+                    6          7          8
+     6  H    0.000000
+     7  H    1.713836   0.000000
+     8  H    1.776520   1.746153   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769989   -0.010156
+      2          6           0       -0.000000   -0.769989   -0.010156
+      3          1           0       -0.947437    1.170805   -0.354997
+      4          1           0        0.096846    1.142658    1.003647
+      5          1           0        0.813587    1.196452   -0.587716
+      6          1           0        0.947437   -1.170805   -0.354997
+      7          1           0       -0.096846   -1.142658    1.003647
+      8          1           0       -0.813587   -1.196452   -0.587716
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.2434282          19.8248932          19.6861293
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2299192207 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.24D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    0.999992   -0.000000   -0.000000   -0.003953 Ang=  -0.45 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2235198407     A.U. after    9 cycles
+            NFock=  9  Conv=0.33D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000101016    0.005117048    0.007561806
+      2        6           0.000101016   -0.005117048    0.007561806
+      3        1           0.000008813   -0.001994387   -0.005608999
+      4        1           0.000538775   -0.004330757    0.000781758
+      5        1          -0.000818804    0.003340107   -0.002734565
+      6        1          -0.000008813    0.001994387   -0.005608999
+      7        1          -0.000538775    0.004330757    0.000781758
+      8        1           0.000818804   -0.003340107   -0.002734565
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.007561806 RMS     0.003626009
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005453116 RMS     0.002143482
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01347   0.05393   0.05935   0.05972   0.15198
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18933   0.21484
+     Eigenvalues ---    0.34680   0.41186   0.46345   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.93355523D-03 EMin= 1.34668011D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.06204436 RMS(Int)=  0.00309868
+ Iteration  2 RMS(Cart)=  0.00286710 RMS(Int)=  0.00062508
+ Iteration  3 RMS(Cart)=  0.00000398 RMS(Int)=  0.00062507
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062507
+ Iteration  1 RMS(Cart)=  0.00001437 RMS(Int)=  0.00002180
+ Iteration  2 RMS(Cart)=  0.00000845 RMS(Int)=  0.00002430
+ Iteration  3 RMS(Cart)=  0.00000497 RMS(Int)=  0.00002767
+ Iteration  4 RMS(Cart)=  0.00000292 RMS(Int)=  0.00003010
+ Iteration  5 RMS(Cart)=  0.00000172 RMS(Int)=  0.00003164
+ Iteration  6 RMS(Cart)=  0.00000101 RMS(Int)=  0.00003258
+ Iteration  7 RMS(Cart)=  0.00000059 RMS(Int)=  0.00003315
+ ClnCor:  largest displacement from symmetrization is 2.02D-09 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.91014  -0.00039   0.00000  -0.00287  -0.00287   2.90726
+    R2        2.05034   0.00005   0.00000  -0.00038  -0.00038   2.04996
+    R3        2.04934   0.00131   0.00000  -0.00005  -0.00005   2.04928
+    R4        2.05048  -0.00138   0.00000   0.00029   0.00029   2.05077
+    R5        2.05034   0.00005   0.00000  -0.00038  -0.00038   2.04996
+    R6        2.04934   0.00131   0.00000  -0.00005  -0.00005   2.04928
+    R7        2.05048  -0.00138   0.00000   0.00029   0.00029   2.05077
+    A1        1.94918   0.00001   0.00000  -0.00042  -0.00163   1.94755
+    A2        1.92159   0.00170   0.00000   0.02900   0.02866   1.95025
+    A3        1.97472  -0.00193   0.00000  -0.02910  -0.02963   1.94508
+    A4        1.82157   0.00277   0.00000   0.05798   0.05704   1.87861
+    A5        1.91812  -0.00225   0.00000  -0.05107  -0.05240   1.86572
+    A6        1.87086   0.00010   0.00000   0.00115   0.00146   1.87232
+    A7        1.94918   0.00001   0.00000  -0.00042  -0.00163   1.94755
+    A8        1.92159   0.00170   0.00000   0.02900   0.02866   1.95025
+    A9        1.97472  -0.00193   0.00000  -0.02910  -0.02963   1.94508
+   A10        1.82157   0.00277   0.00000   0.05798   0.05704   1.87861
+   A11        1.91812  -0.00225   0.00000  -0.05107  -0.05240   1.86572
+   A12        1.87086   0.00010   0.00000   0.00115   0.00146   1.87232
+    D1        2.44346  -0.00545   0.00000   0.00000   0.00001   2.44346
+    D2       -1.82463  -0.00099   0.00000   0.08886   0.08921  -1.73542
+    D3        0.26827  -0.00096   0.00000   0.09128   0.09087   0.35914
+    D4       -1.82463  -0.00099   0.00000   0.08886   0.08921  -1.73542
+    D5        0.19048   0.00346   0.00000   0.17771   0.17841   0.36888
+    D6        2.28337   0.00350   0.00000   0.18013   0.18007   2.46344
+    D7        0.26827  -0.00096   0.00000   0.09128   0.09087   0.35914
+    D8        2.28337   0.00350   0.00000   0.18013   0.18007   2.46344
+    D9       -1.90692   0.00354   0.00000   0.18256   0.18173  -1.72519
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.003029     0.000450     NO
+ RMS     Force            0.001448     0.000300     NO
+ Maximum Displacement     0.143728     0.001800     NO
+ RMS     Displacement     0.062184     0.001200     NO
+ Predicted change in Energy=-1.726744D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.019224    0.002834    0.002954
+      2          6           0       -1.519224   -0.002834    0.002954
+      3          1           0        0.414825    0.952173   -0.342042
+      4          1           0        0.421586   -0.180422    0.993166
+      5          1           0        0.418816   -0.762895   -0.654078
+      6          1           0       -1.914825   -0.952173   -0.342042
+      7          1           0       -1.921586    0.180422    0.993166
+      8          1           0       -1.918816    0.762895   -0.654078
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.538458   0.000000
+     3  H    1.084790   2.184400   0.000000
+     4  H    1.084434   2.186047   1.750885   0.000000
+     5  H    1.085221   2.182975   1.743227   1.747197   0.000000
+     6  H    2.184400   1.084790   3.008954   2.799499   2.362006
+     7  H    2.186047   1.084434   2.799499   2.370793   3.013427
+     8  H    2.182975   1.085221   2.362006   3.013427   2.791515
+                    6          7          8
+     6  H    0.000000
+     7  H    1.750885   0.000000
+     8  H    1.743227   1.747197   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.769229    0.001313
+      2          6           0       -0.000000   -0.769229    0.001313
+      3          1           0       -0.947876    1.168325   -0.343684
+      4          1           0        0.184737    1.170913    0.991525
+      5          1           0        0.767195    1.165997   -0.655719
+      6          1           0        0.947876   -1.168325   -0.343684
+      7          1           0       -0.184737   -1.170913    0.991525
+      8          1           0       -0.767195   -1.165997   -0.655719
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.1409059          19.8012888          19.7855985
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2478507574 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    0.999994   -0.000000   -0.000000    0.003486 Ang=   0.40 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252161081     A.U. after    9 cycles
+            NFock=  9  Conv=0.37D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000336624   -0.000643637   -0.001417684
+      2        6           0.000336624    0.000643637   -0.001417684
+      3        1          -0.000130388    0.000780864    0.001800287
+      4        1          -0.000041218   -0.000685364    0.000092236
+      5        1          -0.000242448    0.000389957   -0.000474839
+      6        1           0.000130388   -0.000780864    0.001800287
+      7        1           0.000041218    0.000685364    0.000092236
+      8        1           0.000242448   -0.000389957   -0.000474839
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001800287 RMS     0.000781102
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001410593 RMS     0.000500049
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.70D-03 DEPred=-1.73D-03 R= 9.82D-01
+ TightC=F SS=  1.41D+00  RLast= 4.21D-01 DXNew= 2.1585D+00 1.2641D+00
+ Trust test= 9.82D-01 RLast= 4.21D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01389   0.05655   0.05717   0.05992   0.15180
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18917   0.21488
+     Eigenvalues ---    0.34659   0.41185   0.46280   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-3.51109764D-06 EMin= 1.38943353D-02
+ Quartic linear search produced a step of  0.18264.
+ Iteration  1 RMS(Cart)=  0.01152142 RMS(Int)=  0.00017090
+ Iteration  2 RMS(Cart)=  0.00009785 RMS(Int)=  0.00013585
+ Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013585
+ Iteration  1 RMS(Cart)=  0.00000416 RMS(Int)=  0.00000631
+ Iteration  2 RMS(Cart)=  0.00000245 RMS(Int)=  0.00000703
+ Iteration  3 RMS(Cart)=  0.00000144 RMS(Int)=  0.00000801
+ Iteration  4 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000871
+ ClnCor:  largest displacement from symmetrization is 4.48D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90726  -0.00075  -0.00052  -0.00202  -0.00254   2.90472
+    R2        2.04996   0.00006  -0.00007   0.00018   0.00011   2.05007
+    R3        2.04928   0.00018  -0.00001  -0.00000  -0.00001   2.04927
+    R4        2.05077  -0.00008   0.00005   0.00039   0.00044   2.05121
+    R5        2.04996   0.00006  -0.00007   0.00018   0.00011   2.05007
+    R6        2.04928   0.00018  -0.00001  -0.00000  -0.00001   2.04927
+    R7        2.05077  -0.00008   0.00005   0.00039   0.00044   2.05121
+    A1        1.94755  -0.00014  -0.00030  -0.00052  -0.00108   1.94647
+    A2        1.95025  -0.00026   0.00523  -0.00065   0.00451   1.95475
+    A3        1.94508  -0.00008  -0.00541  -0.00112  -0.00665   1.93844
+    A4        1.87861  -0.00020   0.01042   0.00084   0.01106   1.88967
+    A5        1.86572   0.00056  -0.00957   0.00099  -0.00887   1.85685
+    A6        1.87232   0.00017   0.00027   0.00062   0.00096   1.87328
+    A7        1.94755  -0.00014  -0.00030  -0.00052  -0.00108   1.94647
+    A8        1.95025  -0.00026   0.00523  -0.00065   0.00451   1.95475
+    A9        1.94508  -0.00008  -0.00541  -0.00112  -0.00665   1.93844
+   A10        1.87861  -0.00020   0.01042   0.00084   0.01106   1.88967
+   A11        1.86572   0.00056  -0.00957   0.00099  -0.00887   1.85685
+   A12        1.87232   0.00017   0.00027   0.00062   0.00096   1.87328
+    D1        2.44346   0.00141   0.00000   0.00000   0.00000   2.44347
+    D2       -1.73542   0.00088   0.01629   0.00026   0.01663  -1.71879
+    D3        0.35914   0.00086   0.01660  -0.00015   0.01635   0.37549
+    D4       -1.73542   0.00088   0.01629   0.00026   0.01663  -1.71879
+    D5        0.36888   0.00034   0.03258   0.00053   0.03326   0.40215
+    D6        2.46344   0.00032   0.03289   0.00011   0.03298   2.49642
+    D7        0.35914   0.00086   0.01660  -0.00015   0.01635   0.37549
+    D8        2.46344   0.00032   0.03289   0.00011   0.03298   2.49642
+    D9       -1.72519   0.00030   0.03319  -0.00031   0.03270  -1.69249
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000751     0.000450     NO
+ RMS     Force            0.000284     0.000300     YES
+ Maximum Displacement     0.026280     0.001800     NO
+ RMS     Displacement     0.011531     0.001200     NO
+ Predicted change in Energy=-4.331153D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018545    0.004241    0.007829
+      2          6           0       -1.518545   -0.004241    0.007829
+      3          1           0        0.411335    0.954755   -0.337333
+      4          1           0        0.425866   -0.194329    0.993041
+      5          1           0        0.412850   -0.752066   -0.663537
+      6          1           0       -1.911335   -0.954755   -0.337333
+      7          1           0       -1.925866    0.194329    0.993041
+      8          1           0       -1.912850    0.752066   -0.663537
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537112   0.000000
+     3  H    1.084849   2.182485   0.000000
+     4  H    1.084427   2.188037   1.757981   0.000000
+     5  H    1.085454   2.177214   1.737714   1.747996   0.000000
+     6  H    2.182485   1.084849   3.006828   2.794753   2.355701
+     7  H    2.188037   1.084427   2.794753   2.383631   3.018196
+     8  H    2.177214   1.085454   2.355701   3.018196   2.769711
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757981   0.000000
+     8  H    1.737714   1.747996   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.768556    0.003480
+      2          6           0       -0.000000   -0.768556    0.003480
+      3          1           0       -0.948332    1.166585   -0.341682
+      4          1           0        0.200814    1.174776    0.988691
+      5          1           0        0.758471    1.158683   -0.667886
+      6          1           0        0.948332   -1.166585   -0.341682
+      7          1           0       -0.200814   -1.174776    0.988691
+      8          1           0       -0.758471   -1.158683   -0.667886
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0610966          19.8492112          19.8092003
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2656696381 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000621 Ang=   0.07 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2252591195     A.U. after    8 cycles
+            NFock=  8  Conv=0.73D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000028509   -0.001614470   -0.003173722
+      2        6           0.000028509    0.001614470   -0.003173722
+      3        1           0.000028320    0.001148608    0.003190398
+      4        1           0.000023431   -0.000015868   -0.000032301
+      5        1           0.000000031   -0.000044827    0.000015626
+      6        1          -0.000028320   -0.001148608    0.003190398
+      7        1          -0.000023431    0.000015868   -0.000032301
+      8        1          -0.000000031    0.000044827    0.000015626
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003190398 RMS     0.001419585
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002651259 RMS     0.000781288
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    33 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -4.30D-05 DEPred=-4.33D-05 R= 9.93D-01
+ TightC=F SS=  1.41D+00  RLast= 7.73D-02 DXNew= 2.1585D+00 2.3202D-01
+ Trust test= 9.93D-01 RLast= 7.73D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01397   0.05609   0.05782   0.06003   0.15193
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18906   0.21460
+     Eigenvalues ---    0.34717   0.41189   0.46305   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.61402442D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99596    0.00404
+ Iteration  1 RMS(Cart)=  0.00017749 RMS(Int)=  0.00000038
+ Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000038
+ Iteration  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000097
+ ClnCor:  largest displacement from symmetrization is 4.64D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90472   0.00002   0.00001  -0.00003  -0.00002   2.90470
+    R2        2.05007   0.00000  -0.00000   0.00000   0.00000   2.05007
+    R3        2.04927  -0.00002   0.00000  -0.00003  -0.00003   2.04924
+    R4        2.05121   0.00002  -0.00000   0.00005   0.00005   2.05126
+    R5        2.05007   0.00000  -0.00000   0.00000   0.00000   2.05007
+    R6        2.04927  -0.00002   0.00000  -0.00003  -0.00003   2.04924
+    R7        2.05121   0.00002  -0.00000   0.00005   0.00005   2.05126
+    A1        1.94647   0.00005   0.00000   0.00037   0.00038   1.94685
+    A2        1.95475  -0.00044  -0.00002   0.00009   0.00007   1.95483
+    A3        1.93844   0.00044   0.00003  -0.00018  -0.00015   1.93828
+    A4        1.88967  -0.00090  -0.00004  -0.00005  -0.00009   1.88958
+    A5        1.85685   0.00091   0.00004   0.00011   0.00015   1.85700
+    A6        1.87328  -0.00002  -0.00000  -0.00037  -0.00037   1.87291
+    A7        1.94647   0.00005   0.00000   0.00037   0.00038   1.94685
+    A8        1.95475  -0.00044  -0.00002   0.00009   0.00007   1.95483
+    A9        1.93844   0.00044   0.00003  -0.00018  -0.00015   1.93828
+   A10        1.88967  -0.00090  -0.00004  -0.00005  -0.00009   1.88958
+   A11        1.85685   0.00091   0.00004   0.00011   0.00015   1.85700
+   A12        1.87328  -0.00002  -0.00000  -0.00037  -0.00037   1.87291
+    D1        2.44347   0.00265  -0.00000   0.00000  -0.00000   2.44346
+    D2       -1.71879   0.00121  -0.00007   0.00027   0.00020  -1.71858
+    D3        0.37549   0.00119  -0.00007  -0.00026  -0.00033   0.37516
+    D4       -1.71879   0.00121  -0.00007   0.00027   0.00020  -1.71858
+    D5        0.40215  -0.00023  -0.00013   0.00054   0.00040   0.40255
+    D6        2.49642  -0.00025  -0.00013   0.00000  -0.00013   2.49629
+    D7        0.37549   0.00119  -0.00007  -0.00026  -0.00033   0.37516
+    D8        2.49642  -0.00025  -0.00013   0.00000  -0.00013   2.49629
+    D9       -1.69249  -0.00027  -0.00013  -0.00053  -0.00066  -1.69315
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000056     0.000450     YES
+ RMS     Force            0.000027     0.000300     YES
+ Maximum Displacement     0.000371     0.001800     YES
+ RMS     Displacement     0.000177     0.001200     YES
+ Predicted change in Energy=-6.410256D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5371         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0848         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0844         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0855         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0848         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0844         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0855         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.5244         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.9992         -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              111.0642         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.27           -DE/DX =   -0.0009              !
+ ! A5    A(3,1,5)              106.3898         -DE/DX =    0.0009              !
+ ! A6    A(4,1,5)              107.3311         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.5244         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.9992         -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              111.0642         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.27           -DE/DX =   -0.0009              !
+ ! A11   A(6,2,8)              106.3898         -DE/DX =    0.0009              !
+ ! A12   A(7,2,8)              107.3311         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            140.0003         -DE/DX =    0.0027              !
+ ! D2    D(3,1,2,7)            -98.4792         -DE/DX =    0.0012              !
+ ! D3    D(3,1,2,8)             21.514          -DE/DX =    0.0012              !
+ ! D4    D(4,1,2,6)            -98.4792         -DE/DX =    0.0012              !
+ ! D5    D(4,1,2,7)             23.0414         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            143.0345         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)             21.514          -DE/DX =    0.0012              !
+ ! D8    D(5,1,2,7)            143.0345         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            -96.9723         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01667278 RMS(Int)=  0.02529930
+ Iteration  2 RMS(Cart)=  0.00043077 RMS(Int)=  0.02529552
+ Iteration  3 RMS(Cart)=  0.00001285 RMS(Int)=  0.02529552
+ Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.02529552
+ Iteration  1 RMS(Cart)=  0.00984081 RMS(Int)=  0.01487712
+ Iteration  2 RMS(Cart)=  0.00580047 RMS(Int)=  0.01658009
+ Iteration  3 RMS(Cart)=  0.00341502 RMS(Int)=  0.01888041
+ Iteration  4 RMS(Cart)=  0.00200911 RMS(Int)=  0.02053628
+ Iteration  5 RMS(Cart)=  0.00118146 RMS(Int)=  0.02158908
+ Iteration  6 RMS(Cart)=  0.00069457 RMS(Int)=  0.02223112
+ Iteration  7 RMS(Cart)=  0.00040827 RMS(Int)=  0.02261575
+ Iteration  8 RMS(Cart)=  0.00023996 RMS(Int)=  0.02284417
+ Iteration  9 RMS(Cart)=  0.00014102 RMS(Int)=  0.02297921
+ Iteration 10 RMS(Cart)=  0.00008288 RMS(Int)=  0.02305883
+ Iteration 11 RMS(Cart)=  0.00004871 RMS(Int)=  0.02310572
+ Iteration 12 RMS(Cart)=  0.00002862 RMS(Int)=  0.02313330
+ Iteration 13 RMS(Cart)=  0.00001682 RMS(Int)=  0.02314952
+ Iteration 14 RMS(Cart)=  0.00000988 RMS(Int)=  0.02315906
+ Iteration 15 RMS(Cart)=  0.00000581 RMS(Int)=  0.02316466
+ Iteration 16 RMS(Cart)=  0.00000341 RMS(Int)=  0.02316796
+ Iteration 17 RMS(Cart)=  0.00000201 RMS(Int)=  0.02316989
+ Iteration 18 RMS(Cart)=  0.00000118 RMS(Int)=  0.02317103
+ Iteration 19 RMS(Cart)=  0.00000069 RMS(Int)=  0.02317170
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.018549   -0.002820   -0.020326
+      2          6           0       -1.518549    0.002820   -0.020326
+      3          1           0        0.421385    0.970372   -0.281489
+      4          1           0        0.392493   -0.199765    0.978394
+      5          1           0        0.437186   -0.759402   -0.676579
+      6          1           0       -1.921385   -0.970372   -0.281489
+      7          1           0       -1.892493    0.199765    0.978394
+      8          1           0       -1.937186    0.759402   -0.676579
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.537108   0.000000
+     3  H    1.085167   2.183507   0.000000
+     4  H    1.084465   2.165771   1.719698   0.000000
+     5  H    1.085514   2.199216   1.774391   1.747606   0.000000
+     6  H    2.183507   1.085167   3.042213   2.745026   2.400721
+     7  H    2.165771   1.084465   2.745026   2.319651   3.014355
+     8  H    2.199216   1.085514   2.400721   3.014355   2.818583
+                    6          7          8
+     6  H    0.000000
+     7  H    1.719698   0.000000
+     8  H    1.774391   1.747606   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.768554   -0.009034
+      2          6           0       -0.000000   -0.768554   -0.009034
+      3          1           0       -0.974664    1.167816   -0.270197
+      4          1           0        0.195571    1.143218    0.989687
+      5          1           0        0.755040    1.189965   -0.665286
+      6          1           0        0.974664   -1.167816   -0.270197
+      7          1           0       -0.195571   -1.143218    0.989687
+      8          1           0       -0.755040   -1.189965   -0.665286
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          82.0940606          19.8742066          19.7763813
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2633561766 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000    0.000000
+         Rot=    0.999995   -0.000000   -0.000000   -0.003114 Ang=  -0.36 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251531.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2248991058     A.U. after    9 cycles
+            NFock=  9  Conv=0.30D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000230811    0.003078466    0.006416697
+      2        6           0.000230811   -0.003078466    0.006416697
+      3        1          -0.000125111   -0.001143546   -0.004528574
+      4        1           0.000416471   -0.004317638    0.000421044
+      5        1          -0.000698295    0.003565394   -0.002309167
+      6        1           0.000125111    0.001143546   -0.004528574
+      7        1          -0.000416471    0.004317638    0.000421044
+      8        1           0.000698295   -0.003565394   -0.002309167
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006416697 RMS     0.003028479
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004345463 RMS     0.001883642
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01395   0.05450   0.05917   0.05988   0.15212
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18921   0.21444
+     Eigenvalues ---    0.34750   0.41189   0.46305   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478451000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.73060975D-03 EMin= 1.39477429D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05978530 RMS(Int)=  0.00287499
+ Iteration  2 RMS(Cart)=  0.00263125 RMS(Int)=  0.00057790
+ Iteration  3 RMS(Cart)=  0.00000283 RMS(Int)=  0.00057790
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00057790
+ Iteration  1 RMS(Cart)=  0.00001599 RMS(Int)=  0.00002405
+ Iteration  2 RMS(Cart)=  0.00000941 RMS(Int)=  0.00002680
+ Iteration  3 RMS(Cart)=  0.00000554 RMS(Int)=  0.00003052
+ Iteration  4 RMS(Cart)=  0.00000326 RMS(Int)=  0.00003321
+ Iteration  5 RMS(Cart)=  0.00000192 RMS(Int)=  0.00003492
+ Iteration  6 RMS(Cart)=  0.00000113 RMS(Int)=  0.00003596
+ Iteration  7 RMS(Cart)=  0.00000067 RMS(Int)=  0.00003659
+ ClnCor:  largest displacement from symmetrization is 1.69D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.90471  -0.00064   0.00000  -0.00504  -0.00504   2.89968
+    R2        2.05067   0.00002   0.00000  -0.00020  -0.00020   2.05046
+    R3        2.04934   0.00132   0.00000   0.00035   0.00035   2.04969
+    R4        2.05132  -0.00136   0.00000   0.00027   0.00027   2.05159
+    R5        2.05067   0.00002   0.00000  -0.00020  -0.00020   2.05046
+    R6        2.04934   0.00132   0.00000   0.00035   0.00035   2.04969
+    R7        2.05132  -0.00136   0.00000   0.00027   0.00027   2.05159
+    A1        1.94757  -0.00018   0.00000  -0.00108  -0.00220   1.94538
+    A2        1.92355   0.00128   0.00000   0.02732   0.02702   1.95057
+    A3        1.96949  -0.00147   0.00000  -0.02898  -0.02949   1.94000
+    A4        1.83020   0.00253   0.00000   0.05582   0.05498   1.88517
+    A5        1.91389  -0.00195   0.00000  -0.04849  -0.04974   1.86415
+    A6        1.87255   0.00011   0.00000   0.00182   0.00211   1.87467
+    A7        1.94757  -0.00018   0.00000  -0.00108  -0.00220   1.94538
+    A8        1.92355   0.00128   0.00000   0.02732   0.02702   1.95057
+    A9        1.96949  -0.00147   0.00000  -0.02898  -0.02949   1.94000
+   A10        1.83020   0.00253   0.00000   0.05582   0.05498   1.88517
+   A11        1.91389  -0.00195   0.00000  -0.04849  -0.04974   1.86415
+   A12        1.87255   0.00011   0.00000   0.00182   0.00211   1.87467
+    D1        2.61799  -0.00435   0.00000   0.00000   0.00001   2.61800
+    D2       -1.63922  -0.00054   0.00000   0.08514   0.08546  -1.55376
+    D3        0.45371  -0.00050   0.00000   0.08718   0.08680   0.54051
+    D4       -1.63922  -0.00054   0.00000   0.08514   0.08546  -1.55376
+    D5        0.38675   0.00326   0.00000   0.17028   0.17091   0.55766
+    D6        2.47968   0.00331   0.00000   0.17232   0.17225   2.65194
+    D7        0.45371  -0.00050   0.00000   0.08718   0.08680   0.54051
+    D8        2.47968   0.00331   0.00000   0.17232   0.17225   2.65194
+    D9       -1.71057   0.00335   0.00000   0.17437   0.17360  -1.53697
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002906     0.000450     NO
+ RMS     Force            0.001408     0.000300     NO
+ Maximum Displacement     0.138104     0.001800     NO
+ RMS     Displacement     0.059892     0.001200     NO
+ Predicted change in Energy=-1.586504D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.017216    0.002893    0.005212
+      2          6           0       -1.517216   -0.002893    0.005212
+      3          1           0        0.410538    0.979798   -0.256147
+      4          1           0        0.420347   -0.272847    0.973672
+      5          1           0        0.411653   -0.699356   -0.722737
+      6          1           0       -1.910538   -0.979798   -0.256147
+      7          1           0       -1.920347    0.272847    0.973672
+      8          1           0       -1.911653    0.699356   -0.722737
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.534442   0.000000
+     3  H    1.085059   2.179501   0.000000
+     4  H    1.084648   2.182874   1.755468   0.000000
+     5  H    1.085654   2.176121   1.742775   1.749225   0.000000
+     6  H    2.179501   1.085059   3.037665   2.728601   2.385147
+     7  H    2.182874   1.084648   2.728601   2.403463   3.043222
+     8  H    2.176121   1.085654   2.385147   3.043222   2.711852
+                    6          7          8
+     6  H    0.000000
+     7  H    1.755468   0.000000
+     8  H    1.742775   1.749225   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.767221    0.002317
+      2          6           0       -0.000000   -0.767221    0.002317
+      3          1           0       -0.975414    1.164225   -0.259043
+      4          1           0        0.277258    1.169310    0.970776
+      5          1           0        0.703732    1.159007   -0.725633
+      6          1           0        0.975414   -1.164225   -0.259043
+      7          1           0       -0.277258   -1.169310    0.970776
+      8          1           0       -0.703732   -1.159007   -0.725633
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9466314          19.9017892          19.8819651
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.2960227408 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    0.999997   -0.000000    0.000000    0.002526 Ang=   0.29 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264445862     A.U. after    9 cycles
+            NFock=  9  Conv=0.32D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000167960   -0.000859439   -0.002244483
+      2        6           0.000167960    0.000859439   -0.002244483
+      3        1          -0.000085906    0.000762641    0.002574976
+      4        1          -0.000031953   -0.000549616   -0.000009326
+      5        1          -0.000167493    0.000394905   -0.000321167
+      6        1           0.000085906   -0.000762641    0.002574976
+      7        1           0.000031953    0.000549616   -0.000009326
+      8        1           0.000167493   -0.000394905   -0.000321167
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002574976 RMS     0.001065144
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002013856 RMS     0.000627075
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.55D-03 DEPred=-1.59D-03 R= 9.74D-01
+ TightC=F SS=  1.41D+00  RLast= 4.03D-01 DXNew= 2.1585D+00 1.2097D+00
+ Trust test= 9.74D-01 RLast= 4.03D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01456   0.05653   0.05765   0.06012   0.15189
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18906   0.21457
+     Eigenvalues ---    0.34700   0.41187   0.46243   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-1.06728978D-06 EMin= 1.45622776D-02
+ Quartic linear search produced a step of  0.14742.
+ Iteration  1 RMS(Cart)=  0.00891019 RMS(Int)=  0.00011611
+ Iteration  2 RMS(Cart)=  0.00005793 RMS(Int)=  0.00009802
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009802
+ Iteration  1 RMS(Cart)=  0.00000341 RMS(Int)=  0.00000512
+ Iteration  2 RMS(Cart)=  0.00000201 RMS(Int)=  0.00000571
+ Iteration  3 RMS(Cart)=  0.00000118 RMS(Int)=  0.00000651
+ Iteration  4 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000708
+ ClnCor:  largest displacement from symmetrization is 2.28D-10 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89968  -0.00045  -0.00074  -0.00102  -0.00177   2.89791
+    R2        2.05046   0.00004  -0.00003   0.00009   0.00006   2.05053
+    R3        2.04969   0.00012   0.00005  -0.00010  -0.00005   2.04963
+    R4        2.05159  -0.00010   0.00004   0.00020   0.00024   2.05182
+    R5        2.05046   0.00004  -0.00003   0.00009   0.00006   2.05053
+    R6        2.04969   0.00012   0.00005  -0.00010  -0.00005   2.04963
+    R7        2.05159  -0.00010   0.00004   0.00020   0.00024   2.05182
+    A1        1.94538  -0.00010  -0.00032  -0.00019  -0.00070   1.94468
+    A2        1.95057  -0.00037   0.00398  -0.00039   0.00354   1.95411
+    A3        1.94000   0.00015  -0.00435  -0.00073  -0.00516   1.93484
+    A4        1.88517  -0.00046   0.00810   0.00042   0.00838   1.89355
+    A5        1.86415   0.00070  -0.00733   0.00059  -0.00696   1.85719
+    A6        1.87467   0.00011   0.00031   0.00039   0.00075   1.87542
+    A7        1.94538  -0.00010  -0.00032  -0.00019  -0.00070   1.94468
+    A8        1.95057  -0.00037   0.00398  -0.00039   0.00354   1.95411
+    A9        1.94000   0.00015  -0.00435  -0.00073  -0.00516   1.93484
+   A10        1.88517  -0.00046   0.00810   0.00042   0.00838   1.89355
+   A11        1.86415   0.00070  -0.00733   0.00059  -0.00696   1.85719
+   A12        1.87467   0.00011   0.00031   0.00039   0.00075   1.87542
+    D1        2.61800   0.00201   0.00000   0.00000   0.00000   2.61800
+    D2       -1.55376   0.00110   0.01260   0.00013   0.01278  -1.54098
+    D3        0.54051   0.00109   0.01280  -0.00014   0.01259   0.55311
+    D4       -1.55376   0.00110   0.01260   0.00013   0.01278  -1.54098
+    D5        0.55766   0.00018   0.02520   0.00026   0.02557   0.58323
+    D6        2.65194   0.00018   0.02539  -0.00000   0.02538   2.67732
+    D7        0.54051   0.00109   0.01280  -0.00014   0.01259   0.55311
+    D8        2.65194   0.00018   0.02539  -0.00000   0.02538   2.67732
+    D9       -1.53697   0.00017   0.02559  -0.00027   0.02519  -1.51178
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000454     0.000450     NO
+ RMS     Force            0.000206     0.000300     YES
+ Maximum Displacement     0.020166     0.001800     NO
+ RMS     Displacement     0.008915     0.001200     NO
+ Predicted change in Energy=-2.662472D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016745    0.003712    0.009074
+      2          6           0       -1.516745   -0.003712    0.009074
+      3          1           0        0.408326    0.981332   -0.252365
+      4          1           0        0.423781   -0.283518    0.972517
+      5          1           0        0.406707   -0.690375   -0.729226
+      6          1           0       -1.908326   -0.981332   -0.252365
+      7          1           0       -1.923781    0.283518    0.972517
+      8          1           0       -1.906707    0.690375   -0.729226
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533507   0.000000
+     3  H    1.085093   2.178200   0.000000
+     4  H    1.084620   2.184525   1.760800   0.000000
+     5  H    1.085778   2.171695   1.738390   1.749786   0.000000
+     6  H    2.178200   1.085093   3.036267   2.725068   2.381476
+     7  H    2.184525   1.084620   2.725068   2.415072   3.045582
+     8  H    2.171695   1.085778   2.381476   3.045582   2.694133
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760800   0.000000
+     8  H    1.738390   1.749786   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766754    0.004033
+      2          6           0       -0.000000   -0.766754    0.004033
+      3          1           0       -0.975712    1.163063   -0.257406
+      4          1           0        0.289197    1.172394    0.967475
+      5          1           0        0.695966    1.153351   -0.734268
+      6          1           0        0.975712   -1.163063   -0.257406
+      7          1           0       -0.289197   -1.172394    0.967475
+      8          1           0       -0.695966   -1.153351   -0.734268
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.8947019          19.9344200          19.9003129
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3091149016 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000362 Ang=   0.04 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251559.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2264709151     A.U. after    8 cycles
+            NFock=  8  Conv=0.49D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000006733   -0.001380009   -0.003604521
+      2        6           0.000006733    0.001380009   -0.003604521
+      3        1           0.000022256    0.000968103    0.003623163
+      4        1           0.000019515   -0.000008368   -0.000029374
+      5        1           0.000003679   -0.000034321    0.000010732
+      6        1          -0.000022256   -0.000968103    0.003623163
+      7        1          -0.000019515    0.000008368   -0.000029374
+      8        1          -0.000003679    0.000034321    0.000010732
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003623163 RMS     0.001553617
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002935434 RMS     0.000865355
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    34 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.63D-05 DEPred=-2.66D-05 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 5.95D-02 DXNew= 2.1585D+00 1.7852D-01
+ Trust test= 9.89D-01 RLast= 5.95D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01469   0.05616   0.05815   0.06021   0.15198
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18899   0.21443
+     Eigenvalues ---    0.34780   0.41195   0.46272   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-1.00757933D-07.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99469    0.00531
+ Iteration  1 RMS(Cart)=  0.00014355 RMS(Int)=  0.00000042
+ Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000042
+ Iteration  1 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000086
+ ClnCor:  largest displacement from symmetrization is 4.43D-11 for atom     8.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89791   0.00004   0.00001   0.00004   0.00005   2.89796
+    R2        2.05053   0.00001  -0.00000   0.00001   0.00001   2.05054
+    R3        2.04963  -0.00002   0.00000  -0.00003  -0.00003   2.04960
+    R4        2.05182   0.00002  -0.00000   0.00004   0.00004   2.05186
+    R5        2.05053   0.00001  -0.00000   0.00001   0.00001   2.05054
+    R6        2.04963  -0.00002   0.00000  -0.00003  -0.00003   2.04960
+    R7        2.05182   0.00002  -0.00000   0.00004   0.00004   2.05186
+    A1        1.94468   0.00003   0.00000   0.00025   0.00026   1.94493
+    A2        1.95411  -0.00049  -0.00002   0.00009   0.00007   1.95418
+    A3        1.93484   0.00051   0.00003  -0.00011  -0.00008   1.93476
+    A4        1.89355  -0.00098  -0.00004  -0.00004  -0.00008   1.89347
+    A5        1.85719   0.00101   0.00004   0.00008   0.00012   1.85731
+    A6        1.87542  -0.00002  -0.00000  -0.00029  -0.00029   1.87513
+    A7        1.94468   0.00003   0.00000   0.00025   0.00026   1.94493
+    A8        1.95411  -0.00049  -0.00002   0.00009   0.00007   1.95418
+    A9        1.93484   0.00051   0.00003  -0.00011  -0.00008   1.93476
+   A10        1.89355  -0.00098  -0.00004  -0.00004  -0.00008   1.89347
+   A11        1.85719   0.00101   0.00004   0.00008   0.00012   1.85731
+   A12        1.87542  -0.00002  -0.00000  -0.00029  -0.00029   1.87513
+    D1        2.61800   0.00294  -0.00000   0.00000  -0.00000   2.61800
+    D2       -1.54098   0.00133  -0.00007   0.00020   0.00013  -1.54085
+    D3        0.55311   0.00132  -0.00007  -0.00019  -0.00026   0.55285
+    D4       -1.54098   0.00133  -0.00007   0.00020   0.00013  -1.54085
+    D5        0.58323  -0.00027  -0.00014   0.00039   0.00025   0.58348
+    D6        2.67732  -0.00028  -0.00013   0.00000  -0.00013   2.67719
+    D7        0.55311   0.00132  -0.00007  -0.00019  -0.00026   0.55285
+    D8        2.67732  -0.00028  -0.00013   0.00000  -0.00013   2.67719
+    D9       -1.51178  -0.00029  -0.00013  -0.00038  -0.00051  -1.51229
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000038     0.000450     YES
+ RMS     Force            0.000021     0.000300     YES
+ Maximum Displacement     0.000281     0.001800     YES
+ RMS     Displacement     0.000144     0.001200     YES
+ Predicted change in Energy=-3.457558D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5335         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0851         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0846         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.4218         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.9621         -DE/DX =   -0.0005              !
+ ! A3    A(2,1,5)              110.8582         -DE/DX =    0.0005              !
+ ! A4    A(3,1,4)              108.4926         -DE/DX =   -0.001               !
+ ! A5    A(3,1,5)              106.4093         -DE/DX =    0.001               !
+ ! A6    A(4,1,5)              107.4536         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.4218         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.9621         -DE/DX =   -0.0005              !
+ ! A9    A(1,2,8)              110.8582         -DE/DX =    0.0005              !
+ ! A10   A(6,2,7)              108.4926         -DE/DX =   -0.001               !
+ ! A11   A(6,2,8)              106.4093         -DE/DX =    0.001               !
+ ! A12   A(7,2,8)              107.4536         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            150.0002         -DE/DX =    0.0029              !
+ ! D2    D(3,1,2,7)            -88.2917         -DE/DX =    0.0013              !
+ ! D3    D(3,1,2,8)             31.6908         -DE/DX =    0.0013              !
+ ! D4    D(4,1,2,6)            -88.2917         -DE/DX =    0.0013              !
+ ! D5    D(4,1,2,7)             33.4164         -DE/DX =   -0.0003              !
+ ! D6    D(4,1,2,8)            153.3989         -DE/DX =   -0.0003              !
+ ! D7    D(5,1,2,6)             31.6908         -DE/DX =    0.0013              !
+ ! D8    D(5,1,2,7)            153.3989         -DE/DX =   -0.0003              !
+ ! D9    D(5,1,2,8)            -86.6186         -DE/DX =   -0.0003              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01683247 RMS(Int)=  0.02531208
+ Iteration  2 RMS(Cart)=  0.00042291 RMS(Int)=  0.02530832
+ Iteration  3 RMS(Cart)=  0.00001294 RMS(Int)=  0.02530832
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02530832
+ Iteration  1 RMS(Cart)=  0.00993570 RMS(Int)=  0.01489999
+ Iteration  2 RMS(Cart)=  0.00585925 RMS(Int)=  0.01660482
+ Iteration  3 RMS(Cart)=  0.00345218 RMS(Int)=  0.01891060
+ Iteration  4 RMS(Cart)=  0.00203278 RMS(Int)=  0.02057249
+ Iteration  5 RMS(Cart)=  0.00119654 RMS(Int)=  0.02163039
+ Iteration  6 RMS(Cart)=  0.00070415 RMS(Int)=  0.02227628
+ Iteration  7 RMS(Cart)=  0.00041434 RMS(Int)=  0.02266366
+ Iteration  8 RMS(Cart)=  0.00024378 RMS(Int)=  0.02289397
+ Iteration  9 RMS(Cart)=  0.00014343 RMS(Int)=  0.02303027
+ Iteration 10 RMS(Cart)=  0.00008438 RMS(Int)=  0.02311073
+ Iteration 11 RMS(Cart)=  0.00004964 RMS(Int)=  0.02315816
+ Iteration 12 RMS(Cart)=  0.00002921 RMS(Int)=  0.02318610
+ Iteration 13 RMS(Cart)=  0.00001718 RMS(Int)=  0.02320255
+ Iteration 14 RMS(Cart)=  0.00001011 RMS(Int)=  0.02321222
+ Iteration 15 RMS(Cart)=  0.00000595 RMS(Int)=  0.02321792
+ Iteration 16 RMS(Cart)=  0.00000350 RMS(Int)=  0.02322127
+ Iteration 17 RMS(Cart)=  0.00000206 RMS(Int)=  0.02322324
+ Iteration 18 RMS(Cart)=  0.00000121 RMS(Int)=  0.02322440
+ Iteration 19 RMS(Cart)=  0.00000071 RMS(Int)=  0.02322508
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.016766   -0.001388   -0.019716
+      2          6           0       -1.516766    0.001388   -0.019716
+      3          1           0        0.415912    0.992620   -0.195115
+      4          1           0        0.390343   -0.287156    0.957659
+      5          1           0        0.433531   -0.695979   -0.742828
+      6          1           0       -1.915912   -0.992620   -0.195115
+      7          1           0       -1.890343    0.287156    0.957659
+      8          1           0       -1.933531    0.695979   -0.742828
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.533535   0.000000
+     3  H    1.085419   2.179117   0.000000
+     4  H    1.084658   2.162310   1.722605   0.000000
+     5  H    1.085836   2.193826   1.775293   1.749473   0.000000
+     6  H    2.179117   1.085419   3.062446   2.673084   2.430610
+     7  H    2.162310   1.084658   2.673084   2.351885   3.042795
+     8  H    2.193826   1.085836   2.430610   3.042795   2.746003
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722605   0.000000
+     8  H    1.775293   1.749473   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.766768   -0.008762
+      2          6           0       -0.000000   -0.766768   -0.008762
+      3          1           0       -0.994730    1.164112   -0.184162
+      4          1           0        0.285090    1.140861    0.968612
+      5          1           0        0.693835    1.184790   -0.731874
+      6          1           0        0.994730   -1.164112   -0.184162
+      7          1           0       -0.285090   -1.140861    0.968612
+      8          1           0       -0.693835   -1.184790   -0.731874
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.9195154          19.9475005          19.8784534
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3061079173 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999997    0.000000   -0.000000   -0.002254 Ang=  -0.26 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2262369386     A.U. after    9 cycles
+            NFock=  9  Conv=0.26D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000253092    0.001886080    0.006095671
+      2        6           0.000253092   -0.001886080    0.006095671
+      3        1          -0.000187666   -0.000711170   -0.004340827
+      4        1           0.000315913   -0.004282553    0.000104212
+      5        1          -0.000568135    0.003705287   -0.001859056
+      6        1           0.000187666    0.000711170   -0.004340827
+      7        1          -0.000315913    0.004282553    0.000104212
+      8        1           0.000568135   -0.003705287   -0.001859056
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006095671 RMS     0.002830213
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004033001 RMS     0.001794545
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01467   0.05484   0.05926   0.06006   0.15221
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18913   0.21427
+     Eigenvalues ---    0.34816   0.41196   0.46272   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.48365301D-03 EMin= 1.46657444D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05648153 RMS(Int)=  0.00256352
+ Iteration  2 RMS(Cart)=  0.00232644 RMS(Int)=  0.00051182
+ Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00051182
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051182
+ Iteration  1 RMS(Cart)=  0.00001509 RMS(Int)=  0.00002255
+ Iteration  2 RMS(Cart)=  0.00000889 RMS(Int)=  0.00002514
+ Iteration  3 RMS(Cart)=  0.00000524 RMS(Int)=  0.00002863
+ Iteration  4 RMS(Cart)=  0.00000309 RMS(Int)=  0.00003115
+ Iteration  5 RMS(Cart)=  0.00000182 RMS(Int)=  0.00003276
+ Iteration  6 RMS(Cart)=  0.00000107 RMS(Int)=  0.00003374
+ Iteration  7 RMS(Cart)=  0.00000063 RMS(Int)=  0.00003433
+ ClnCor:  largest displacement from symmetrization is 1.23D-09 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89796  -0.00069   0.00000  -0.00540  -0.00540   2.89256
+    R2        2.05114  -0.00002   0.00000  -0.00006  -0.00006   2.05108
+    R3        2.04971   0.00133   0.00000   0.00059   0.00059   2.05029
+    R4        2.05193  -0.00135   0.00000   0.00008   0.00008   2.05201
+    R5        2.05114  -0.00002   0.00000  -0.00006  -0.00006   2.05108
+    R6        2.04971   0.00133   0.00000   0.00059   0.00059   2.05029
+    R7        2.05193  -0.00135   0.00000   0.00008   0.00008   2.05201
+    A1        1.94558  -0.00027   0.00000  -0.00124  -0.00222   1.94336
+    A2        1.92292   0.00102   0.00000   0.02541   0.02515   1.94808
+    A3        1.96598  -0.00117   0.00000  -0.02768  -0.02813   1.93785
+    A4        1.83406   0.00253   0.00000   0.05282   0.05209   1.88615
+    A5        1.91458  -0.00192   0.00000  -0.04553  -0.04665   1.86793
+    A6        1.87481   0.00008   0.00000   0.00198   0.00224   1.87705
+    A7        1.94558  -0.00027   0.00000  -0.00124  -0.00222   1.94336
+    A8        1.92292   0.00102   0.00000   0.02541   0.02515   1.94808
+    A9        1.96598  -0.00117   0.00000  -0.02768  -0.02813   1.93785
+   A10        1.83406   0.00253   0.00000   0.05282   0.05209   1.88615
+   A11        1.91458  -0.00192   0.00000  -0.04553  -0.04665   1.86793
+   A12        1.87481   0.00008   0.00000   0.00198   0.00224   1.87705
+    D1        2.79252  -0.00403   0.00000   0.00000   0.00001   2.79253
+    D2       -1.46152  -0.00045   0.00000   0.08011   0.08039  -1.38112
+    D3        0.63152  -0.00041   0.00000   0.08185   0.08151   0.71304
+    D4       -1.46152  -0.00045   0.00000   0.08011   0.08039  -1.38112
+    D5        0.56763   0.00314   0.00000   0.16022   0.16078   0.72841
+    D6        2.66067   0.00318   0.00000   0.16196   0.16190   2.82257
+    D7        0.63152  -0.00041   0.00000   0.08185   0.08151   0.71304
+    D8        2.66067   0.00318   0.00000   0.16196   0.16190   2.82257
+    D9       -1.52948   0.00321   0.00000   0.16371   0.16302  -1.36646
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002810     0.000450     NO
+ RMS     Force            0.001370     0.000300     NO
+ Maximum Displacement     0.129683     0.001800     NO
+ RMS     Displacement     0.056558     0.001200     NO
+ Predicted change in Energy=-1.419849D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015334    0.002305    0.004771
+      2          6           0       -1.515334   -0.002305    0.004771
+      3          1           0        0.407423    0.999058   -0.170772
+      4          1           0        0.416109   -0.355781    0.947273
+      5          1           0        0.406943   -0.636371   -0.781272
+      6          1           0       -1.907423   -0.999058   -0.170772
+      7          1           0       -1.916109    0.355781    0.947273
+      8          1           0       -1.906943    0.636371   -0.781272
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530675   0.000000
+     3  H    1.085387   2.174980   0.000000
+     4  H    1.084968   2.178010   1.756613   0.000000
+     5  H    1.085876   2.171418   1.745662   1.751194   0.000000
+     6  H    2.174980   1.085387   3.057937   2.657561   2.420856
+     7  H    2.178010   1.084968   2.657561   2.438352   3.060850
+     8  H    2.171418   1.085876   2.420856   3.060850   2.640822
+                    6          7          8
+     6  H    0.000000
+     7  H    1.756613   0.000000
+     8  H    1.745662   1.751194   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.765338    0.002120
+      2          6           0       -0.000000   -0.765338    0.002120
+      3          1           0       -0.995568    1.160426   -0.173423
+      4          1           0        0.359291    1.165032    0.944622
+      5          1           0        0.639852    1.155022   -0.783922
+      6          1           0        0.995568   -1.160426   -0.173423
+      7          1           0       -0.359291   -1.165032    0.944622
+      8          1           0       -0.639852   -1.155022   -0.783922
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7602297          19.9911158          19.9794732
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3414378359 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    0.999999    0.000000    0.000000    0.001637 Ang=   0.19 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276185916     A.U. after    9 cycles
+            NFock=  9  Conv=0.26D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000016094   -0.000551702   -0.002008746
+      2        6          -0.000016094    0.000551702   -0.002008746
+      3        1          -0.000072008    0.000397308    0.002272296
+      4        1          -0.000002644   -0.000444652   -0.000070899
+      5        1          -0.000081916    0.000399382   -0.000192651
+      6        1           0.000072008   -0.000397308    0.002272296
+      7        1           0.000002644    0.000444652   -0.000070899
+      8        1           0.000081916   -0.000399382   -0.000192651
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.002272296 RMS     0.000916158
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001745456 RMS     0.000535208
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.38D-03 DEPred=-1.42D-03 R= 9.73D-01
+ TightC=F SS=  1.41D+00  RLast= 3.79D-01 DXNew= 2.1585D+00 1.1374D+00
+ Trust test= 9.73D-01 RLast= 3.79D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01531   0.05681   0.05783   0.06032   0.15199
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18898   0.21442
+     Eigenvalues ---    0.34774   0.41193   0.46207   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-9.32841937D-08 EMin= 1.53080540D-02
+ Quartic linear search produced a step of  0.12218.
+ Iteration  1 RMS(Cart)=  0.00693805 RMS(Int)=  0.00007976
+ Iteration  2 RMS(Cart)=  0.00003486 RMS(Int)=  0.00007018
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007018
+ Iteration  1 RMS(Cart)=  0.00000262 RMS(Int)=  0.00000391
+ Iteration  2 RMS(Cart)=  0.00000154 RMS(Int)=  0.00000436
+ Iteration  3 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000496
+ ClnCor:  largest displacement from symmetrization is 5.06D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89256  -0.00014  -0.00066  -0.00011  -0.00077   2.89178
+    R2        2.05108  -0.00003  -0.00001  -0.00007  -0.00008   2.05101
+    R3        2.05029   0.00008   0.00007  -0.00016  -0.00009   2.05021
+    R4        2.05201  -0.00012   0.00001   0.00004   0.00005   2.05206
+    R5        2.05108  -0.00003  -0.00001  -0.00007  -0.00008   2.05101
+    R6        2.05029   0.00008   0.00007  -0.00016  -0.00009   2.05021
+    R7        2.05201  -0.00012   0.00001   0.00004   0.00005   2.05206
+    A1        1.94336  -0.00008  -0.00027  -0.00021  -0.00061   1.94275
+    A2        1.94808  -0.00029   0.00307  -0.00006   0.00298   1.95105
+    A3        1.93785   0.00023  -0.00344  -0.00017  -0.00367   1.93418
+    A4        1.88615  -0.00043   0.00636   0.00012   0.00638   1.89253
+    A5        1.86793   0.00055  -0.00570   0.00017  -0.00568   1.86225
+    A6        1.87705   0.00004   0.00027   0.00017   0.00048   1.87753
+    A7        1.94336  -0.00008  -0.00027  -0.00021  -0.00061   1.94275
+    A8        1.94808  -0.00029   0.00307  -0.00006   0.00298   1.95105
+    A9        1.93785   0.00023  -0.00344  -0.00017  -0.00367   1.93418
+   A10        1.88615  -0.00043   0.00636   0.00012   0.00638   1.89253
+   A11        1.86793   0.00055  -0.00570   0.00017  -0.00568   1.86225
+   A12        1.87705   0.00004   0.00027   0.00017   0.00048   1.87753
+    D1        2.79253   0.00175   0.00000   0.00000   0.00000   2.79253
+    D2       -1.38112   0.00094   0.00982  -0.00003   0.00983  -1.37129
+    D3        0.71304   0.00095   0.00996   0.00003   0.00994   0.72298
+    D4       -1.38112   0.00094   0.00982  -0.00003   0.00983  -1.37129
+    D5        0.72841   0.00013   0.01964  -0.00006   0.01966   0.74806
+    D6        2.82257   0.00014   0.01978  -0.00000   0.01977   2.84234
+    D7        0.71304   0.00095   0.00996   0.00003   0.00994   0.72298
+    D8        2.82257   0.00014   0.01978  -0.00000   0.01977   2.84234
+    D9       -1.36646   0.00015   0.01992   0.00006   0.01988  -1.34658
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000308     0.000450     YES
+ RMS     Force            0.000149     0.000300     YES
+ Maximum Displacement     0.015645     0.001800     NO
+ RMS     Displacement     0.006940     0.001200     NO
+ Predicted change in Energy=-1.674062D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015128    0.002635    0.007825
+      2          6           0       -1.515128   -0.002635    0.007825
+      3          1           0        0.406149    0.999756   -0.167753
+      4          1           0        0.419074   -0.364060    0.945599
+      5          1           0        0.403280   -0.628941   -0.785671
+      6          1           0       -1.906149   -0.999756   -0.167753
+      7          1           0       -1.919074    0.364060    0.945599
+      8          1           0       -1.903280    0.628941   -0.785671
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530266   0.000000
+     3  H    1.085345   2.174149   0.000000
+     4  H    1.084922   2.179722   1.760600   0.000000
+     5  H    1.085903   2.168452   1.741977   1.751486   0.000000
+     6  H    2.174149   1.085345   3.056922   2.655244   2.419254
+     7  H    2.179722   1.084922   2.655244   2.448897   3.062135
+     8  H    2.168452   1.085903   2.419254   3.062135   2.627259
+                    6          7          8
+     6  H    0.000000
+     7  H    1.760600   0.000000
+     8  H    1.741977   1.751486   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765133    0.003478
+      2          6           0       -0.000000   -0.765133    0.003478
+      3          1           0       -0.995768    1.159585   -0.172100
+      4          1           0        0.368085    1.167813    0.941251
+      5          1           0        0.632910    1.151107   -0.790018
+      6          1           0        0.995768   -1.159585   -0.172100
+      7          1           0       -0.368085   -1.167813    0.941251
+      8          1           0       -0.632910   -1.151107   -0.790018
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7386442          20.0074899          19.9880263
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3483911157 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000147 Ang=   0.02 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2276351404     A.U. after    8 cycles
+            NFock=  8  Conv=0.27D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000004131   -0.000752339   -0.003054790
+      2        6          -0.000004131    0.000752339   -0.003054790
+      3        1           0.000020805    0.000540550    0.003067980
+      4        1           0.000012646   -0.000006866   -0.000020965
+      5        1           0.000004397   -0.000024150    0.000007775
+      6        1          -0.000020805   -0.000540550    0.003067980
+      7        1          -0.000012646    0.000006866   -0.000020965
+      8        1          -0.000004397    0.000024150    0.000007775
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.003067980 RMS     0.001278157
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.002439392 RMS     0.000719621
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    35 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.65D-05 DEPred=-1.67D-05 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 4.63D-02 DXNew= 2.1585D+00 1.3899D-01
+ Trust test= 9.89D-01 RLast= 4.63D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01544   0.05651   0.05820   0.06038   0.15203
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18903   0.21446
+     Eigenvalues ---    0.34820   0.41206   0.46233   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478431000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.18101430D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99534    0.00466
+ Iteration  1 RMS(Cart)=  0.00011196 RMS(Int)=  0.00000035
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000035
+ Iteration  1 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000101
+ ClnCor:  largest displacement from symmetrization is 2.84D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89178   0.00004   0.00000   0.00007   0.00008   2.89186
+    R2        2.05101   0.00001   0.00000   0.00001   0.00001   2.05102
+    R3        2.05021  -0.00001   0.00000  -0.00002  -0.00002   2.05018
+    R4        2.05206   0.00001  -0.00000   0.00002   0.00002   2.05208
+    R5        2.05101   0.00001   0.00000   0.00001   0.00001   2.05102
+    R6        2.05021  -0.00001   0.00000  -0.00002  -0.00002   2.05018
+    R7        2.05206   0.00001  -0.00000   0.00002   0.00002   2.05208
+    A1        1.94275   0.00002   0.00000   0.00020   0.00020   1.94295
+    A2        1.95105  -0.00042  -0.00001   0.00004   0.00003   1.95108
+    A3        1.93418   0.00043   0.00002  -0.00007  -0.00005   1.93413
+    A4        1.89253  -0.00082  -0.00003  -0.00001  -0.00004   1.89249
+    A5        1.86225   0.00083   0.00003   0.00005   0.00008   1.86233
+    A6        1.87753  -0.00001  -0.00000  -0.00022  -0.00023   1.87731
+    A7        1.94275   0.00002   0.00000   0.00020   0.00020   1.94295
+    A8        1.95105  -0.00042  -0.00001   0.00004   0.00003   1.95108
+    A9        1.93418   0.00043   0.00002  -0.00007  -0.00005   1.93413
+   A10        1.89253  -0.00082  -0.00003  -0.00001  -0.00004   1.89249
+   A11        1.86225   0.00083   0.00003   0.00005   0.00008   1.86233
+   A12        1.87753  -0.00001  -0.00000  -0.00022  -0.00023   1.87731
+    D1        2.79253   0.00244  -0.00000   0.00000  -0.00000   2.79253
+    D2       -1.37129   0.00111  -0.00005   0.00016   0.00011  -1.37119
+    D3        0.72298   0.00110  -0.00005  -0.00015  -0.00019   0.72278
+    D4       -1.37129   0.00111  -0.00005   0.00016   0.00011  -1.37119
+    D5        0.74806  -0.00022  -0.00009   0.00031   0.00022   0.74828
+    D6        2.84234  -0.00023  -0.00009   0.00001  -0.00009   2.84225
+    D7        0.72298   0.00110  -0.00005  -0.00015  -0.00019   0.72278
+    D8        2.84234  -0.00023  -0.00009   0.00001  -0.00009   2.84225
+    D9       -1.34658  -0.00024  -0.00009  -0.00030  -0.00039  -1.34697
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000041     0.000450     YES
+ RMS     Force            0.000017     0.000300     YES
+ Maximum Displacement     0.000242     0.001800     YES
+ RMS     Displacement     0.000112     0.001200     YES
+ Predicted change in Energy=-1.515504D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5303         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0853         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0849         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0859         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0853         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0849         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0859         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.3113         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.7872         -DE/DX =   -0.0004              !
+ ! A3    A(2,1,5)              110.8204         -DE/DX =    0.0004              !
+ ! A4    A(3,1,4)              108.4338         -DE/DX =   -0.0008              !
+ ! A5    A(3,1,5)              106.6993         -DE/DX =    0.0008              !
+ ! A6    A(4,1,5)              107.5746         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.3113         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.7872         -DE/DX =   -0.0004              !
+ ! A9    A(1,2,8)              110.8204         -DE/DX =    0.0004              !
+ ! A10   A(6,2,7)              108.4338         -DE/DX =   -0.0008              !
+ ! A11   A(6,2,8)              106.6993         -DE/DX =    0.0008              !
+ ! A12   A(7,2,8)              107.5746         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            160.0003         -DE/DX =    0.0024              !
+ ! D2    D(3,1,2,7)            -78.5694         -DE/DX =    0.0011              !
+ ! D3    D(3,1,2,8)             41.4235         -DE/DX =    0.0011              !
+ ! D4    D(4,1,2,6)            -78.5694         -DE/DX =    0.0011              !
+ ! D5    D(4,1,2,7)             42.8609         -DE/DX =   -0.0002              !
+ ! D6    D(4,1,2,8)            162.8538         -DE/DX =   -0.0002              !
+ ! D7    D(5,1,2,6)             41.4235         -DE/DX =    0.0011              !
+ ! D8    D(5,1,2,7)            162.8538         -DE/DX =   -0.0002              !
+ ! D9    D(5,1,2,8)            -77.1533         -DE/DX =   -0.0002              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01694423 RMS(Int)=  0.02532452
+ Iteration  2 RMS(Cart)=  0.00041783 RMS(Int)=  0.02532078
+ Iteration  3 RMS(Cart)=  0.00001302 RMS(Int)=  0.02532078
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02532078
+ Iteration  1 RMS(Cart)=  0.01000285 RMS(Int)=  0.01492165
+ Iteration  2 RMS(Cart)=  0.00590148 RMS(Int)=  0.01662809
+ Iteration  3 RMS(Cart)=  0.00347922 RMS(Int)=  0.01893887
+ Iteration  4 RMS(Cart)=  0.00205017 RMS(Int)=  0.02060619
+ Iteration  5 RMS(Cart)=  0.00120772 RMS(Int)=  0.02166859
+ Iteration  6 RMS(Cart)=  0.00071131 RMS(Int)=  0.02231784
+ Iteration  7 RMS(Cart)=  0.00041889 RMS(Int)=  0.02270758
+ Iteration  8 RMS(Cart)=  0.00024667 RMS(Int)=  0.02293951
+ Iteration  9 RMS(Cart)=  0.00014525 RMS(Int)=  0.02307689
+ Iteration 10 RMS(Cart)=  0.00008553 RMS(Int)=  0.02315806
+ Iteration 11 RMS(Cart)=  0.00005036 RMS(Int)=  0.02320595
+ Iteration 12 RMS(Cart)=  0.00002965 RMS(Int)=  0.02323418
+ Iteration 13 RMS(Cart)=  0.00001746 RMS(Int)=  0.02325081
+ Iteration 14 RMS(Cart)=  0.00001028 RMS(Int)=  0.02326061
+ Iteration 15 RMS(Cart)=  0.00000605 RMS(Int)=  0.02326638
+ Iteration 16 RMS(Cart)=  0.00000356 RMS(Int)=  0.02326978
+ Iteration 17 RMS(Cart)=  0.00000210 RMS(Int)=  0.02327178
+ Iteration 18 RMS(Cart)=  0.00000124 RMS(Int)=  0.02327296
+ Iteration 19 RMS(Cart)=  0.00000073 RMS(Int)=  0.02327365
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.015153   -0.000445   -0.021391
+      2          6           0       -1.515153    0.000445   -0.021391
+      3          1           0        0.411299    1.006526   -0.109511
+      4          1           0        0.385987   -0.365857    0.930506
+      5          1           0        0.432194   -0.632717   -0.799604
+      6          1           0       -1.911299   -1.006526   -0.109511
+      7          1           0       -1.885987    0.365857    0.930506
+      8          1           0       -1.932194    0.632717   -0.799604
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.530307   0.000000
+     3  H    1.085674   2.175129   0.000000
+     4  H    1.084965   2.157456   1.722124   0.000000
+     5  H    1.085959   2.190587   1.778703   1.751179   0.000000
+     6  H    2.175129   1.085674   3.073572   2.601848   2.471421
+     7  H    2.157456   1.084965   2.601848   2.386895   3.060129
+     8  H    2.190587   1.085959   2.471421   3.060129   2.681726
+                    6          7          8
+     6  H    0.000000
+     7  H    1.722124   0.000000
+     8  H    1.778703   1.751179   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.765154   -0.009507
+      2          6           0       -0.000000   -0.765154   -0.009507
+      3          1           0       -1.007201    1.160714   -0.097628
+      4          1           0        0.365196    1.136199    0.942389
+      5          1           0        0.632030    1.182562   -0.787720
+      6          1           0        1.007201   -1.160714   -0.097628
+      7          1           0       -0.365196   -1.136199    0.942389
+      8          1           0       -0.632030   -1.182562   -0.787720
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.7694092          20.0155622          19.9704715
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3456629545 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.28D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000   -0.000000
+         Rot=    0.999999   -0.000000    0.000000   -0.001365 Ang=  -0.16 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251587.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2271953657     A.U. after    9 cycles
+            NFock=  9  Conv=0.21D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000179393    0.001156778    0.006704889
+      2        6           0.000179393   -0.001156778    0.006704889
+      3        1          -0.000184568   -0.000441153   -0.005084870
+      4        1           0.000259686   -0.004255547   -0.000188398
+      5        1          -0.000444486    0.003774317   -0.001431621
+      6        1           0.000184568    0.000441153   -0.005084870
+      7        1          -0.000259686    0.004255547   -0.000188398
+      8        1           0.000444486   -0.003774317   -0.001431621
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.006704889 RMS     0.002987692
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.004507863 RMS     0.001868444
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01543   0.05488   0.05958   0.06023   0.15227
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18914   0.21429
+     Eigenvalues ---    0.34854   0.41207   0.46233   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.26540432D-03 EMin= 1.54258931D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05316959 RMS(Int)=  0.00226997
+ Iteration  2 RMS(Cart)=  0.00204990 RMS(Int)=  0.00044774
+ Iteration  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00044774
+ Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044774
+ Iteration  1 RMS(Cart)=  0.00001174 RMS(Int)=  0.00001748
+ Iteration  2 RMS(Cart)=  0.00000692 RMS(Int)=  0.00001948
+ Iteration  3 RMS(Cart)=  0.00000408 RMS(Int)=  0.00002219
+ Iteration  4 RMS(Cart)=  0.00000241 RMS(Int)=  0.00002415
+ Iteration  5 RMS(Cart)=  0.00000142 RMS(Int)=  0.00002539
+ Iteration  6 RMS(Cart)=  0.00000084 RMS(Int)=  0.00002616
+ ClnCor:  largest displacement from symmetrization is 4.31D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.89186  -0.00055   0.00000  -0.00425  -0.00425   2.88761
+    R2        2.05163  -0.00006   0.00000  -0.00008  -0.00008   2.05154
+    R3        2.05029   0.00136   0.00000   0.00077   0.00077   2.05106
+    R4        2.05216  -0.00134   0.00000  -0.00022  -0.00022   2.05194
+    R5        2.05163  -0.00006   0.00000  -0.00008  -0.00008   2.05154
+    R6        2.05029   0.00136   0.00000   0.00077   0.00077   2.05106
+    R7        2.05216  -0.00134   0.00000  -0.00022  -0.00022   2.05194
+    A1        1.94373  -0.00026   0.00000  -0.00065  -0.00151   1.94222
+    A2        1.91983   0.00096   0.00000   0.02364   0.02341   1.94324
+    A3        1.96532  -0.00105   0.00000  -0.02578  -0.02617   1.93915
+    A4        1.83266   0.00276   0.00000   0.04996   0.04930   1.88196
+    A5        1.91955  -0.00215   0.00000  -0.04302  -0.04399   1.87556
+    A6        1.87693   0.00004   0.00000   0.00154   0.00177   1.87870
+    A7        1.94373  -0.00026   0.00000  -0.00065  -0.00151   1.94222
+    A8        1.91983   0.00096   0.00000   0.02364   0.02341   1.94324
+    A9        1.96532  -0.00105   0.00000  -0.02578  -0.02617   1.93915
+   A10        1.83266   0.00276   0.00000   0.04996   0.04930   1.88196
+   A11        1.91955  -0.00215   0.00000  -0.04302  -0.04399   1.87556
+   A12        1.87693   0.00004   0.00000   0.00154   0.00177   1.87870
+    D1        2.96706  -0.00451   0.00000   0.00000   0.00001   2.96706
+    D2       -1.29173  -0.00069   0.00000   0.07545   0.07570  -1.21603
+    D3        0.80142  -0.00068   0.00000   0.07672   0.07642   0.87784
+    D4       -1.29173  -0.00069   0.00000   0.07545   0.07570  -1.21603
+    D5        0.73267   0.00312   0.00000   0.15090   0.15140   0.88406
+    D6        2.82582   0.00314   0.00000   0.15217   0.15212   2.97793
+    D7        0.80142  -0.00068   0.00000   0.07672   0.07642   0.87784
+    D8        2.82582   0.00314   0.00000   0.15217   0.15212   2.97793
+    D9       -1.36422   0.00315   0.00000   0.15343   0.15284  -1.21138
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002762     0.000450     NO
+ RMS     Force            0.001338     0.000300     NO
+ Maximum Displacement     0.121170     0.001800     NO
+ RMS     Displacement     0.053223     0.001200     NO
+ Predicted change in Energy=-1.276884D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014027    0.001639    0.001794
+      2          6           0       -1.514027   -0.001639    0.001794
+      3          1           0        0.405883    1.010236   -0.086371
+      4          1           0        0.409912   -0.429977    0.915585
+      5          1           0        0.406252   -0.574254   -0.831007
+      6          1           0       -1.905883   -1.010236   -0.086371
+      7          1           0       -1.909912    0.429977    0.915585
+      8          1           0       -1.906252    0.574254   -0.831007
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528057   0.000000
+     3  H    1.085630   2.172031   0.000000
+     4  H    1.085372   2.172562   1.754465   0.000000
+     5  H    1.085841   2.170004   1.750741   1.752545   0.000000
+     6  H    2.172031   1.085630   3.070272   2.589115   2.467901
+     7  H    2.172562   1.085372   2.589115   2.474086   3.069801
+     8  H    2.170004   1.085841   2.467901   3.069801   2.582004
+                    6          7          8
+     6  H    0.000000
+     7  H    1.754465   0.000000
+     8  H    1.750741   1.752545   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764029    0.000797
+      2          6           0       -0.000000   -0.764029    0.000797
+      3          1           0       -1.007754    1.158048   -0.087367
+      4          1           0        0.432465    1.158986    0.914588
+      5          1           0        0.576733    1.155017   -0.832004
+      6          1           0        1.007754   -1.158048   -0.087367
+      7          1           0       -0.432465   -1.158986    0.914588
+      8          1           0       -0.576733   -1.155017   -0.832004
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6288233          20.0516345          20.0498296
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3730834362 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000   -0.000000    0.000000    0.000926 Ang=   0.11 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (A) (B) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284459091     A.U. after    9 cycles
+            NFock=  9  Conv=0.20D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000166719   -0.000262849   -0.000798463
+      2        6          -0.000166719    0.000262849   -0.000798463
+      3        1          -0.000098177    0.000040351    0.001055279
+      4        1           0.000034360   -0.000373837   -0.000134783
+      5        1          -0.000004143    0.000412104   -0.000122032
+      6        1           0.000098177   -0.000040351    0.001055279
+      7        1          -0.000034360    0.000373837   -0.000134783
+      8        1           0.000004143   -0.000412104   -0.000122032
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001055279 RMS     0.000428481
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000776728 RMS     0.000267730
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.25D-03 DEPred=-1.28D-03 R= 9.79D-01
+ TightC=F SS=  1.41D+00  RLast= 3.56D-01 DXNew= 2.1585D+00 1.0688D+00
+ Trust test= 9.79D-01 RLast= 3.56D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01592   0.05728   0.05768   0.06050   0.15210
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18900   0.21441
+     Eigenvalues ---    0.34837   0.41204   0.46174   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478441000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-5.21327394D-07 EMin= 1.59180371D-02
+ Quartic linear search produced a step of  0.11290.
+ Iteration  1 RMS(Cart)=  0.00604744 RMS(Int)=  0.00006328
+ Iteration  2 RMS(Cart)=  0.00002640 RMS(Int)=  0.00005629
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005629
+ Iteration  1 RMS(Cart)=  0.00000224 RMS(Int)=  0.00000333
+ Iteration  2 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000371
+ Iteration  3 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000423
+ ClnCor:  largest displacement from symmetrization is 9.37D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88761   0.00010  -0.00048   0.00054   0.00006   2.88767
+    R2        2.05154  -0.00008  -0.00001  -0.00020  -0.00021   2.05133
+    R3        2.05106   0.00005   0.00009  -0.00025  -0.00016   2.05089
+    R4        2.05194  -0.00013  -0.00003  -0.00001  -0.00004   2.05190
+    R5        2.05154  -0.00008  -0.00001  -0.00020  -0.00021   2.05133
+    R6        2.05106   0.00005   0.00009  -0.00025  -0.00016   2.05089
+    R7        2.05194  -0.00013  -0.00003  -0.00001  -0.00004   2.05190
+    A1        1.94222  -0.00013  -0.00017  -0.00068  -0.00096   1.94126
+    A2        1.94324  -0.00006   0.00264   0.00044   0.00305   1.94629
+    A3        1.93915   0.00017  -0.00295   0.00039  -0.00261   1.93654
+    A4        1.88196  -0.00014   0.00557  -0.00010   0.00538   1.88734
+    A5        1.87556   0.00019  -0.00497  -0.00014  -0.00523   1.87033
+    A6        1.87870  -0.00003   0.00020   0.00009   0.00032   1.87901
+    A7        1.94222  -0.00013  -0.00017  -0.00068  -0.00096   1.94126
+    A8        1.94324  -0.00006   0.00264   0.00044   0.00305   1.94629
+    A9        1.93915   0.00017  -0.00295   0.00039  -0.00261   1.93654
+   A10        1.88196  -0.00014   0.00557  -0.00010   0.00538   1.88734
+   A11        1.87556   0.00019  -0.00497  -0.00014  -0.00523   1.87033
+   A12        1.87870  -0.00003   0.00020   0.00009   0.00032   1.87901
+    D1        2.96706   0.00078   0.00000   0.00000  -0.00000   2.96706
+    D2       -1.21603   0.00047   0.00855  -0.00030   0.00828  -1.20775
+    D3        0.87784   0.00051   0.00863   0.00037   0.00896   0.88680
+    D4       -1.21603   0.00047   0.00855  -0.00030   0.00828  -1.20775
+    D5        0.88406   0.00017   0.01709  -0.00060   0.01655   0.90062
+    D6        2.97793   0.00020   0.01717   0.00007   0.01724   2.99517
+    D7        0.87784   0.00051   0.00863   0.00037   0.00896   0.88680
+    D8        2.97793   0.00020   0.01717   0.00007   0.01724   2.99517
+    D9       -1.21138   0.00024   0.01726   0.00074   0.01792  -1.19346
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000314     0.000450     YES
+ RMS     Force            0.000141     0.000300     YES
+ Maximum Displacement     0.013557     0.001800     NO
+ RMS     Displacement     0.006048     0.001200     NO
+ Predicted change in Energy=-1.332136D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014043    0.001512    0.004483
+      2          6           0       -1.514043   -0.001512    0.004483
+      3          1           0        0.405053    1.010315   -0.083706
+      4          1           0        0.412920   -0.437152    0.913501
+      5          1           0        0.403502   -0.567530   -0.834278
+      6          1           0       -1.905053   -1.010315   -0.083706
+      7          1           0       -1.912920    0.437152    0.913501
+      8          1           0       -1.903502    0.567530   -0.834278
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528088   0.000000
+     3  H    1.085518   2.171290   0.000000
+     4  H    1.085285   2.174691   1.757738   0.000000
+     5  H    1.085821   2.168150   1.747271   1.752661   0.000000
+     6  H    2.171290   1.085518   3.069126   2.587651   2.467559
+     7  H    2.174691   1.085285   2.587651   2.484741   3.070819
+     8  H    2.168150   1.085821   2.467559   3.070819   2.571114
+                    6          7          8
+     6  H    0.000000
+     7  H    1.757738   0.000000
+     8  H    1.747271   1.752661   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764044    0.001992
+      2          6           0       -0.000000   -0.764044    0.001992
+      3          1           0       -1.008027    1.157050   -0.086196
+      4          1           0        0.439452    1.162052    0.911011
+      5          1           0        0.569812    1.152377   -0.836769
+      6          1           0        1.008027   -1.157050   -0.086196
+      7          1           0       -0.439452   -1.162052    0.911011
+      8          1           0       -0.569812   -1.152377   -0.836769
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6300027          20.0553199          20.0494379
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3748767769 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000   -0.000056 Ang=  -0.01 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2284591083     A.U. after    8 cycles
+            NFock=  8  Conv=0.17D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after    -0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000009033   -0.000172290   -0.001721468
+      2        6          -0.000009033    0.000172290   -0.001721468
+      3        1           0.000027545    0.000157661    0.001739976
+      4        1           0.000001683   -0.000002626   -0.000021617
+      5        1           0.000001460   -0.000018325    0.000003109
+      6        1          -0.000027545   -0.000157661    0.001739976
+      7        1          -0.000001683    0.000002626   -0.000021617
+      8        1          -0.000001460    0.000018325    0.000003109
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.001739976 RMS     0.000709881
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.001367510 RMS     0.000403871
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    36 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.32D-05 DEPred=-1.33D-05 R= 9.91D-01
+ TightC=F SS=  1.41D+00  RLast= 4.04D-02 DXNew= 2.1585D+00 1.2126D-01
+ Trust test= 9.91D-01 RLast= 4.04D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01596   0.05701   0.05798   0.06059   0.15209
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18975   0.21450
+     Eigenvalues ---    0.34806   0.41219   0.46208   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478541000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-3.76119535D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99754    0.00246
+ Iteration  1 RMS(Cart)=  0.00010188 RMS(Int)=  0.00000020
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000020
+ Iteration  1 RMS(Cart)=  0.00000054 RMS(Int)=  0.00000080
+ ClnCor:  largest displacement from symmetrization is 1.68D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88767   0.00004  -0.00000   0.00008   0.00008   2.88775
+    R2        2.05133   0.00002   0.00000   0.00003   0.00003   2.05136
+    R3        2.05089  -0.00002   0.00000  -0.00003  -0.00003   2.05086
+    R4        2.05190   0.00001   0.00000   0.00002   0.00002   2.05192
+    R5        2.05133   0.00002   0.00000   0.00003   0.00003   2.05136
+    R6        2.05089  -0.00002   0.00000  -0.00003  -0.00003   2.05086
+    R7        2.05190   0.00001   0.00000   0.00002   0.00002   2.05192
+    A1        1.94126   0.00003   0.00000   0.00023   0.00023   1.94149
+    A2        1.94629  -0.00024  -0.00001  -0.00002  -0.00003   1.94626
+    A3        1.93654   0.00023   0.00001  -0.00008  -0.00007   1.93646
+    A4        1.88734  -0.00047  -0.00001   0.00000  -0.00001   1.88733
+    A5        1.87033   0.00046   0.00001   0.00003   0.00004   1.87037
+    A6        1.87901  -0.00001  -0.00000  -0.00016  -0.00016   1.87885
+    A7        1.94126   0.00003   0.00000   0.00023   0.00023   1.94149
+    A8        1.94629  -0.00024  -0.00001  -0.00002  -0.00003   1.94626
+    A9        1.93654   0.00023   0.00001  -0.00008  -0.00007   1.93646
+   A10        1.88734  -0.00047  -0.00001   0.00000  -0.00001   1.88733
+   A11        1.87033   0.00046   0.00001   0.00003   0.00004   1.87037
+   A12        1.87901  -0.00001  -0.00000  -0.00016  -0.00016   1.87885
+    D1        2.96706   0.00137   0.00000   0.00000  -0.00000   2.96706
+    D2       -1.20775   0.00063  -0.00002   0.00014   0.00012  -1.20763
+    D3        0.88680   0.00061  -0.00002  -0.00013  -0.00015   0.88665
+    D4       -1.20775   0.00063  -0.00002   0.00014   0.00012  -1.20763
+    D5        0.90062  -0.00011  -0.00004   0.00029   0.00025   0.90086
+    D6        2.99517  -0.00013  -0.00004   0.00001  -0.00003   2.99514
+    D7        0.88680   0.00061  -0.00002  -0.00013  -0.00015   0.88665
+    D8        2.99517  -0.00013  -0.00004   0.00001  -0.00003   2.99514
+    D9       -1.19346  -0.00014  -0.00004  -0.00026  -0.00031  -1.19377
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000040     0.000450     YES
+ RMS     Force            0.000017     0.000300     YES
+ Maximum Displacement     0.000276     0.001800     YES
+ RMS     Displacement     0.000102     0.001200     YES
+ Predicted change in Energy=-1.657946D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5281         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0855         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0853         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0858         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0855         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0853         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0858         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.2258         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              111.5142         -DE/DX =   -0.0002              !
+ ! A3    A(2,1,5)              110.9553         -DE/DX =    0.0002              !
+ ! A4    A(3,1,4)              108.1368         -DE/DX =   -0.0005              !
+ ! A5    A(3,1,5)              107.1621         -DE/DX =    0.0005              !
+ ! A6    A(4,1,5)              107.6594         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.2258         -DE/DX =    0.0                 !
+ ! A8    A(1,2,7)              111.5142         -DE/DX =   -0.0002              !
+ ! A9    A(1,2,8)              110.9553         -DE/DX =    0.0002              !
+ ! A10   A(6,2,7)              108.1368         -DE/DX =   -0.0005              !
+ ! A11   A(6,2,8)              107.1621         -DE/DX =    0.0005              !
+ ! A12   A(7,2,8)              107.6594         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)            170.0003         -DE/DX =    0.0014              !
+ ! D2    D(3,1,2,7)            -69.1991         -DE/DX =    0.0006              !
+ ! D3    D(3,1,2,8)             50.8099         -DE/DX =    0.0006              !
+ ! D4    D(4,1,2,6)            -69.1991         -DE/DX =    0.0006              !
+ ! D5    D(4,1,2,7)             51.6016         -DE/DX =   -0.0001              !
+ ! D6    D(4,1,2,8)            171.6106         -DE/DX =   -0.0001              !
+ ! D7    D(5,1,2,6)             50.8099         -DE/DX =    0.0006              !
+ ! D8    D(5,1,2,7)            171.6106         -DE/DX =   -0.0001              !
+ ! D9    D(5,1,2,8)            -68.3804         -DE/DX =   -0.0001              !
+ --------------------------------------------------------------------------------
+ Iteration  1 RMS(Cart)=  0.01701007 RMS(Int)=  0.02533346
+ Iteration  2 RMS(Cart)=  0.00041514 RMS(Int)=  0.02532973
+ Iteration  3 RMS(Cart)=  0.00001307 RMS(Int)=  0.02532973
+ Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.02532973
+ Iteration  1 RMS(Cart)=  0.01004016 RMS(Int)=  0.01493572
+ Iteration  2 RMS(Cart)=  0.00592421 RMS(Int)=  0.01664299
+ Iteration  3 RMS(Cart)=  0.00349340 RMS(Int)=  0.01895686
+ Iteration  4 RMS(Cart)=  0.00205912 RMS(Int)=  0.02062740
+ Iteration  5 RMS(Cart)=  0.00121337 RMS(Int)=  0.02169238
+ Iteration  6 RMS(Cart)=  0.00071488 RMS(Int)=  0.02234349
+ Iteration  7 RMS(Cart)=  0.00042115 RMS(Int)=  0.02273452
+ Iteration  8 RMS(Cart)=  0.00024809 RMS(Int)=  0.02296730
+ Iteration  9 RMS(Cart)=  0.00014614 RMS(Int)=  0.02310524
+ Iteration 10 RMS(Cart)=  0.00008608 RMS(Int)=  0.02318677
+ Iteration 11 RMS(Cart)=  0.00005070 RMS(Int)=  0.02323489
+ Iteration 12 RMS(Cart)=  0.00002987 RMS(Int)=  0.02326327
+ Iteration 13 RMS(Cart)=  0.00001759 RMS(Int)=  0.02327999
+ Iteration 14 RMS(Cart)=  0.00001036 RMS(Int)=  0.02328985
+ Iteration 15 RMS(Cart)=  0.00000610 RMS(Int)=  0.02329566
+ Iteration 16 RMS(Cart)=  0.00000360 RMS(Int)=  0.02329908
+ Iteration 17 RMS(Cart)=  0.00000212 RMS(Int)=  0.02330109
+ Iteration 18 RMS(Cart)=  0.00000125 RMS(Int)=  0.02330228
+ Iteration 19 RMS(Cart)=  0.00000073 RMS(Int)=  0.02330298
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.014066    0.000496   -0.024937
+      2          6           0       -1.514066   -0.000496   -0.024937
+      3          1           0        0.407841    1.012436   -0.024939
+      4          1           0        0.380577   -0.437058    0.898174
+      5          1           0        0.434077   -0.569416   -0.848298
+      6          1           0       -1.907841   -1.012436   -0.024939
+      7          1           0       -1.880577    0.437058    0.898174
+      8          1           0       -1.934077    0.569416   -0.848298
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.528131   0.000000
+     3  H    1.085855   2.172500   0.000000
+     4  H    1.085319   2.152298   1.718695   0.000000
+     5  H    1.085879   2.190172   1.783498   1.752297   0.000000
+     6  H    2.172500   1.085855   3.076116   2.533782   2.521660
+     7  H    2.152298   1.085319   2.533782   2.424230   3.069328
+     8  H    2.190172   1.085879   2.521660   3.069328   2.627755
+                    6          7          8
+     6  H    0.000000
+     7  H    1.718695   0.000000
+     8  H    1.783498   1.752297   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.764066   -0.011083
+      2          6           0       -0.000000   -0.764066   -0.011083
+      3          1           0       -1.011684    1.158498   -0.011085
+      4          1           0        0.437791    1.130293    0.912028
+      5          1           0        0.570185    1.183707   -0.834444
+      6          1           0        1.011684   -1.158498   -0.011085
+      7          1           0       -0.437791   -1.130293    0.912028
+      8          1           0       -0.570185   -1.183707   -0.834444
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.6791037          20.0559647          20.0385147
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3731647442 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.26D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000   -0.000000    0.000000   -0.000451 Ang=  -0.05 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (B) (A) (A) (B) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251601.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2275665108     A.U. after    9 cycles
+            NFock=  9  Conv=0.17D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000038139    0.000428858    0.008050761
+      2        6           0.000038139   -0.000428858    0.008050761
+      3        1          -0.000135485   -0.000067293   -0.006517136
+      4        1           0.000255996   -0.004244004   -0.000483368
+      5        1          -0.000344928    0.003796835   -0.001050256
+      6        1           0.000135485    0.000067293   -0.006517136
+      7        1          -0.000255996    0.004244004   -0.000483368
+      8        1           0.000344928   -0.003796835   -0.001050256
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.008050761 RMS     0.003433230
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.005569336 RMS     0.002090372
+ Search for a local minimum.
+ Step number   1 out of a maximum of   38 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ ITU=  0
+     Eigenvalues ---    0.01598   0.05461   0.06003   0.06043   0.15227
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18977   0.21430
+     Eigenvalues ---    0.34833   0.41220   0.46209   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478551000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.12354752D-03 EMin= 1.59817337D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.05083647 RMS(Int)=  0.00207528
+ Iteration  2 RMS(Cart)=  0.00186893 RMS(Int)=  0.00040368
+ Iteration  3 RMS(Cart)=  0.00000069 RMS(Int)=  0.00040368
+ Iteration  1 RMS(Cart)=  0.00000727 RMS(Int)=  0.00001081
+ Iteration  2 RMS(Cart)=  0.00000429 RMS(Int)=  0.00001205
+ Iteration  3 RMS(Cart)=  0.00000253 RMS(Int)=  0.00001373
+ Iteration  4 RMS(Cart)=  0.00000149 RMS(Int)=  0.00001494
+ Iteration  5 RMS(Cart)=  0.00000088 RMS(Int)=  0.00001571
+ ClnCor:  largest displacement from symmetrization is 5.71D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88775  -0.00026   0.00000  -0.00223  -0.00223   2.88552
+    R2        2.05197  -0.00011   0.00000  -0.00012  -0.00012   2.05185
+    R3        2.05095   0.00139   0.00000   0.00071   0.00071   2.05167
+    R4        2.05201  -0.00133   0.00000  -0.00050  -0.00050   2.05152
+    R5        2.05197  -0.00011   0.00000  -0.00012  -0.00012   2.05185
+    R6        2.05095   0.00139   0.00000   0.00071   0.00071   2.05167
+    R7        2.05201  -0.00133   0.00000  -0.00050  -0.00050   2.05152
+    A1        1.94255  -0.00020   0.00000   0.00063  -0.00015   1.94239
+    A2        1.91499   0.00107   0.00000   0.02246   0.02223   1.93722
+    A3        1.96758  -0.00110   0.00000  -0.02416  -0.02450   1.94308
+    A4        1.82684   0.00316   0.00000   0.04792   0.04728   1.87412
+    A5        1.92713  -0.00254   0.00000  -0.04159  -0.04243   1.88471
+    A6        1.87833  -0.00003   0.00000   0.00087   0.00107   1.87940
+    A7        1.94255  -0.00020   0.00000   0.00063  -0.00015   1.94239
+    A8        1.91499   0.00107   0.00000   0.02246   0.02223   1.93722
+    A9        1.96758  -0.00110   0.00000  -0.02416  -0.02450   1.94308
+   A10        1.82684   0.00316   0.00000   0.04792   0.04728   1.87412
+   A11        1.92713  -0.00254   0.00000  -0.04159  -0.04243   1.88471
+   A12        1.87833  -0.00003   0.00000   0.00087   0.00107   1.87940
+    D1        3.14159  -0.00557   0.00000   0.00000   0.00001  -3.14159
+    D2       -1.12796  -0.00119   0.00000   0.07237   0.07260  -1.05535
+    D3        0.96511  -0.00120   0.00000   0.07315   0.07289   1.03800
+    D4       -1.12796  -0.00119   0.00000   0.07237   0.07260  -1.05535
+    D5        0.88568   0.00320   0.00000   0.14474   0.14520   1.03088
+    D6        2.97875   0.00318   0.00000   0.14552   0.14548   3.12424
+    D7        0.96511  -0.00120   0.00000   0.07315   0.07289   1.03800
+    D8        2.97875   0.00318   0.00000   0.14552   0.14548   3.12424
+    D9       -1.21136   0.00317   0.00000   0.14630   0.14577  -1.06559
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.002765     0.000450     NO
+ RMS     Force            0.001318     0.000300     NO
+ Maximum Displacement     0.114368     0.001800     NO
+ RMS     Displacement     0.050867     0.001200     NO
+ Predicted change in Energy=-1.186506D-03
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013474    0.001360   -0.002712
+      2          6           0       -1.513474   -0.001360   -0.002712
+      3          1           0        0.405924    1.013744   -0.002709
+      4          1           0        0.403343   -0.497579    0.879217
+      5          1           0        0.409273   -0.511593   -0.873795
+      6          1           0       -1.905924   -1.013744   -0.002709
+      7          1           0       -1.903343    0.497579    0.879217
+      8          1           0       -1.909273    0.511593   -0.873795
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.526950   0.000000
+     3  H    1.085790   2.171296   0.000000
+     4  H    1.085696   2.167537   1.749828   0.000000
+     5  H    1.085617   2.171654   1.756547   1.753078   0.000000
+     6  H    2.171296   1.085790   3.074956   2.525259   2.524101
+     7  H    2.167537   1.085696   2.525259   2.512198   3.072405
+     8  H    2.171654   1.085617   2.524101   3.072405   2.534279
+                    6          7          8
+     6  H    0.000000
+     7  H    1.749828   0.000000
+     8  H    1.756547   1.753078   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763475   -0.001205
+      2          6           0       -0.000000   -0.763475   -0.001205
+      3          1           0       -1.011684    1.157728   -0.001203
+      4          1           0        0.499632    1.152455    0.880723
+      5          1           0        0.513658    1.158360   -0.872288
+      6          1           0        1.011684   -1.157728   -0.001203
+      7          1           0       -0.499632   -1.152455    0.880723
+      8          1           0       -0.513658   -1.158360   -0.872288
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5757179          20.0786303          20.0779788
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3865295082 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=     0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000385 Ang=   0.04 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (B) (A) (A) (A) (B)
+       Virtual   (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
+                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287406647     A.U. after    9 cycles
+            NFock=  9  Conv=0.15D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation    -0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000276525   -0.000312273    0.000930774
+      2        6          -0.000276525    0.000312273    0.000930774
+      3        1          -0.000185789   -0.000104040   -0.000683687
+      4        1           0.000112531   -0.000367309   -0.000168997
+      5        1           0.000064529    0.000435908   -0.000078090
+      6        1           0.000185789    0.000104040   -0.000683687
+      7        1          -0.000112531    0.000367309   -0.000168997
+      8        1          -0.000064529   -0.000435908   -0.000078090
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000930774 RMS     0.000400989
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000589344 RMS     0.000249083
+ Search for a local minimum.
+ Step number   2 out of a maximum of   38 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -1.17D-03 DEPred=-1.19D-03 R= 9.90D-01
+ TightC=F SS=  1.41D+00  RLast= 3.41D-01 DXNew= 2.1585D+00 1.0222D+00
+ Trust test= 9.90D-01 RLast= 3.41D-01 DXMaxT set to 1.28D+00
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.01621   0.05724   0.05785   0.06073   0.15217
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.18972   0.21442
+     Eigenvalues ---    0.34831   0.41218   0.46146   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478541000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ RFO step:  Lambda=-2.56126642D-06 EMin= 1.62086501D-02
+ Quartic linear search produced a step of  0.11795.
+ Iteration  1 RMS(Cart)=  0.00613149 RMS(Int)=  0.00006101
+ Iteration  2 RMS(Cart)=  0.00002729 RMS(Int)=  0.00005338
+ Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005338
+ Iteration  1 RMS(Cart)=  0.00000199 RMS(Int)=  0.00000295
+ Iteration  2 RMS(Cart)=  0.00000117 RMS(Int)=  0.00000329
+ Iteration  3 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000375
+ ClnCor:  largest displacement from symmetrization is 2.28D-10 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88552   0.00027  -0.00026   0.00098   0.00072   2.88624
+    R2        2.05185  -0.00016  -0.00001  -0.00037  -0.00039   2.05146
+    R3        2.05167   0.00007   0.00008  -0.00023  -0.00015   2.05152
+    R4        2.05152  -0.00012  -0.00006  -0.00001  -0.00007   2.05145
+    R5        2.05185  -0.00016  -0.00001  -0.00037  -0.00039   2.05146
+    R6        2.05167   0.00007   0.00008  -0.00023  -0.00015   2.05152
+    R7        2.05152  -0.00012  -0.00006  -0.00001  -0.00007   2.05145
+    A1        1.94239  -0.00026  -0.00002  -0.00163  -0.00175   1.94064
+    A2        1.93722   0.00030   0.00262   0.00119   0.00378   1.94100
+    A3        1.94308   0.00003  -0.00289   0.00096  -0.00198   1.94110
+    A4        1.87412   0.00032   0.00558  -0.00024   0.00526   1.87938
+    A5        1.88471  -0.00027  -0.00500  -0.00027  -0.00539   1.87932
+    A6        1.87940  -0.00011   0.00013  -0.00003   0.00012   1.87952
+    A7        1.94239  -0.00026  -0.00002  -0.00163  -0.00175   1.94064
+    A8        1.93722   0.00030   0.00262   0.00119   0.00378   1.94100
+    A9        1.94308   0.00003  -0.00289   0.00096  -0.00198   1.94110
+   A10        1.87412   0.00032   0.00558  -0.00024   0.00526   1.87938
+   A11        1.88471  -0.00027  -0.00500  -0.00027  -0.00539   1.87932
+   A12        1.87940  -0.00011   0.00013  -0.00003   0.00012   1.87952
+    D1       -3.14159  -0.00059   0.00000   0.00000  -0.00000  -3.14159
+    D2       -1.05535  -0.00017   0.00856  -0.00059   0.00800  -1.04735
+    D3        1.03800  -0.00009   0.00860   0.00081   0.00937   1.04737
+    D4       -1.05535  -0.00017   0.00856  -0.00059   0.00800  -1.04735
+    D5        1.03088   0.00026   0.01713  -0.00119   0.01600   1.04688
+    D6        3.12424   0.00034   0.01716   0.00021   0.01737  -3.14158
+    D7        1.03800  -0.00009   0.00860   0.00081   0.00937   1.04737
+    D8        3.12424   0.00034   0.01716   0.00021   0.01737  -3.14158
+    D9       -1.06559   0.00042   0.01719   0.00161   0.01873  -1.04685
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000360     0.000450     YES
+ RMS     Force            0.000182     0.000300     YES
+ Maximum Displacement     0.013653     0.001800     NO
+ RMS     Displacement     0.006130     0.001200     NO
+ Predicted change in Energy=-1.448168D-05
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013665    0.000721   -0.000015
+      2          6           0       -1.513665   -0.000721   -0.000015
+      3          1           0        0.405116    1.013271   -0.000012
+      4          1           0        0.406923   -0.504804    0.876544
+      5          1           0        0.407008   -0.504757   -0.876517
+      6          1           0       -1.905116   -1.013271   -0.000012
+      7          1           0       -1.906923    0.504804    0.876544
+      8          1           0       -1.907008    0.504757   -0.876517
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527330   0.000000
+     3  H    1.085584   2.170230   0.000000
+     4  H    1.085616   2.170510   1.752971   0.000000
+     5  H    1.085580   2.170552   1.752904   1.753061   0.000000
+     6  H    2.170230   1.085584   3.073116   2.524364   2.524434
+     7  H    2.170510   1.085616   2.524364   2.524519   3.073551
+     8  H    2.170552   1.085580   2.524434   3.073551   2.524637
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752971   0.000000
+     8  H    1.752904   1.753061   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.000000    0.763665   -0.000006
+      2          6           0       -0.000000   -0.763665   -0.000006
+      3          1           0       -1.012181    1.156071   -0.000004
+      4          1           0        0.505895    1.156447    0.876552
+      5          1           0        0.505848    1.156531   -0.876509
+      6          1           0        1.012181   -1.156071   -0.000004
+      7          1           0       -0.505895   -1.156447    0.876552
+      8          1           0       -0.505848   -1.156531   -0.876509
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5922017          20.0716361          20.0711712
+ Standard basis: 6-31G(d) (6D, 7F)
+ There are    21 symmetry adapted cartesian basis functions of A   symmetry.
+ There are    21 symmetry adapted cartesian basis functions of B   symmetry.
+ There are    21 symmetry adapted basis functions of A   symmetry.
+ There are    21 symmetry adapted basis functions of B   symmetry.
+    42 basis functions,    80 primitive gaussians,    42 cartesian basis functions
+     9 alpha electrons        9 beta electrons
+       nuclear repulsion energy        42.3840811348 Hartrees.
+ NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    42 RedAO= T EigKep=  8.27D-03  NBF=    21    21
+ NBsUse=    42 1.00D-06 EigRej= -1.00D+00 NBFU=    21    21
+ Initial guess from the checkpoint file:  "HC_CT_CT_HC_multiplicity_1.chk"
+ B after Tr=    -0.000000   -0.000000    0.000000
+         Rot=    1.000000    0.000000   -0.000000   -0.000284 Ang=  -0.03 deg.
+ Initial guess orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (A) (B)
+       Virtual   (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
+                 (A) (B) (B) (A) (B) (A) (B) (A) (B)
+ Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1251629.
+ Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(UHF) =  -79.2287549865     A.U. after    8 cycles
+            NFock=  8  Conv=0.26D-08     -V/T= 2.0004
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000012378    0.000078419    0.000017436
+      2        6          -0.000012378   -0.000078419    0.000017436
+      3        1           0.000035507    0.000004829    0.000004179
+      4        1          -0.000007432   -0.000001038   -0.000019148
+      5        1          -0.000006254   -0.000018468   -0.000002467
+      6        1          -0.000035507   -0.000004829    0.000004179
+      7        1           0.000007432    0.000001038   -0.000019148
+      8        1           0.000006254    0.000018468   -0.000002467
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000078419 RMS     0.000026953
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000053082 RMS     0.000020220
+ Search for a local minimum.
+ Step number   3 out of a maximum of   38 on scan point    37 out of    37
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -1.43D-05 DEPred=-1.45D-05 R= 9.89D-01
+ TightC=F SS=  1.41D+00  RLast= 4.09D-02 DXNew= 2.1585D+00 1.2262D-01
+ Trust test= 9.89D-01 RLast= 4.09D-02 DXMaxT set to 1.28D+00
+ ITU=  1  1  0
+     Eigenvalues ---    0.01607   0.05753   0.05756   0.06089   0.15215
+     Eigenvalues ---    0.16000   0.16000   0.16000   0.19252   0.21450
+     Eigenvalues ---    0.34759   0.41229   0.46183   0.47689   0.47689
+     Eigenvalues ---    0.47690   0.478861000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
+     Eigenvalues --- 1000.000001000.000001000.00000
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda=-6.65328694D-08.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99828    0.00172
+ Iteration  1 RMS(Cart)=  0.00012294 RMS(Int)=  0.00000002
+ Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
+ Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000061
+ ClnCor:  largest displacement from symmetrization is 1.28D-11 for atom     6.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.88624   0.00003  -0.00000   0.00008   0.00007   2.88631
+    R2        2.05146   0.00002   0.00000   0.00003   0.00003   2.05149
+    R3        2.05152  -0.00002   0.00000  -0.00004  -0.00004   2.05148
+    R4        2.05145   0.00001   0.00000   0.00002   0.00002   2.05147
+    R5        2.05146   0.00002   0.00000   0.00003   0.00003   2.05149
+    R6        2.05152  -0.00002   0.00000  -0.00004  -0.00004   2.05148
+    R7        2.05145   0.00001   0.00000   0.00002   0.00002   2.05147
+    A1        1.94064   0.00005   0.00000   0.00030   0.00031   1.94095
+    A2        1.94100  -0.00001  -0.00001  -0.00009  -0.00010   1.94090
+    A3        1.94110  -0.00002   0.00000  -0.00015  -0.00015   1.94095
+    A4        1.87938  -0.00001  -0.00001   0.00002   0.00001   1.87939
+    A5        1.87932  -0.00001   0.00001   0.00003   0.00004   1.87936
+    A6        1.87952   0.00000  -0.00000  -0.00012  -0.00012   1.87940
+    A7        1.94064   0.00005   0.00000   0.00030   0.00031   1.94095
+    A8        1.94100  -0.00001  -0.00001  -0.00009  -0.00010   1.94090
+    A9        1.94110  -0.00002   0.00000  -0.00015  -0.00015   1.94095
+   A10        1.87938  -0.00001  -0.00001   0.00002   0.00001   1.87939
+   A11        1.87932  -0.00001   0.00001   0.00003   0.00004   1.87936
+   A12        1.87952   0.00000  -0.00000  -0.00012  -0.00012   1.87940
+    D1       -3.14159   0.00000   0.00000   0.00000  -0.00000  -3.14159
+    D2       -1.04735   0.00001  -0.00001   0.00017   0.00016  -1.04720
+    D3        1.04737  -0.00001  -0.00002  -0.00014  -0.00016   1.04721
+    D4       -1.04735   0.00001  -0.00001   0.00017   0.00016  -1.04720
+    D5        1.04688   0.00002  -0.00003   0.00034   0.00032   1.04719
+    D6       -3.14158  -0.00000  -0.00003   0.00003  -0.00000  -3.14158
+    D7        1.04737  -0.00001  -0.00002  -0.00014  -0.00016   1.04721
+    D8       -3.14158  -0.00000  -0.00003   0.00003  -0.00000  -3.14158
+    D9       -1.04685  -0.00002  -0.00003  -0.00029  -0.00032  -1.04717
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000053     0.000450     YES
+ RMS     Force            0.000021     0.000300     YES
+ Maximum Displacement     0.000343     0.001800     YES
+ RMS     Displacement     0.000123     0.001200     YES
+ Predicted change in Energy=-3.325976D-08
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.5273         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0856         -DE/DX =    0.0                 !
+ ! R5    R(2,6)                  1.0856         -DE/DX =    0.0                 !
+ ! R6    R(2,7)                  1.0856         -DE/DX =    0.0                 !
+ ! R7    R(2,8)                  1.0856         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              111.1905         -DE/DX =    0.0001              !
+ ! A2    A(2,1,4)              111.2111         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              111.2166         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              107.6803         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              107.677          -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              107.6887         -DE/DX =    0.0                 !
+ ! A7    A(1,2,6)              111.1905         -DE/DX =    0.0001              !
+ ! A8    A(1,2,7)              111.2111         -DE/DX =    0.0                 !
+ ! A9    A(1,2,8)              111.2166         -DE/DX =    0.0                 !
+ ! A10   A(6,2,7)              107.6803         -DE/DX =    0.0                 !
+ ! A11   A(6,2,8)              107.677          -DE/DX =    0.0                 !
+ ! A12   A(7,2,8)              107.6887         -DE/DX =    0.0                 !
+ ! D1    D(3,1,2,6)           -179.9998         -DE/DX =    0.0                 !
+ ! D2    D(3,1,2,7)            -60.009          -DE/DX =    0.0                 !
+ ! D3    D(3,1,2,8)             60.01           -DE/DX =    0.0                 !
+ ! D4    D(4,1,2,6)            -60.009          -DE/DX =    0.0                 !
+ ! D5    D(4,1,2,7)             59.9818         -DE/DX =    0.0                 !
+ ! D6    D(4,1,2,8)           -179.9993         -DE/DX =    0.0                 !
+ ! D7    D(5,1,2,6)             60.01           -DE/DX =    0.0                 !
+ ! D8    D(5,1,2,7)           -179.9993         -DE/DX =    0.0                 !
+ ! D9    D(5,1,2,8)            -59.9803         -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ Summary of Optimized Potential Surface Scan (add -79.0 to energies):
+                           1         2         3         4         5
+     Eigenvalues --    -0.22875  -0.22846  -0.22764  -0.22647  -0.22526
+           R1           1.52752   1.52799   1.53022   1.53345   1.53705
+           R2           1.08563   1.08552   1.08532   1.08506   1.08478
+           R3           1.08563   1.08627   1.08582   1.08600   1.08546
+           R4           1.08563   1.08483   1.08502   1.08445   1.08450
+           R5           1.08563   1.08552   1.08532   1.08506   1.08478
+           R6           1.08563   1.08627   1.08582   1.08600   1.08546
+           R7           1.08563   1.08483   1.08502   1.08445   1.08450
+           A1         111.19977 111.24629 111.32231 111.41800 111.48547
+           A2         111.19979 110.91302 110.81843 110.86467 111.10183
+           A3         111.19979 111.52646 111.78287 111.96921 112.01166
+           A4         107.68871 107.15565 106.70111 106.41012 106.39668
+           A5         107.68871 108.13644 108.43105 108.48811 108.26401
+           A6         107.68870 107.67576 107.57064 107.44686 107.31887
+           A7         111.19977 111.24629 111.32231 111.41800 111.48547
+           A8         111.19979 110.91302 110.81843 110.86467 111.10183
+           A9         111.19979 111.52646 111.78287 111.96921 112.01166
+           A10        107.68871 107.15565 106.70111 106.41012 106.39668
+           A11        107.68871 108.13644 108.43105 108.48811 108.26401
+           A12        107.68870 107.67576 107.57064 107.44686 107.31887
+           D1         180.00000-169.99979-159.99969-149.99977-139.99976
+           D2         -60.00000 -50.83198 -41.41476 -31.68752 -21.50550
+           D3          60.00000  69.17738  78.56882  88.29559  98.50650
+           D4         -60.00000 -50.83198 -41.41476 -31.68752 -21.50550
+           D5          60.00000  68.33584  77.17016  86.62473  96.98877
+           D6         180.00000-171.65481-162.84626-153.39217-142.99924
+           D7          60.00000  69.17738  78.56882  88.29559  98.50650
+           D8         180.00000-171.65481-162.84626-153.39217-142.99924
+           D9         -60.00000 -51.64546 -42.86267 -33.40906 -22.98725
+                           6         7         8         9        10
+     Eigenvalues --    -0.22434  -0.22400  -0.22434  -0.22526  -0.22647
+           R1           1.54000   1.54117   1.54005   1.53714   1.53353
+           R2           1.08461   1.08461   1.08475   1.08499   1.08524
+           R3           1.08523   1.08464   1.08442   1.08430   1.08449
+           R4           1.08429   1.08462   1.08493   1.08544   1.08576
+           R5           1.08461   1.08461   1.08475   1.08499   1.08524
+           R6           1.08523   1.08464   1.08442   1.08430   1.08449
+           R7           1.08429   1.08462   1.08493   1.08544   1.08576
+           A1         111.54377 111.60545 111.61992 111.58320 111.51288
+           A2         111.43328 111.71534 111.88340 111.91154 111.80617
+           A3         111.89540 111.65068 111.35280 111.08501 110.91692
+           A4         106.67582 107.18860 107.77069 108.25108 108.49226
+           A5         107.79464 107.19511 106.66709 106.36482 106.36975
+           A6         107.22857 107.21499 107.27829 107.38537 107.50333
+           A7         111.54377 111.60545 111.61992 111.58320 111.51288
+           A8         111.43328 111.71534 111.88340 111.91154 111.80617
+           A9         111.89540 111.65068 111.35280 111.08501 110.91692
+           A10        106.67582 107.18860 107.77069 108.25108 108.49226
+           A11        107.79464 107.19511 106.66709 106.36482 106.36975
+           A12        107.22857 107.21499 107.27829 107.38537 107.50333
+           D1        -129.99975-119.99970-109.99967 -99.99969 -89.99977
+           D2         -10.89470  -0.00930  10.86343  21.47614  31.66228
+           D3         109.15160 120.04598 130.90940 141.49335 151.64323
+           D4         -10.89470  -0.00930  10.86343  21.47614  31.66228
+           D5         108.21035 119.98110 131.72653 142.95198 153.32434
+           D6        -131.74335-119.96362-108.22750 -97.03081 -86.69471
+           D7         109.15160 120.04598 130.90940 141.49335 151.64323
+           D8        -131.74335-119.96362-108.22750 -97.03081 -86.69471
+           D9         -11.69706   0.09166  11.81846  22.98639  33.28623
+                          11        12        13        14        15
+     Eigenvalues --    -0.22763  -0.22846  -0.22876  -0.22846  -0.22763
+           R1           1.53028   1.52809   1.52731   1.52807   1.53024
+           R2           1.08545   1.08558   1.08560   1.08549   1.08532
+           R3           1.08477   1.08522   1.08559   1.08598   1.08604
+           R4           1.08594   1.08582   1.08560   1.08516   1.08482
+           R5           1.08545   1.08558   1.08560   1.08549   1.08532
+           R6           1.08477   1.08522   1.08559   1.08598   1.08604
+           R7           1.08594   1.08582   1.08560   1.08516   1.08482
+           A1         111.40968 111.29185 111.20411 111.19627 111.26429
+           A2         111.61325 111.39990 111.19986 111.03741 110.96086
+           A3         110.89408 111.00331 111.20889 111.46040 111.69749
+           A4         108.45209 108.15185 107.68085 107.15148 106.67726
+           A5         106.65439 107.13789 107.68028 108.15486 108.45995
+           A6         107.60621 107.66986 107.69065 107.65415 107.56943
+           A7         111.40968 111.29185 111.20411 111.19627 111.26429
+           A8         111.61325 111.39990 111.19986 111.03741 110.96086
+           A9         110.89408 111.00331 111.20889 111.46040 111.69749
+           A10        108.45209 108.15185 107.68085 107.15148 106.67726
+           A11        106.65439 107.13789 107.68028 108.15486 108.45995
+           A12        107.60621 107.66986 107.69065 107.65415 107.56943
+           D1         -79.99970 -69.99961 -59.99959 -49.99960 -39.99965
+           D2          41.40145  50.78729  59.99342  69.21212  78.61070
+           D3         161.36796 170.76542-179.99795-170.76607-161.36757
+           D4          41.40145  50.78729  59.99342  69.21212  78.61070
+           D5         162.80260 171.57419 179.98643-171.57616-162.77896
+           D6         -77.23089 -68.44768 -60.00493 -51.55434 -42.75722
+           D7         161.36796 170.76542-179.99795-170.76607-161.36757
+           D8         -77.23089 -68.44768 -60.00493 -51.55434 -42.75722
+           D9          42.73562  51.53046  60.00370  68.46747  77.26451
+                          16        17        18        19        20
+     Eigenvalues --    -0.22647  -0.22526  -0.22434  -0.22400  -0.22434
+           R1           1.53347   1.53708   1.54004   1.54123   1.54012
+           R2           1.08506   1.08487   1.08469   1.08466   1.08471
+           R3           1.08606   1.08561   1.08519   1.08463   1.08435
+           R4           1.08439   1.08426   1.08423   1.08457   1.08503
+           R5           1.08506   1.08487   1.08469   1.08466   1.08471
+           R6           1.08606   1.08561   1.08519   1.08463   1.08435
+           R7           1.08439   1.08426   1.08423   1.08457   1.08503
+           A1         111.39304 111.52370 111.61868 111.64475 111.60193
+           A2         110.98870 111.14119 111.38546 111.66052 111.86579
+           A3         111.86951 111.93510 111.86601 111.66587 111.39957
+           A4         106.37703 106.35482 106.64983 107.19427 107.81154
+           A5         108.52066 108.28901 107.80216 107.18355 106.63768
+           A6         107.45118 107.33562 107.24909 107.22126 107.25494
+           A7         111.39304 111.52370 111.61868 111.64475 111.60193
+           A8         110.98870 111.14119 111.38546 111.66052 111.86579
+           A9         111.86951 111.93510 111.86601 111.66587 111.39957
+           A10        106.37703 106.35482 106.64983 107.19427 107.81154
+           A11        108.52066 108.28901 107.80216 107.18355 106.63768
+           A12        107.45118 107.33562 107.24909 107.22126 107.25494
+           D1         -29.99958 -19.99959  -9.99966   0.00029  10.00034
+           D2          88.33588  98.49292 109.09050 119.98729 130.89092
+           D3        -151.65769-141.49862-130.89016-119.97671-109.07269
+           D4          88.33588  98.49292 109.09050 119.98729 130.89092
+           D5        -153.32865-143.01458-131.81934-120.02571-108.21849
+           D6         -33.32222 -23.00612 -11.80000   0.01029  11.81789
+           D7        -151.65769-141.49862-130.89016-119.97671-109.07269
+           D8         -33.32222 -23.00612 -11.80000   0.01029  11.81789
+           D9          86.68420  97.00235 108.21934 120.04629 131.85427
+                          21        22        23        24        25
+     Eigenvalues --    -0.22526  -0.22647  -0.22763  -0.22846  -0.22876
+           R1           1.53719   1.53359   1.53034   1.52811   1.52732
+           R2           1.08487   1.08507   1.08530   1.08550   1.08560
+           R3           1.08427   1.08448   1.08481   1.08524   1.08560
+           R4           1.08557   1.08592   1.08604   1.08589   1.08558
+           R5           1.08487   1.08507   1.08530   1.08550   1.08560
+           R6           1.08427   1.08448   1.08481   1.08524   1.08560
+           R7           1.08557   1.08592   1.08604   1.08589   1.08558
+           A1         111.50053 111.36655 111.24312 111.18738 111.20461
+           A2         111.93843 111.86929 111.69397 111.45414 111.19981
+           A3         111.16078 111.02320 111.00184 111.06117 111.21027
+           A4         108.30003 108.53205 108.47458 108.15970 107.68110
+           A5         106.33821 106.35497 106.65123 107.14258 107.67879
+           A6         107.34140 107.45368 107.56365 107.64920 107.68994
+           A7         111.50053 111.36655 111.24312 111.18738 111.20461
+           A8         111.93843 111.86929 111.69397 111.45414 111.19981
+           A9         111.16078 111.02320 111.00184 111.06117 111.21027
+           A10        108.30003 108.53205 108.47458 108.15970 107.68110
+           A11        106.33821 106.35497 106.65123 107.14258 107.67879
+           A12        107.34140 107.45368 107.56365 107.64920 107.68994
+           D1          20.00030  30.00042  40.00028  50.00029  60.00029
+           D2         141.49937 151.65417 161.36963 170.76252 179.99393
+           D3         -98.46904 -88.31273 -78.59042 -69.21006 -59.99745
+           D4         141.49937 151.65417 161.36963 170.76252 179.99393
+           D5         -97.00155 -86.69207 -77.26102 -68.47525 -60.01243
+           D6          23.03003  33.34103  42.77894  51.55217  59.99619
+           D7         -98.46904 -88.31273 -78.59042 -69.21006 -59.99745
+           D8          23.03003  33.34103  42.77894  51.55217  59.99619
+           D9         143.06162 153.37413 162.81889 171.57958-179.99519
+                          26        27        28        29        30
+     Eigenvalues --    -0.22846  -0.22763  -0.22647  -0.22526  -0.22434
+           R1           1.52807   1.53025   1.53348   1.53707   1.53998
+           R2           1.08557   1.08545   1.08522   1.08499   1.08476
+           R3           1.08590   1.08597   1.08586   1.08549   1.08507
+           R4           1.08516   1.08477   1.08443   1.08427   1.08431
+           R5           1.08557   1.08545   1.08522   1.08499   1.08476
+           R6           1.08590   1.08597   1.08586   1.08549   1.08507
+           R7           1.08516   1.08477   1.08443   1.08427   1.08431
+           A1         111.28990 111.40944 111.52045 111.59428 111.62650
+           A2         110.98459 110.87078 110.90431 111.08833 111.37327
+           A3         111.42215 111.64573 111.83085 111.92236 111.87280
+           A4         107.14859 106.67563 106.38320 106.36873 106.66389
+           A5         108.14066 108.43097 108.47555 108.23933 107.76852
+           A6         107.66846 107.59620 107.48532 107.36622 107.26626
+           A7         111.28990 111.40944 111.52045 111.59428 111.62650
+           A8         110.98459 110.87078 110.90431 111.08833 111.37327
+           A9         111.42215 111.64573 111.83085 111.92236 111.87280
+           A10        107.14859 106.67563 106.38320 106.36873 106.66389
+           A11        108.14066 108.43097 108.47555 108.23933 107.76852
+           A12        107.66846 107.59620 107.48532 107.36622 107.26626
+           D1          70.00027  80.00034  90.00035 100.00031 110.00026
+           D2        -170.76495-161.35609-151.62914-141.47838-130.89473
+           D3         -50.78631 -41.39631 -31.66307 -21.47595 -10.85724
+           D4        -170.76495-161.35609-151.62914-141.47838-130.89473
+           D5         -51.53017 -42.71252 -33.25862 -22.95706 -11.78972
+           D6          68.44847  77.24727  86.70744  97.04537 108.24777
+           D7         -50.78631 -41.39631 -31.66307 -21.47595 -10.85724
+           D8          68.44847  77.24727  86.70744  97.04537 108.24777
+           D9        -171.57289-162.79295-153.32650-142.95220-131.71474
+                          31        32        33        34        35
+     Eigenvalues --    -0.22400  -0.22434  -0.22526  -0.22647  -0.22764
+           R1           1.54113   1.54002   1.53711   1.53351   1.53027
+           R2           1.08465   1.08468   1.08485   1.08509   1.08535
+           R3           1.08465   1.08443   1.08443   1.08462   1.08492
+           R4           1.08458   1.08501   1.08545   1.08578   1.08590
+           R5           1.08465   1.08468   1.08485   1.08509   1.08535
+           R6           1.08465   1.08443   1.08443   1.08462   1.08492
+           R7           1.08458   1.08501   1.08545   1.08578   1.08590
+           A1         111.62650 111.59450 111.52442 111.42177 111.31130
+           A2         111.66913 111.89531 111.99919 111.96211 111.78719
+           A3         111.67304 111.37027 111.06419 110.85816 110.82044
+           A4         107.19547 107.79484 108.27003 108.49259 108.43382
+           A5         107.18573 106.67352 106.38981 106.40932 106.69925
+           A6         107.22054 107.24336 107.33110 107.45362 107.57462
+           A7         111.62650 111.59450 111.52442 111.42177 111.31130
+           A8         111.66913 111.89531 111.99919 111.96211 111.78719
+           A9         111.67304 111.37027 111.06419 110.85816 110.82044
+           A10        107.19547 107.79484 108.27003 108.49259 108.43382
+           A11        107.18573 106.67352 106.38981 106.40932 106.69925
+           A12        107.22054 107.24336 107.33110 107.45362 107.57462
+           D1         120.00033 130.00034 140.00030 150.00024 160.00032
+           D2        -120.01777-109.11506 -98.47917 -88.29167 -78.56938
+           D3           0.02818  10.90654  21.51400  31.69080  41.42352
+           D4        -120.01777-109.11506 -98.47917 -88.29167 -78.56938
+           D5          -0.03588  11.76954  23.04137  33.41642  42.86092
+           D6         120.01007 131.79114 143.03454 153.39889 162.85382
+           D7           0.02818  10.90654  21.51400  31.69080  41.42352
+           D8         120.01007 131.79114 143.03454 153.39889 162.85382
+           D9        -119.94398-108.18727 -96.97229 -86.61865 -77.15328
+                          36        37
+     Eigenvalues --    -0.22846  -0.22875
+           R1           1.52809   1.52733
+           R2           1.08552   1.08558
+           R3           1.08528   1.08562
+           R4           1.08582   1.08558
+           R5           1.08552   1.08558
+           R6           1.08528   1.08562
+           R7           1.08582   1.08558
+           A1         111.22583 111.19051
+           A2         111.51418 111.21109
+           A3         110.95529 111.21664
+           A4         108.13677 107.68033
+           A5         107.16207 107.67701
+           A6         107.65940 107.68873
+           A7         111.22583 111.19051
+           A8         111.51418 111.21109
+           A9         110.95529 111.21664
+           A10        108.13677 107.68033
+           A11        107.16207 107.67701
+           A12        107.65940 107.68873
+           D1         170.00027-179.99976
+           D2         -69.19905 -60.00900
+           D3          50.80995  60.00995
+           D4         -69.19905 -60.00900
+           D5          51.60163  59.98175
+           D6         171.61062-179.99929
+           D7          50.80995  60.00995
+           D8         171.61062-179.99929
+           D9         -68.38038 -59.98033
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.013665    0.000721   -0.000015
+      2          6           0       -1.513665   -0.000721   -0.000015
+      3          1           0        0.405116    1.013271   -0.000012
+      4          1           0        0.406923   -0.504804    0.876544
+      5          1           0        0.407008   -0.504757   -0.876517
+      6          1           0       -1.905116   -1.013271   -0.000012
+      7          1           0       -1.906923    0.504804    0.876544
+      8          1           0       -1.907008    0.504757   -0.876517
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  C    1.527330   0.000000
+     3  H    1.085584   2.170230   0.000000
+     4  H    1.085616   2.170510   1.752971   0.000000
+     5  H    1.085580   2.170552   1.752904   1.753061   0.000000
+     6  H    2.170230   1.085584   3.073116   2.524364   2.524434
+     7  H    2.170510   1.085616   2.524364   2.524519   3.073551
+     8  H    2.170552   1.085580   2.524434   3.073551   2.524637
+                    6          7          8
+     6  H    0.000000
+     7  H    1.752971   0.000000
+     8  H    1.752904   1.753061   0.000000
+ Stoichiometry    C2H6
+ Framework group  C2[X(C2H6)]
+ Deg. of freedom    10
+ Full point group                 C2      NOp   2
+ Largest Abelian subgroup         C2      NOp   2
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.763665   -0.000006
+      2          6           0       -0.000000   -0.763665   -0.000006
+      3          1           0       -1.012181    1.156071   -0.000004
+      4          1           0        0.505895    1.156447    0.876552
+      5          1           0        0.505848    1.156531   -0.876509
+      6          1           0        1.012181   -1.156071   -0.000004
+      7          1           0       -0.505895   -1.156447    0.876552
+      8          1           0       -0.505848   -1.156531   -0.876509
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):          81.5922017          20.0716361          20.0711712
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+ Alpha Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ Beta  Orbitals:
+       Occupied  (A) (B) (A) (B) (A) (B) (A) (B) (A)
+       Virtual   (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
+                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A)
+                 (B) (A) (A) (B) (A) (B) (B) (A) (B)
+ The electronic state is 1-A.
+ Alpha  occ. eigenvalues --  -11.21018 -11.20959  -1.01876  -0.84359  -0.59790
+ Alpha  occ. eigenvalues --   -0.59789  -0.50923  -0.48796  -0.48792
+ Alpha virt. eigenvalues --    0.24297   0.30273   0.31802   0.31805   0.33905
+ Alpha virt. eigenvalues --    0.33909   0.41308   0.70717   0.73876   0.73879
+ Alpha virt. eigenvalues --    0.84682   0.84701   0.94353   1.15948   1.15949
+ Alpha virt. eigenvalues --    1.20778   1.20781   1.21171   1.26398   1.27846
+ Alpha virt. eigenvalues --    1.68911   1.80307   1.80325   2.25664   2.29361
+ Alpha virt. eigenvalues --    2.29396   2.62384   2.62408   2.68031   2.68057
+ Alpha virt. eigenvalues --    2.94038   4.58095   4.79782
+  Beta  occ. eigenvalues --  -11.21018 -11.20959  -1.01876  -0.84359  -0.59790
+  Beta  occ. eigenvalues --   -0.59789  -0.50923  -0.48796  -0.48792
+  Beta virt. eigenvalues --    0.24297   0.30273   0.31802   0.31805   0.33905
+  Beta virt. eigenvalues --    0.33909   0.41308   0.70717   0.73876   0.73879
+  Beta virt. eigenvalues --    0.84682   0.84701   0.94353   1.15948   1.15949
+  Beta virt. eigenvalues --    1.20778   1.20781   1.21171   1.26398   1.27846
+  Beta virt. eigenvalues --    1.68911   1.80307   1.80325   2.25664   2.29361
+  Beta virt. eigenvalues --    2.29396   2.62384   2.62408   2.68031   2.68057
+  Beta virt. eigenvalues --    2.94038   4.58095   4.79782
+          Condensed to atoms (all electrons):
+               1          2          3          4          5          6
+     1  C    5.074388   0.328587   0.395145   0.395147   0.395147  -0.037637
+     2  C    0.328587   5.074388  -0.037637  -0.037599  -0.037592   0.395145
+     3  H    0.395145  -0.037637   0.544990  -0.029619  -0.029626   0.003995
+     4  H    0.395147  -0.037599  -0.029619   0.544919  -0.029608  -0.002882
+     5  H    0.395147  -0.037592  -0.029626  -0.029608   0.544906  -0.002881
+     6  H   -0.037637   0.395145   0.003995  -0.002882  -0.002881   0.544990
+     7  H   -0.037599   0.395147  -0.002882  -0.002878   0.003989  -0.029619
+     8  H   -0.037592   0.395147  -0.002881   0.003989  -0.002877  -0.029626
+               7          8
+     1  C   -0.037599  -0.037592
+     2  C    0.395147   0.395147
+     3  H   -0.002882  -0.002881
+     4  H   -0.002878   0.003989
+     5  H    0.003989  -0.002877
+     6  H   -0.029619  -0.029626
+     7  H    0.544919  -0.029608
+     8  H   -0.029608   0.544906
+          Atomic-Atomic Spin Densities.
+               1          2          3          4          5          6
+     1  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
+     2  C    0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000000
+     3  H    0.000000  -0.000000   0.000000  -0.000000  -0.000000   0.000000
+     4  H    0.000000  -0.000000  -0.000000   0.000000  -0.000000  -0.000000
+     5  H    0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
+     6  H   -0.000000   0.000000   0.000000  -0.000000  -0.000000   0.000000
+     7  H   -0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000
+     8  H   -0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.000000
+               7          8
+     1  C   -0.000000  -0.000000
+     2  C    0.000000   0.000000
+     3  H   -0.000000  -0.000000
+     4  H   -0.000000   0.000000
+     5  H    0.000000  -0.000000
+     6  H   -0.000000  -0.000000
+     7  H    0.000000  -0.000000
+     8  H   -0.000000   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C   -0.475587   0.000000
+     2  C   -0.475587   0.000000
+     3  H    0.158514   0.000000
+     4  H    0.158531   0.000000
+     5  H    0.158541   0.000000
+     6  H    0.158514   0.000000
+     7  H    0.158531   0.000000
+     8  H    0.158541   0.000000
+ Sum of Mulliken charges =   0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.000000   0.000000
+     2  C    0.000000   0.000000
+ Electronic spatial extent (au):  <R**2>=            109.3189
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=             -0.0000    Z=             -0.0001  Tot=              0.0001
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -14.9155   YY=            -15.5385   ZZ=            -14.9144
+   XY=              0.0008   XZ=             -0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.2073   YY=             -0.4157   ZZ=              0.2084
+   XY=              0.0008   XZ=             -0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=             -0.0000  ZZZ=             -0.0001  XYY=              0.0000
+  XXY=             -0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=              0.0000
+  YYZ=             -0.0005  XYZ=              0.0001
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -28.6030 YYYY=            -93.0358 ZZZZ=            -28.6038 XXXY=             -1.2136
+ XXXZ=             -0.0000 YYYX=              0.0039 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=            -19.2995 XXZZ=             -9.5350 YYZZ=            -19.2963
+ XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=              1.2153
+ N-N= 4.238408113481D+01 E-N=-2.684997893076D+02  KE= 7.920015159824D+01
+ Symmetry A    KE= 4.082255626649D+01
+ Symmetry B    KE= 3.837759533175D+01
+ Symmetry A    SP= 2.133573856857D-15
+ Symmetry B    SP= 1.744781464849D-15
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+     2  C(13)              0.00000       0.00000       0.00000       0.00000
+     3  H(1)               0.00000       0.00000       0.00000       0.00000
+     4  H(1)               0.00000       0.00000       0.00000       0.00000
+     5  H(1)               0.00000       0.00000       0.00000       0.00000
+     6  H(1)               0.00000       0.00000       0.00000       0.00000
+     7  H(1)               0.00000       0.00000       0.00000       0.00000
+     8  H(1)               0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+     4   Atom        0.000000      0.000000      0.000000
+     5   Atom        0.000000      0.000000      0.000000
+     6   Atom        0.000000      0.000000      0.000000
+     7   Atom        0.000000      0.000000      0.000000
+     8   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     2 C(13)  Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     3 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     4 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     5 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     6 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     7 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     8 H(1)   Bbb     0.0000     0.000     0.000     0.000 -0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+
+
+ ---------------------------------------------------------------------------------
+
+ 1\1\GINC-MEM5\Scan\UHF\6-31G(d)\C2H6\HF6839\20-Jan-2023\0\\# opt=modre
+ dundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient\\Dihedral
+  Scan at UHF/6-31G*\\0,1\C,0.0136648046,0.0007206609,-0.0000145872\C,-
+ 1.5136648047,-0.0007206636,-0.0000145872\H,0.4051156738,1.0132714105,-
+ 0.0000124724\H,0.4069234515,-0.5048038482,0.8765442689\H,0.4070083114,
+ -0.5047568115,-0.8765172183\H,-1.905115674,-1.0132714132,-0.0000124724
+ \H,-1.9069234517,0.5048038455,0.8765442689\H,-1.9070083116,0.504756808
+ 7,-0.8765172183\\Version=ES64L-G16RevB.01\State=1-A\HF=-79.228755,-79.
+ 2284585,-79.2276351,-79.2264708,-79.2252587,-79.2243392,-79.2239963,-7
+ 9.2243396,-79.2252571,-79.2264671,-79.2276316,-79.2284578,-79.228755,-
+ 79.2284578,-79.2276318,-79.2264682,-79.2252588,-79.2243405,-79.2239967
+ ,-79.2243405,-79.2252588,-79.2264682,-79.2276317,-79.2284578,-79.22875
+ 5,-79.2284578,-79.2276316,-79.2264671,-79.2252571,-79.2243397,-79.2239
+ 966,-79.22434,-79.2252591,-79.2264709,-79.2276351,-79.2284591,-79.2287
+ 55\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
+ .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,
+ 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
+ .,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
+ .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RM
+ SD=3.538e-09,4.942e-09,3.467e-09,5.227e-09,9.133e-09,1.055e-09,1.078e-
+ 09,9.989e-09,8.502e-09,6.349e-09,4.444e-09,9.771e-09,7.440e-09,3.599e-
+ 09,4.135e-09,4.490e-09,4.360e-09,3.088e-09,3.982e-09,5.778e-09,6.329e-
+ 09,5.980e-09,1.753e-09,3.827e-09,3.976e-09,4.362e-09,5.659e-09,7.115e-
+ 09,8.705e-09,9.837e-09,1.031e-09,9.232e-09,7.301e-09,4.904e-09,2.696e-
+ 09,1.723e-09,2.558e-09\PG=C02 [X(C2H6)]\\@
+
+
+ THE WISE MAN HAS THE POWER TO REASON AWAY
+ WHAT A FOOL BELIEVES.
+                     - DOOBIE BROTHERS
+ Job cpu time:       0 days  0 hours 24 minutes 25.2 seconds.
+ Elapsed time:       0 days  0 hours  9 minutes 41.8 seconds.
+ File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      3 Scr=      1
+ Normal termination of Gaussian 16 at Fri Jan 20 15:29:46 2023.
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 75e8756..5fb4d5d 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -10,8 +10,8 @@
 from mosdef_dihedral_fit.tests.base_test import BaseTest
 from mosdef_dihedral_fit.utils.file_read_and_write import (
     change_gomc_ff_file_dihedral_values,
-    check_guassian_angle_energy_file_correct,
-    check_guassian_optimized_coordinate_file_correct,
+    check_gaussian_angle_energy_file_correct,
+    check_gaussian_optimized_coordinate_file_correct,
     get_atom_names_and_elements_from_mol2,
     get_atom_names_and_elements_from_pdb,
     get_final_gaussian_output_file_data,
@@ -128,13 +128,13 @@ def test_write_xyz_file_from_gaussian(self):
         assert "dihedral_coords_position_1.coor" in os.listdir()
         assert "dihedral_coords_position_2.coor" in os.listdir()
 
-    def test_check_guassian_angle_energy_file_correct(self):
+    def test_check_gaussian_angle_energy_file_correct(self):
         full_path = self.get_fn("dihedral.txt")
-        assert check_guassian_angle_energy_file_correct(full_path)
+        assert check_gaussian_angle_energy_file_correct(full_path)
 
-    def test_check_guassian_optimized_coordinate_file_correct(self):
+    def test_check_gaussian_optimized_coordinate_file_correct(self):
         full_path = self.get_fn("dihedral_coords_position_36.txt")
-        assert check_guassian_optimized_coordinate_file_correct(full_path)
+        assert check_gaussian_optimized_coordinate_file_correct(full_path)
 
     def test_get_final_gaussian_output_file_data(self):
         full_path = self.get_fn("qm_files/")
@@ -170,17 +170,188 @@ def test_get_final_gaussian_output_file_data(self):
         assert n_atoms == 8
 
     def test_get_gaussian_log_file_data(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log")
+        out_indices = []
+        out = get_gaussian_log_file_data({full_path: out_indices})
+        anglesList = out[0]
+        anglesList = list(map(float, anglesList))
+        expected_angles = list(np.arange(0, 180, 10))
+        expected_angles_rev = list(-1 * np.arange(0, 181, 10))
+        expected_angles_rev.reverse()
+        assert np.allclose(anglesList, expected_angles + expected_angles_rev)
+
+        energyList = out[1]
+        expected_energies = [
+            -266.838410009,
+            -266.843802829,
+            -266.843993151,
+            -266.844262131,
+            -266.844544987,
+            -266.844773399,
+            -266.844890793,
+            -266.844872383,
+            -266.844739667,
+            -266.844561254,
+            -266.844428251,
+            -266.844414788,
+            -266.844555389,
+            -266.844842982,
+            -266.845243308,
+            -266.845697317,
+            -266.846125223,
+            -266.846434752,
+            -266.846547900,
+            -266.846434830,
+            -266.846125228,
+            -266.845697147,
+            -266.845242984,
+            -266.844843027,
+            -266.844555543,
+            -266.844414778,
+            -266.844428006,
+            -266.844561584,
+            -266.844739882,
+            -266.844872319,
+            -266.844891002,
+            -266.844773677,
+            -266.844545113,
+            -266.844262294,
+            -266.843993903,
+            -266.843802982,
+            -266.843733993,
+        ]
+        energyList = list(map(float, energyList))
+        assert np.allclose(energyList, expected_energies)
+
+        coordsList = out[2]
+        assert np.shape(coordsList) == (37, 11, 3)
+
+        elementsList = out[3]
+        assert elementsList == [
+            "C",
+            "C",
+            "C",
+            "O",
+            "O",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+        ]
+
+        n_atoms = out[4]
+        assert n_atoms == len(elementsList)
+
+        dihedral_atoms = out[5]
+        assert dihedral_atoms == [5, 1, 2, 3]
 
     def test_write_qm_data_files(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log")
+        out_indices = []
+        write_qm_data_files({full_path: out_indices})
+        assert os.path.exists("extracted_gaussian_data/dihedral.txt")
 
     def test_get_matching_dihedral_info_and_opls_fitting_data(self):
-        # load from tests/files
-        pass
+        out = get_matching_dihedral_info_and_opls_fitting_data(
+            fit_dihedral_atom_types=["HC", "CT", "CT", "HC"],
+            psf_path_and_filename=self.get_fn(
+                "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf"
+            ),
+            qm_log_files_and_entries_to_remove_dict={
+                self.get_fn(
+                    "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log"
+                ): []
+            },
+            mol2_selection=self.get_fn(
+                "gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2"
+            ),
+            qm_engine="gaussian",
+            manual_dihedral_atom_numbers_list=None,
+        )
+        dihedral_numsList = out[0]
+        expected_dihedralnumsList = [
+            [3, 1, 2, 6],
+            [3, 1, 2, 7],
+            [3, 1, 2, 8],
+            [4, 1, 2, 6],
+            [4, 1, 2, 7],
+            [4, 1, 2, 8],
+            [5, 1, 2, 6],
+            [5, 1, 2, 7],
+            [5, 1, 2, 8],
+        ]
+        assert dihedral_numsList == expected_dihedralnumsList
+
+        dihedral_typesList = out[1]
+        expected_dihedraltypesList = [
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+        ]
+        assert dihedral_typesList == expected_dihedraltypesList
+
+        coordsList = out[2]
+        expected_coords = [
+            [-1.012159, 1.156346, 0.0],
+            [0.0, 0.76376, 0.0],
+            [-0.0, -0.76376, 0.0],
+            [1.012159, -1.156346, 0.0],
+        ]
+        assert np.allclose(coordsList[0][0], expected_coords)
+        assert np.shape(coordsList) == (37, 9, 4, 3)
+        degreesList = out[3]
+        expected_degrees = [
+            180.0,
+            -60.00001300151252,
+            60.00001300151252,
+            -60.00001300151252,
+            59.99997399697496,
+            180.0,
+            60.00001300151252,
+            180.0,
+            -59.99997399697496,
+        ]
+        assert np.allclose(degreesList[0], expected_degrees)
+        assert np.shape(degreesList) == (37, 9)
+        opls_paramsList = out[4]
+        expected_opls_params = [
+            0,
+            8.999999999999845,
+            8.99999999999938,
+            2.780442542871242e-12,
+            8.99999999999753,
+        ]
+        assert np.allclose(opls_paramsList[0], expected_opls_params)
 
     def test_change_gomc_ff_file_dihedral_values(self):
-        # load from tests/files
-        pass
+        new_file = self.get_fn(
+            "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp"
+        )
+        change_gomc_ff_file_dihedral_values(
+            read_gomc_ff_filename=self.get_fn(
+                "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp"
+            ),
+            new_gomc_ff_filename=new_file,
+            fit_dihedral_atom_types=["HC", "CT", "CT", "HC"],
+            fit_dihedral_opls_k_0_1_2_3_4_values=[1, 0, 0, 0, 0],
+        )
+        assert os.path.exists(new_file)
+        checkFile = False
+        with open(new_file, "r") as f:
+            for line in f:
+                if (
+                    line.replace(" ", "")
+                    == "HCCTCTHC0.5090.0!TMP_opls_140TMP_opls_135TMP_opls_135TMP_opls_140\n"
+                ):
+                    checkFile = True
+                    break
+
+        assert checkFile
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index 4e87c5d..1d1292d 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -1250,7 +1250,7 @@ def write_qm_data_files(
         The QM simulation engine that was utilized also tells the log file readers
         what QM log file read to use for the analysis.
 
-    Returns
+    Notes
     -------
     files are written to the created 'extracted_gaussian_data' folder:
         - 'dihedral.txt' file is in the standard Gaussian/Gausview format and
@@ -1888,7 +1888,7 @@ def change_gomc_ff_file_dihedral_values(
 
         Example: [['CT', 'CT, 'CT, 'HC'], ['NT', 'CT, 'CT, 'HC']]
 
-    Outputs
+    Notes
     -------
     Write a modified GOMC/CHARMM style force field file
         Force files are written copied from the existing force field file

From d77d23cecf31f6a032918d967115bc305e35e4e3 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 19:44:52 -0500
Subject: [PATCH 12/30] fixes to issue with resetting dihedral_angle to -180 if
 equivalently 180

---
 mosdef_dihedral_fit/utils/math_operations.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mosdef_dihedral_fit/utils/math_operations.py b/mosdef_dihedral_fit/utils/math_operations.py
index 83730ad..678ce3d 100755
--- a/mosdef_dihedral_fit/utils/math_operations.py
+++ b/mosdef_dihedral_fit/utils/math_operations.py
@@ -210,7 +210,7 @@ def dihedral_angle(
         dihedral_angle_degrees = -dihedral_angle_degrees
 
     if dihedral_angle_degrees == 180:
-        dihedral_angle_degrees == -180
+        dihedral_angle_degrees = -180
 
     return dihedral_angle_degrees
 

From 4e788328a3dee4ffe1659ac8b2897f6142ed09f6 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 19:48:20 -0500
Subject: [PATCH 13/30] set output test angles to be -180

---
 mosdef_dihedral_fit/tests/test_file_read_write.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 5fb4d5d..5c65e24 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -309,14 +309,14 @@ def test_get_matching_dihedral_info_and_opls_fitting_data(self):
         assert np.shape(coordsList) == (37, 9, 4, 3)
         degreesList = out[3]
         expected_degrees = [
-            180.0,
+            -180.0,
             -60.00001300151252,
             60.00001300151252,
             -60.00001300151252,
             59.99997399697496,
-            180.0,
+            -180.0,
             60.00001300151252,
-            180.0,
+            -180.0,
             -59.99997399697496,
         ]
         assert np.allclose(degreesList[0], expected_degrees)

From 747cf0ff5f052dc54c2eeab1961caa7e940dfe33 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Fri, 27 Oct 2023 19:34:03 +0000
Subject: [PATCH 14/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 .../output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp           | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
index 050b317..e791c11 100644
--- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
@@ -57,7 +57,7 @@ DIHEDRALS * CHARMM
 ! Boltzmann = 0.0019872041 kcal / (mol * K)
 !
 ! type_1   type_2     type_3     type_4     Kchi            n          delta           ! extended_type_1      extended_type_2      extended_type_3      extended_type_4
-HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140        
+HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140
 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)]
 ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) =  3.608224830031759e-16
 

From 9eeca98835aca68678b45f157343a73ca3bae883 Mon Sep 17 00:00:00 2001
From: bc118 <crawfordb118@gmail.com>
Date: Sat, 28 Oct 2023 09:17:31 -0400
Subject: [PATCH 15/30] added MoSDeF-GOMC to the citing repos

---
 docs/reference/citing_mosdef_dihedral_fit_python.rst | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/docs/reference/citing_mosdef_dihedral_fit_python.rst b/docs/reference/citing_mosdef_dihedral_fit_python.rst
index daab4ef..9c9e2b1 100644
--- a/docs/reference/citing_mosdef_dihedral_fit_python.rst
+++ b/docs/reference/citing_mosdef_dihedral_fit_python.rst
@@ -48,6 +48,8 @@ Download as :download:`BibTeX <mosdef_dihedral_fit_zenodo.bib>` or :download:`RI
 
 
 Please also cite the following software:
+	* `MoSDeF-GOMC <https://github.com/GOMC-WSU/MoSDeF-GOMC>`_ -- Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC
+
 	* `mBuild <https://mbuild.mosdef.org/en/stable/>`_ -- A hierarchical, component based molecule builder
 
 	* `foyer <https://foyer.mosdef.org/en/stable/>`_ -- A package for atom-typing as well as applying and disseminating forcefields

From 1a079cd011a3e9e5ae1c0d97b67efc7c530afcfd Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sat, 28 Oct 2023 19:56:44 -0500
Subject: [PATCH 16/30] minor comments about wording/references in readme

---
 README.md | 12 +++++++-----
 1 file changed, 7 insertions(+), 5 deletions(-)

diff --git a/README.md b/README.md
index f03058c..c407916 100644
--- a/README.md
+++ b/README.md
@@ -1,7 +1,10 @@
 # MoSDeF-dihedral-fit
-MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software.
+The MoSDeF-dihedral-fit: an open-source, transparent, and lightweight Python software package capable
+of fitting dihedrals with QM calculations for existing forces fields. This software fits the
+Optimized Potentials for Liquid Simulations (OPLS) <https://pubs.acs.org/doi/10.1021/ja9621760>_ style
+dihedrals, then also analytically converts them to the periodic/CHARMM <https://www.charmm.org> dihedral and
+Ryckaert-Bellemans (RB) torsion.
 
-This package is a tool to add dihedral parameters for [Ryckaert-Bellemans](https://manual.gromacs.org/current/reference-manual/functions/bonded-interactions.html#proper-dihedrals-ryckaert-bellemans-function) dihedral based forcefields by fitting QM calculations for the rotation about the dihedral angle to this functional form. The main functionality is found through the following code snippet.
 ```python
 import unyt as u
 from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
@@ -32,7 +35,6 @@ cd GOMC
 chmod u+x metamake.sh
 ./metamake.sh
 ./GOMC_<CPU|GPU>_XXXX +p4 in.conf # set to 4 threads
-pytest -v
 ```
 
 ## Documentation
@@ -43,11 +45,11 @@ Some basic workflows that use this package</br>
     - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)</br>
 
 ## Resources
-This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and [MoSDeF-GOMC](https://github.com/GOMC-WSU/MoSDeF-GOMC). In order to get the most of the dihedral-fitter, it is recommended to do your forcefielding via MoSDeF and simulations via GOMC. Included are some information to get users familiar with those pacakges.
+This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and [MoSDeF-GOMC](https://github.com/GOMC-WSU/MoSDeF-GOMC). For `mosdef_dihedral_fit` to function, the forcefield files must be in a supported MoSDeF format (preferably the GMSO force field format), and use MoSDeF-GOMC and GOMC to perform the simulation setup and simulations. 
     - [MoSDeF tools](https://mosdef.org)
     - [MoSDeF-GOMC integration](https://mosdef-gomc.readthedocs.io/en/latest/index.html)
     - [GOMC Examples](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDef-GOMC)
-    -
+    - [MoSDeF GMSO Sample Forcefields](https://github.com/mosdef-hub/gmso/tree/main/gmso/utils/files/gmso_xmls/test_ffstyles)
 
 ## Citations
     - Please cite MoSDeF-GOMC [here.](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)

From 333d1b669636ad8a8b8dfead75ff5f0392713d8b Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Sun, 29 Oct 2023 00:57:09 +0000
Subject: [PATCH 17/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/README.md b/README.md
index c407916..18e0527 100644
--- a/README.md
+++ b/README.md
@@ -45,7 +45,7 @@ Some basic workflows that use this package</br>
     - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)</br>
 
 ## Resources
-This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and [MoSDeF-GOMC](https://github.com/GOMC-WSU/MoSDeF-GOMC). For `mosdef_dihedral_fit` to function, the forcefield files must be in a supported MoSDeF format (preferably the GMSO force field format), and use MoSDeF-GOMC and GOMC to perform the simulation setup and simulations. 
+This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and [MoSDeF-GOMC](https://github.com/GOMC-WSU/MoSDeF-GOMC). For `mosdef_dihedral_fit` to function, the forcefield files must be in a supported MoSDeF format (preferably the GMSO force field format), and use MoSDeF-GOMC and GOMC to perform the simulation setup and simulations.
     - [MoSDeF tools](https://mosdef.org)
     - [MoSDeF-GOMC integration](https://mosdef-gomc.readthedocs.io/en/latest/index.html)
     - [GOMC Examples](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDef-GOMC)

From 10b137ffdf1e9c6b21380ad62a03b160467c2312 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 19:26:38 -0500
Subject: [PATCH 18/30] fix gauss vs guass types

---
 mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
index 6a9bffd..9cccfd1 100755
--- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
+++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
@@ -2670,6 +2670,9 @@ def fit_dihedral_with_gomc(
         gaussian_data_df = pd.DataFrame(
             pd.read_csv(qm_energy_file_dir_and_name, sep="\s+", header=3)
         )
+        gaussian_data_fitted_dihedral_degrees_list = gaussian_data_df.iloc[
+            :, 0
+        ].tolist()
         gaussian_data_total_energy_Hartree_list = gaussian_data_df.iloc[
             :, 1
         ].tolist()

From 5d2c118285a1387cc4d0685263a419123395894b Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 22 Oct 2023 19:41:17 -0500
Subject: [PATCH 19/30] fixes to doc strings

---
 mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py | 3 ---
 mosdef_dihedral_fit/utils/file_read_and_write.py           | 2 +-
 2 files changed, 1 insertion(+), 4 deletions(-)

diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
index 9cccfd1..6a9bffd 100755
--- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
+++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py
@@ -2670,9 +2670,6 @@ def fit_dihedral_with_gomc(
         gaussian_data_df = pd.DataFrame(
             pd.read_csv(qm_energy_file_dir_and_name, sep="\s+", header=3)
         )
-        gaussian_data_fitted_dihedral_degrees_list = gaussian_data_df.iloc[
-            :, 0
-        ].tolist()
         gaussian_data_total_energy_Hartree_list = gaussian_data_df.iloc[
             :, 1
         ].tolist()
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index 1d1292d..1b52c8a 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -1888,7 +1888,7 @@ def change_gomc_ff_file_dihedral_values(
 
         Example: [['CT', 'CT, 'CT, 'HC'], ['NT', 'CT, 'CT, 'HC']]
 
-    Notes
+    Outputs
     -------
     Write a modified GOMC/CHARMM style force field file
         Force files are written copied from the existing force field file

From 43eb73e060b572c23388ae62f7e91d64de1a09c9 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 23 Oct 2023 19:55:03 +0000
Subject: [PATCH 20/30] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/psf/black: 23.9.1 → 23.10.0](https://github.com/psf/black/compare/23.9.1...23.10.0)
---
 .pre-commit-config.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index bea85a9..56bb8b5 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -16,7 +16,7 @@ repos:
     - id: trailing-whitespace
       exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$|\.pdb$|\.mol2$'
 - repo: https://github.com/psf/black
-  rev: 23.11.0
+  rev: 23.10.0
   hooks:
     - id: black
       exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$'

From ed5bfedac69833b9fc30524ffa6fc818d579f132 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 8 Oct 2023 20:50:46 -0500
Subject: [PATCH 21/30] Initial tests and future tests for writing functions

---
 mosdef_dihedral_fit/tests/base_test.py        |   7 +-
 .../tests/test_file_read_write.py             | 350 ++----------------
 .../utils/file_read_and_write.py              |   7 +-
 3 files changed, 45 insertions(+), 319 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/base_test.py b/mosdef_dihedral_fit/tests/base_test.py
index 0143a44..8e4869c 100644
--- a/mosdef_dihedral_fit/tests/base_test.py
+++ b/mosdef_dihedral_fit/tests/base_test.py
@@ -2,6 +2,7 @@
 
 import numpy as np
 import pytest
+import pathlib
 
 
 class BaseTest:
@@ -9,7 +10,9 @@ class BaseTest:
     def initdir(self, tmpdir):
         tmpdir.chdir()
 
-    def get_fn(self, pathname):
+    def get_fn(pathname):
         """Get test file path in test/files"""
         current_path = pathlib.Path(__file__).parent.resolve()
-        return str(current_path / "files" / pathname)
+        return str(current_path / pathname)
+
+
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 5c65e24..14331e9 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -1,357 +1,83 @@
 import os
-
-import numpy as np
 import unyt as u
-
-import mosdef_dihedral_fit.utils.math_operations as mdf_math
-from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import (
-    fit_dihedral_with_gomc,
-)
 from mosdef_dihedral_fit.tests.base_test import BaseTest
+from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
+from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+import mosdef_dihedral_fit.utils.math_operations as mdf_math
 from mosdef_dihedral_fit.utils.file_read_and_write import (
-    change_gomc_ff_file_dihedral_values,
-    check_gaussian_angle_energy_file_correct,
-    check_gaussian_optimized_coordinate_file_correct,
     get_atom_names_and_elements_from_mol2,
     get_atom_names_and_elements_from_pdb,
+    write_xyz_file_from_gaussian_coordinates,
+    write_restart_coor_from_xyz_file,
+    check_guassian_angle_energy_file_correct,
+    check_guassian_optimized_coordinate_file_correct,
     get_final_gaussian_output_file_data,
     get_gaussian_log_file_data,
-    get_matching_dihedral_info_and_opls_fitting_data,
     write_qm_data_files,
-    write_restart_coor_from_xyz_file,
-    write_xyz_file_from_gaussian_coordinates,
+    get_matching_dihedral_info_and_opls_fitting_data,
+    change_gomc_ff_file_dihedral_values,
 )
-from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
 
 # user changable variable, as it needs to be run locally
 # gomc_binary_directory = "/Users/brad/Programs/GOMC/GOMC_2_75/bin"
 gomc_binary_directory = "/Users/calcraven/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/GOMC/bin"
 
-
 class TestFileReading(BaseTest):
     def test_get_from_mol2(self):
         fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.mol2"
         full_fn = get_mosdef_dihedral_fit_fn(fn)
-        (
-            atom_namesList,
-            element_namesList,
-        ) = get_atom_names_and_elements_from_mol2(full_fn)
+        atom_namesList, element_namesList = get_atom_names_and_elements_from_mol2(full_fn)
 
-        assert atom_namesList == [
-            "C1",
-            "C2",
-            "C3",
-            "O1",
-            "O2",
-            "H1",
-            "H2",
-            "H3",
-            "H4",
-            "H5",
-            "H6",
-        ]
-        assert element_namesList == [
-            "C",
-            "C",
-            "C",
-            "O",
-            "O",
-            "H",
-            "H",
-            "H",
-            "H",
-            "H",
-            "H",
-        ]
+        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
 
     def test_get_from_pdb(self):
         fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb"
         full_fn = get_mosdef_dihedral_fit_fn(fn)
-        (
-            atom_namesList,
-            element_namesList,
-        ) = get_atom_names_and_elements_from_pdb(full_fn)
+        atom_namesList, element_namesList = get_atom_names_and_elements_from_pdb(full_fn)
 
-        assert atom_namesList == [
-            "C1",
-            "C2",
-            "C3",
-            "O1",
-            "O2",
-            "H1",
-            "H2",
-            "H3",
-            "H4",
-            "H5",
-            "H6",
-        ]
-        assert element_namesList == [
-            "C",
-            "C",
-            "C",
-            "O",
-            "O",
-            "H",
-            "H",
-            "H",
-            "H",
-            "H",
-            "H",
-        ]
+        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
 
     def test_write_xyz_file_from_gaussian(self):
-        atom_namesList = [
-            "C1",
-            "C2",
-            "C3",
-            "O1",
-            "O2",
-            "H1",
-            "H2",
-            "H3",
-            "H4",
-            "H5",
-            "H6",
-        ]
+        atom_namesList = ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
         fn = "gaussian_style_output_files/CT_CT_C_OH/output/"
         full_fn = get_mosdef_dihedral_fit_fn(fn) + "dihedral_coords_position_"
         extension = ".txt"
-
+        
         write_xyz_file_from_gaussian_coordinates(
             atom_namesList, full_fn, extension, "./", 2
         )
-        assert os.listdir() == [
-            "dihedral_coords_position_1.xyz",
-            "dihedral_coords_position_2.xyz",
-        ]
-        write_restart_coor_from_xyz_file("./", 2)
-        assert "dihedral_coords_position_1.coor" in os.listdir()
-        assert "dihedral_coords_position_2.coor" in os.listdir()
+        assert os.listdir() == ['dihedral_coords_position_1.xyz', 'dihedral_coords_position_2.xyz']
+        write_restart_coor_from_xyz_file("./", 2
+        )
+        assert 'dihedral_coords_position_1.coor' in os.listdir()
+        assert 'dihedral_coords_position_2.coor' in os.listdir()
 
-    def test_check_gaussian_angle_energy_file_correct(self):
-        full_path = self.get_fn("dihedral.txt")
-        assert check_gaussian_angle_energy_file_correct(full_path)
+    def test_check_guassian_angle_energy_file_correct(self):
+        # load from tests/files
+        pass
 
-    def test_check_gaussian_optimized_coordinate_file_correct(self):
-        full_path = self.get_fn("dihedral_coords_position_36.txt")
-        assert check_gaussian_optimized_coordinate_file_correct(full_path)
+    def test_check_guassian_optimized_coordinate_file_correct(self):
+        # load from tests/files
+        pass
 
     def test_get_final_gaussian_output_file_data(self):
-        full_path = self.get_fn("qm_files/")
-        in_indices = [3, 1, 2, 8]
-        out = get_final_gaussian_output_file_data(
-            {full_path: list(map(int, np.arange(32, dtype=int)))}, in_indices
-        )
-        (
-            angles,
-            energies,
-            coords,
-            elements,
-            n_atoms,
-            out_indices,
-        ) = get_final_gaussian_output_file_data(
-            {full_path: list(np.arange(32, dtype=int))}, [3, 1, 2, 8]
-        )
-        assert out
-        assert in_indices == out_indices
-        assert angles == ["150.0", "160.0", "170.0", "-180.0"]
-        assert np.allclose(
-            np.array(energies).astype(float),
-            np.array(
-                [-79.2264709151, -79.2276351404, -79.2284591083, -79.2287549865]
-            ),
-        )
-        assert np.shape(coords) == (
-            4,
-            n_atoms,
-            3,
-        )  # 4 to grab from, 8 total atoms,
-        assert elements == ["C", "C", "H", "H", "H", "H", "H", "H"]
-        assert n_atoms == 8
+        # load from tests/files
+        pass
 
     def test_get_gaussian_log_file_data(self):
-        full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log")
-        out_indices = []
-        out = get_gaussian_log_file_data({full_path: out_indices})
-        anglesList = out[0]
-        anglesList = list(map(float, anglesList))
-        expected_angles = list(np.arange(0, 180, 10))
-        expected_angles_rev = list(-1 * np.arange(0, 181, 10))
-        expected_angles_rev.reverse()
-        assert np.allclose(anglesList, expected_angles + expected_angles_rev)
-
-        energyList = out[1]
-        expected_energies = [
-            -266.838410009,
-            -266.843802829,
-            -266.843993151,
-            -266.844262131,
-            -266.844544987,
-            -266.844773399,
-            -266.844890793,
-            -266.844872383,
-            -266.844739667,
-            -266.844561254,
-            -266.844428251,
-            -266.844414788,
-            -266.844555389,
-            -266.844842982,
-            -266.845243308,
-            -266.845697317,
-            -266.846125223,
-            -266.846434752,
-            -266.846547900,
-            -266.846434830,
-            -266.846125228,
-            -266.845697147,
-            -266.845242984,
-            -266.844843027,
-            -266.844555543,
-            -266.844414778,
-            -266.844428006,
-            -266.844561584,
-            -266.844739882,
-            -266.844872319,
-            -266.844891002,
-            -266.844773677,
-            -266.844545113,
-            -266.844262294,
-            -266.843993903,
-            -266.843802982,
-            -266.843733993,
-        ]
-        energyList = list(map(float, energyList))
-        assert np.allclose(energyList, expected_energies)
-
-        coordsList = out[2]
-        assert np.shape(coordsList) == (37, 11, 3)
-
-        elementsList = out[3]
-        assert elementsList == [
-            "C",
-            "C",
-            "C",
-            "O",
-            "O",
-            "H",
-            "H",
-            "H",
-            "H",
-            "H",
-            "H",
-        ]
-
-        n_atoms = out[4]
-        assert n_atoms == len(elementsList)
-
-        dihedral_atoms = out[5]
-        assert dihedral_atoms == [5, 1, 2, 3]
+        # load from tests/files
+        pass
 
     def test_write_qm_data_files(self):
-        full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log")
-        out_indices = []
-        write_qm_data_files({full_path: out_indices})
-        assert os.path.exists("extracted_gaussian_data/dihedral.txt")
+        # load from tests/files
+        pass
 
     def test_get_matching_dihedral_info_and_opls_fitting_data(self):
-        out = get_matching_dihedral_info_and_opls_fitting_data(
-            fit_dihedral_atom_types=["HC", "CT", "CT", "HC"],
-            psf_path_and_filename=self.get_fn(
-                "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf"
-            ),
-            qm_log_files_and_entries_to_remove_dict={
-                self.get_fn(
-                    "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log"
-                ): []
-            },
-            mol2_selection=self.get_fn(
-                "gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2"
-            ),
-            qm_engine="gaussian",
-            manual_dihedral_atom_numbers_list=None,
-        )
-        dihedral_numsList = out[0]
-        expected_dihedralnumsList = [
-            [3, 1, 2, 6],
-            [3, 1, 2, 7],
-            [3, 1, 2, 8],
-            [4, 1, 2, 6],
-            [4, 1, 2, 7],
-            [4, 1, 2, 8],
-            [5, 1, 2, 6],
-            [5, 1, 2, 7],
-            [5, 1, 2, 8],
-        ]
-        assert dihedral_numsList == expected_dihedralnumsList
-
-        dihedral_typesList = out[1]
-        expected_dihedraltypesList = [
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-            ["HC", "CT", "CT", "HC"],
-        ]
-        assert dihedral_typesList == expected_dihedraltypesList
-
-        coordsList = out[2]
-        expected_coords = [
-            [-1.012159, 1.156346, 0.0],
-            [0.0, 0.76376, 0.0],
-            [-0.0, -0.76376, 0.0],
-            [1.012159, -1.156346, 0.0],
-        ]
-        assert np.allclose(coordsList[0][0], expected_coords)
-        assert np.shape(coordsList) == (37, 9, 4, 3)
-        degreesList = out[3]
-        expected_degrees = [
-            -180.0,
-            -60.00001300151252,
-            60.00001300151252,
-            -60.00001300151252,
-            59.99997399697496,
-            -180.0,
-            60.00001300151252,
-            -180.0,
-            -59.99997399697496,
-        ]
-        assert np.allclose(degreesList[0], expected_degrees)
-        assert np.shape(degreesList) == (37, 9)
-        opls_paramsList = out[4]
-        expected_opls_params = [
-            0,
-            8.999999999999845,
-            8.99999999999938,
-            2.780442542871242e-12,
-            8.99999999999753,
-        ]
-        assert np.allclose(opls_paramsList[0], expected_opls_params)
+        # load from tests/files
+        pass
 
     def test_change_gomc_ff_file_dihedral_values(self):
-        new_file = self.get_fn(
-            "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp"
-        )
-        change_gomc_ff_file_dihedral_values(
-            read_gomc_ff_filename=self.get_fn(
-                "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp"
-            ),
-            new_gomc_ff_filename=new_file,
-            fit_dihedral_atom_types=["HC", "CT", "CT", "HC"],
-            fit_dihedral_opls_k_0_1_2_3_4_values=[1, 0, 0, 0, 0],
-        )
-        assert os.path.exists(new_file)
-        checkFile = False
-        with open(new_file, "r") as f:
-            for line in f:
-                if (
-                    line.replace(" ", "")
-                    == "HCCTCTHC0.5090.0!TMP_opls_140TMP_opls_135TMP_opls_135TMP_opls_140\n"
-                ):
-                    checkFile = True
-                    break
-
-        assert checkFile
+        # load from tests/files
+        pass
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index 1b52c8a..a78a31c 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -95,10 +95,7 @@ def get_atom_names_and_elements_from_pdb(pdb_directory_and_filename):
                 get_atom_type_bool = False
 
             # and len(split_line_m) in [10, 11, 12]
-            if (
-                split_line_m[0] in ["ATOM", "HETATM"]
-                and get_atom_type_bool is True
-            ):
+            if split_line_m[0] in ["ATOM", "HETATM"] and get_atom_type_bool is True:
                 atom_name_j = ""
                 element_name_j = ""
                 for fix_space_j in range(12, 12 + len(line_m[12:16])):
@@ -289,7 +286,7 @@ def write_restart_coor_from_xyz_file(coor_files_directory, total_qm_scans):
     current_dir = os.getcwd()
     os.chdir(f"{coor_files_directory}")
     vmd.evaltcl(f"source {write_coor_vmd_source_file}")
-    os.chdir(current_dir)  # go back to starting directory
+    os.chdir(current_dir) # go back to starting directory
 
     # *******************************************
     # change to the 'coor_files_directory' directory and write the .coor restart files via VMD

From 13e4a01c959c2930b9262a1ef37cb145799855ab Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 9 Oct 2023 01:53:50 +0000
Subject: [PATCH 22/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 mosdef_dihedral_fit/tests/base_test.py        |   3 -
 .../tests/test_file_read_write.py             | 117 ++++++++++++++----
 .../utils/file_read_and_write.py              |   7 +-
 .../input/starting_coords/CT_CT_C_3_OH.pdb    |  26 ++--
 4 files changed, 113 insertions(+), 40 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/base_test.py b/mosdef_dihedral_fit/tests/base_test.py
index 8e4869c..26c74a3 100644
--- a/mosdef_dihedral_fit/tests/base_test.py
+++ b/mosdef_dihedral_fit/tests/base_test.py
@@ -2,7 +2,6 @@
 
 import numpy as np
 import pytest
-import pathlib
 
 
 class BaseTest:
@@ -14,5 +13,3 @@ def get_fn(pathname):
         """Get test file path in test/files"""
         current_path = pathlib.Path(__file__).parent.resolve()
         return str(current_path / pathname)
-
-
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 14331e9..68b1aab 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -1,58 +1,131 @@
 import os
+
 import unyt as u
-from mosdef_dihedral_fit.tests.base_test import BaseTest
-from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
-from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+
 import mosdef_dihedral_fit.utils.math_operations as mdf_math
+from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import (
+    fit_dihedral_with_gomc,
+)
+from mosdef_dihedral_fit.tests.base_test import BaseTest
 from mosdef_dihedral_fit.utils.file_read_and_write import (
-    get_atom_names_and_elements_from_mol2,
-    get_atom_names_and_elements_from_pdb,
-    write_xyz_file_from_gaussian_coordinates,
-    write_restart_coor_from_xyz_file,
+    change_gomc_ff_file_dihedral_values,
     check_guassian_angle_energy_file_correct,
     check_guassian_optimized_coordinate_file_correct,
+    get_atom_names_and_elements_from_mol2,
+    get_atom_names_and_elements_from_pdb,
     get_final_gaussian_output_file_data,
     get_gaussian_log_file_data,
-    write_qm_data_files,
     get_matching_dihedral_info_and_opls_fitting_data,
-    change_gomc_ff_file_dihedral_values,
+    write_qm_data_files,
+    write_restart_coor_from_xyz_file,
+    write_xyz_file_from_gaussian_coordinates,
 )
+from mosdef_dihedral_fit.utils.io import get_mosdef_dihedral_fit_fn
 
 # user changable variable, as it needs to be run locally
 # gomc_binary_directory = "/Users/brad/Programs/GOMC/GOMC_2_75/bin"
 gomc_binary_directory = "/Users/calcraven/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/GOMC/bin"
 
+
 class TestFileReading(BaseTest):
     def test_get_from_mol2(self):
         fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.mol2"
         full_fn = get_mosdef_dihedral_fit_fn(fn)
-        atom_namesList, element_namesList = get_atom_names_and_elements_from_mol2(full_fn)
+        (
+            atom_namesList,
+            element_namesList,
+        ) = get_atom_names_and_elements_from_mol2(full_fn)
 
-        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
-        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
+        assert atom_namesList == [
+            "C1",
+            "C2",
+            "C3",
+            "O1",
+            "O2",
+            "H1",
+            "H2",
+            "H3",
+            "H4",
+            "H5",
+            "H6",
+        ]
+        assert element_namesList == [
+            "C",
+            "C",
+            "C",
+            "O",
+            "O",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+        ]
 
     def test_get_from_pdb(self):
         fn = "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb"
         full_fn = get_mosdef_dihedral_fit_fn(fn)
-        atom_namesList, element_namesList = get_atom_names_and_elements_from_pdb(full_fn)
+        (
+            atom_namesList,
+            element_namesList,
+        ) = get_atom_names_and_elements_from_pdb(full_fn)
 
-        assert atom_namesList == ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
-        assert element_namesList == ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H']
+        assert atom_namesList == [
+            "C1",
+            "C2",
+            "C3",
+            "O1",
+            "O2",
+            "H1",
+            "H2",
+            "H3",
+            "H4",
+            "H5",
+            "H6",
+        ]
+        assert element_namesList == [
+            "C",
+            "C",
+            "C",
+            "O",
+            "O",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+        ]
 
     def test_write_xyz_file_from_gaussian(self):
-        atom_namesList = ['C1', 'C2', 'C3', 'O1', 'O2', 'H1', 'H2', 'H3', 'H4', 'H5', 'H6']
+        atom_namesList = [
+            "C1",
+            "C2",
+            "C3",
+            "O1",
+            "O2",
+            "H1",
+            "H2",
+            "H3",
+            "H4",
+            "H5",
+            "H6",
+        ]
         fn = "gaussian_style_output_files/CT_CT_C_OH/output/"
         full_fn = get_mosdef_dihedral_fit_fn(fn) + "dihedral_coords_position_"
         extension = ".txt"
-        
+
         write_xyz_file_from_gaussian_coordinates(
             atom_namesList, full_fn, extension, "./", 2
         )
-        assert os.listdir() == ['dihedral_coords_position_1.xyz', 'dihedral_coords_position_2.xyz']
-        write_restart_coor_from_xyz_file("./", 2
-        )
-        assert 'dihedral_coords_position_1.coor' in os.listdir()
-        assert 'dihedral_coords_position_2.coor' in os.listdir()
+        assert os.listdir() == [
+            "dihedral_coords_position_1.xyz",
+            "dihedral_coords_position_2.xyz",
+        ]
+        write_restart_coor_from_xyz_file("./", 2)
+        assert "dihedral_coords_position_1.coor" in os.listdir()
+        assert "dihedral_coords_position_2.coor" in os.listdir()
 
     def test_check_guassian_angle_energy_file_correct(self):
         # load from tests/files
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index a78a31c..1b52c8a 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -95,7 +95,10 @@ def get_atom_names_and_elements_from_pdb(pdb_directory_and_filename):
                 get_atom_type_bool = False
 
             # and len(split_line_m) in [10, 11, 12]
-            if split_line_m[0] in ["ATOM", "HETATM"] and get_atom_type_bool is True:
+            if (
+                split_line_m[0] in ["ATOM", "HETATM"]
+                and get_atom_type_bool is True
+            ):
                 atom_name_j = ""
                 element_name_j = ""
                 for fix_space_j in range(12, 12 + len(line_m[12:16])):
@@ -286,7 +289,7 @@ def write_restart_coor_from_xyz_file(coor_files_directory, total_qm_scans):
     current_dir = os.getcwd()
     os.chdir(f"{coor_files_directory}")
     vmd.evaltcl(f"source {write_coor_vmd_source_file}")
-    os.chdir(current_dir) # go back to starting directory
+    os.chdir(current_dir)  # go back to starting directory
 
     # *******************************************
     # change to the 'coor_files_directory' directory and write the .coor restart files via VMD
diff --git a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
index 402cbc9..4ae61ef 100644
--- a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
+++ b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
@@ -1,13 +1,13 @@
-CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1            
-HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C  
-HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C  
-HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C  
-HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O  
-HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O  
-HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H  
-HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H  
-HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H  
-HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H  
-HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H  
-HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H  
-END                                                                             
+CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1
+HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C
+HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C
+HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C
+HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O
+HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O
+HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H
+HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H
+HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H
+HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H
+HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H
+HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H
+END

From 31796f8817447fb43a91687b2ceaef832022d793 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Sun, 8 Oct 2023 21:17:02 -0500
Subject: [PATCH 23/30] remove pdb and mol2 from precommit modifications

---
 .../input/starting_coords/CT_CT_C_3_OH.pdb    | 26 +++++++++----------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
index 4ae61ef..402cbc9 100644
--- a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
+++ b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb
@@ -1,13 +1,13 @@
-CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1
-HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C
-HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C
-HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C
-HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O
-HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O
-HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H
-HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H
-HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H
-HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H
-HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H
-HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H
-END
+CRYST1    9.879    8.003    6.628  90.00  90.00  90.00 P 1            
+HETATM    1  C1  RES     1       0.000   0.000   0.000  0.00  0.00           C  
+HETATM    2  C2  RES     1      -1.500   0.000   0.000  0.00  0.00           C  
+HETATM    3  C3  RES     1      -2.200   1.212   0.000  0.00  0.00           C  
+HETATM    4  O1  RES     1       0.700  -1.212  -0.000  0.00  0.00           O  
+HETATM    5  O2  RES     1       0.771   1.169   0.000  0.00  0.00           O  
+HETATM    6  H1  RES     1      -1.813   1.790   0.713  0.00  0.00           H  
+HETATM    7  H2  RES     1      -1.967   1.754  -0.813  0.00  0.00           H  
+HETATM    8  H3  RES     1      -1.820  -0.485  -0.814  0.00  0.00           H  
+HETATM    9  H4  RES     1      -1.820  -0.485   0.814  0.00  0.00           H  
+HETATM   10  H5  RES     1      -3.197   1.252   0.096  0.00  0.00           H  
+HETATM   11  H6  RES     1       1.682  -1.022  -0.000  0.00  0.00           H  
+END                                                                             

From cc607fe511c372b399fb0bb392c18a715e7c9381 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Mon, 9 Oct 2023 14:33:42 -0500
Subject: [PATCH 24/30] Added tests with new gaussian files

---
 mosdef_dihedral_fit/tests/base_test.py        |  4 +-
 .../tests/test_file_read_write.py             | 42 ++++++++++++++++---
 2 files changed, 38 insertions(+), 8 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/base_test.py b/mosdef_dihedral_fit/tests/base_test.py
index 26c74a3..0143a44 100644
--- a/mosdef_dihedral_fit/tests/base_test.py
+++ b/mosdef_dihedral_fit/tests/base_test.py
@@ -9,7 +9,7 @@ class BaseTest:
     def initdir(self, tmpdir):
         tmpdir.chdir()
 
-    def get_fn(pathname):
+    def get_fn(self, pathname):
         """Get test file path in test/files"""
         current_path = pathlib.Path(__file__).parent.resolve()
-        return str(current_path / pathname)
+        return str(current_path / "files" / pathname)
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 68b1aab..75e8756 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -1,5 +1,6 @@
 import os
 
+import numpy as np
 import unyt as u
 
 import mosdef_dihedral_fit.utils.math_operations as mdf_math
@@ -128,16 +129,45 @@ def test_write_xyz_file_from_gaussian(self):
         assert "dihedral_coords_position_2.coor" in os.listdir()
 
     def test_check_guassian_angle_energy_file_correct(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("dihedral.txt")
+        assert check_guassian_angle_energy_file_correct(full_path)
 
     def test_check_guassian_optimized_coordinate_file_correct(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("dihedral_coords_position_36.txt")
+        assert check_guassian_optimized_coordinate_file_correct(full_path)
 
     def test_get_final_gaussian_output_file_data(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("qm_files/")
+        in_indices = [3, 1, 2, 8]
+        out = get_final_gaussian_output_file_data(
+            {full_path: list(map(int, np.arange(32, dtype=int)))}, in_indices
+        )
+        (
+            angles,
+            energies,
+            coords,
+            elements,
+            n_atoms,
+            out_indices,
+        ) = get_final_gaussian_output_file_data(
+            {full_path: list(np.arange(32, dtype=int))}, [3, 1, 2, 8]
+        )
+        assert out
+        assert in_indices == out_indices
+        assert angles == ["150.0", "160.0", "170.0", "-180.0"]
+        assert np.allclose(
+            np.array(energies).astype(float),
+            np.array(
+                [-79.2264709151, -79.2276351404, -79.2284591083, -79.2287549865]
+            ),
+        )
+        assert np.shape(coords) == (
+            4,
+            n_atoms,
+            3,
+        )  # 4 to grab from, 8 total atoms,
+        assert elements == ["C", "C", "H", "H", "H", "H", "H", "H"]
+        assert n_atoms == 8
 
     def test_get_gaussian_log_file_data(self):
         # load from tests/files

From ab3a1af723cb4280281f99118dc742ce1ae1a8a6 Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Fri, 27 Oct 2023 14:31:56 -0500
Subject: [PATCH 25/30] merge in main

---
 ...GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp |   2 +-
 .../tests/test_file_read_write.py             | 199 ++++++++++++++++--
 .../utils/file_read_and_write.py              |   2 +-
 3 files changed, 187 insertions(+), 16 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
index e791c11..050b317 100644
--- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
@@ -57,7 +57,7 @@ DIHEDRALS * CHARMM
 ! Boltzmann = 0.0019872041 kcal / (mol * K)
 !
 ! type_1   type_2     type_3     type_4     Kchi            n          delta           ! extended_type_1      extended_type_2      extended_type_3      extended_type_4
-HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140
+HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140        
 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)]
 ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) =  3.608224830031759e-16
 
diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 75e8756..5fb4d5d 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -10,8 +10,8 @@
 from mosdef_dihedral_fit.tests.base_test import BaseTest
 from mosdef_dihedral_fit.utils.file_read_and_write import (
     change_gomc_ff_file_dihedral_values,
-    check_guassian_angle_energy_file_correct,
-    check_guassian_optimized_coordinate_file_correct,
+    check_gaussian_angle_energy_file_correct,
+    check_gaussian_optimized_coordinate_file_correct,
     get_atom_names_and_elements_from_mol2,
     get_atom_names_and_elements_from_pdb,
     get_final_gaussian_output_file_data,
@@ -128,13 +128,13 @@ def test_write_xyz_file_from_gaussian(self):
         assert "dihedral_coords_position_1.coor" in os.listdir()
         assert "dihedral_coords_position_2.coor" in os.listdir()
 
-    def test_check_guassian_angle_energy_file_correct(self):
+    def test_check_gaussian_angle_energy_file_correct(self):
         full_path = self.get_fn("dihedral.txt")
-        assert check_guassian_angle_energy_file_correct(full_path)
+        assert check_gaussian_angle_energy_file_correct(full_path)
 
-    def test_check_guassian_optimized_coordinate_file_correct(self):
+    def test_check_gaussian_optimized_coordinate_file_correct(self):
         full_path = self.get_fn("dihedral_coords_position_36.txt")
-        assert check_guassian_optimized_coordinate_file_correct(full_path)
+        assert check_gaussian_optimized_coordinate_file_correct(full_path)
 
     def test_get_final_gaussian_output_file_data(self):
         full_path = self.get_fn("qm_files/")
@@ -170,17 +170,188 @@ def test_get_final_gaussian_output_file_data(self):
         assert n_atoms == 8
 
     def test_get_gaussian_log_file_data(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log")
+        out_indices = []
+        out = get_gaussian_log_file_data({full_path: out_indices})
+        anglesList = out[0]
+        anglesList = list(map(float, anglesList))
+        expected_angles = list(np.arange(0, 180, 10))
+        expected_angles_rev = list(-1 * np.arange(0, 181, 10))
+        expected_angles_rev.reverse()
+        assert np.allclose(anglesList, expected_angles + expected_angles_rev)
+
+        energyList = out[1]
+        expected_energies = [
+            -266.838410009,
+            -266.843802829,
+            -266.843993151,
+            -266.844262131,
+            -266.844544987,
+            -266.844773399,
+            -266.844890793,
+            -266.844872383,
+            -266.844739667,
+            -266.844561254,
+            -266.844428251,
+            -266.844414788,
+            -266.844555389,
+            -266.844842982,
+            -266.845243308,
+            -266.845697317,
+            -266.846125223,
+            -266.846434752,
+            -266.846547900,
+            -266.846434830,
+            -266.846125228,
+            -266.845697147,
+            -266.845242984,
+            -266.844843027,
+            -266.844555543,
+            -266.844414778,
+            -266.844428006,
+            -266.844561584,
+            -266.844739882,
+            -266.844872319,
+            -266.844891002,
+            -266.844773677,
+            -266.844545113,
+            -266.844262294,
+            -266.843993903,
+            -266.843802982,
+            -266.843733993,
+        ]
+        energyList = list(map(float, energyList))
+        assert np.allclose(energyList, expected_energies)
+
+        coordsList = out[2]
+        assert np.shape(coordsList) == (37, 11, 3)
+
+        elementsList = out[3]
+        assert elementsList == [
+            "C",
+            "C",
+            "C",
+            "O",
+            "O",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+            "H",
+        ]
+
+        n_atoms = out[4]
+        assert n_atoms == len(elementsList)
+
+        dihedral_atoms = out[5]
+        assert dihedral_atoms == [5, 1, 2, 3]
 
     def test_write_qm_data_files(self):
-        # load from tests/files
-        pass
+        full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log")
+        out_indices = []
+        write_qm_data_files({full_path: out_indices})
+        assert os.path.exists("extracted_gaussian_data/dihedral.txt")
 
     def test_get_matching_dihedral_info_and_opls_fitting_data(self):
-        # load from tests/files
-        pass
+        out = get_matching_dihedral_info_and_opls_fitting_data(
+            fit_dihedral_atom_types=["HC", "CT", "CT", "HC"],
+            psf_path_and_filename=self.get_fn(
+                "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf"
+            ),
+            qm_log_files_and_entries_to_remove_dict={
+                self.get_fn(
+                    "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log"
+                ): []
+            },
+            mol2_selection=self.get_fn(
+                "gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2"
+            ),
+            qm_engine="gaussian",
+            manual_dihedral_atom_numbers_list=None,
+        )
+        dihedral_numsList = out[0]
+        expected_dihedralnumsList = [
+            [3, 1, 2, 6],
+            [3, 1, 2, 7],
+            [3, 1, 2, 8],
+            [4, 1, 2, 6],
+            [4, 1, 2, 7],
+            [4, 1, 2, 8],
+            [5, 1, 2, 6],
+            [5, 1, 2, 7],
+            [5, 1, 2, 8],
+        ]
+        assert dihedral_numsList == expected_dihedralnumsList
+
+        dihedral_typesList = out[1]
+        expected_dihedraltypesList = [
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+            ["HC", "CT", "CT", "HC"],
+        ]
+        assert dihedral_typesList == expected_dihedraltypesList
+
+        coordsList = out[2]
+        expected_coords = [
+            [-1.012159, 1.156346, 0.0],
+            [0.0, 0.76376, 0.0],
+            [-0.0, -0.76376, 0.0],
+            [1.012159, -1.156346, 0.0],
+        ]
+        assert np.allclose(coordsList[0][0], expected_coords)
+        assert np.shape(coordsList) == (37, 9, 4, 3)
+        degreesList = out[3]
+        expected_degrees = [
+            180.0,
+            -60.00001300151252,
+            60.00001300151252,
+            -60.00001300151252,
+            59.99997399697496,
+            180.0,
+            60.00001300151252,
+            180.0,
+            -59.99997399697496,
+        ]
+        assert np.allclose(degreesList[0], expected_degrees)
+        assert np.shape(degreesList) == (37, 9)
+        opls_paramsList = out[4]
+        expected_opls_params = [
+            0,
+            8.999999999999845,
+            8.99999999999938,
+            2.780442542871242e-12,
+            8.99999999999753,
+        ]
+        assert np.allclose(opls_paramsList[0], expected_opls_params)
 
     def test_change_gomc_ff_file_dihedral_values(self):
-        # load from tests/files
-        pass
+        new_file = self.get_fn(
+            "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp"
+        )
+        change_gomc_ff_file_dihedral_values(
+            read_gomc_ff_filename=self.get_fn(
+                "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_per_xml.inp"
+            ),
+            new_gomc_ff_filename=new_file,
+            fit_dihedral_atom_types=["HC", "CT", "CT", "HC"],
+            fit_dihedral_opls_k_0_1_2_3_4_values=[1, 0, 0, 0, 0],
+        )
+        assert os.path.exists(new_file)
+        checkFile = False
+        with open(new_file, "r") as f:
+            for line in f:
+                if (
+                    line.replace(" ", "")
+                    == "HCCTCTHC0.5090.0!TMP_opls_140TMP_opls_135TMP_opls_135TMP_opls_140\n"
+                ):
+                    checkFile = True
+                    break
+
+        assert checkFile
diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py
index 1b52c8a..1d1292d 100755
--- a/mosdef_dihedral_fit/utils/file_read_and_write.py
+++ b/mosdef_dihedral_fit/utils/file_read_and_write.py
@@ -1888,7 +1888,7 @@ def change_gomc_ff_file_dihedral_values(
 
         Example: [['CT', 'CT, 'CT, 'HC'], ['NT', 'CT, 'CT, 'HC']]
 
-    Outputs
+    Notes
     -------
     Write a modified GOMC/CHARMM style force field file
         Force files are written copied from the existing force field file

From b96690cdb27a610f2bc4351f81053181945c90cd Mon Sep 17 00:00:00 2001
From: CalCraven <nicholas.c.craven@vanderbilt.edu>
Date: Fri, 17 Nov 2023 10:21:12 -0600
Subject: [PATCH 26/30] Add info about dihedral-fit docs and other outputs
 files

---
 README.md | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/README.md b/README.md
index 18e0527..0fdf72e 100644
--- a/README.md
+++ b/README.md
@@ -25,16 +25,17 @@ fit_dihedral_with_gomc(
     )
 import os
 os.system("cat RB_torsion_k_constants_fit_energy.txt")
+os.system("cat opls_torsion_k_constants_fit_energy.txt")
+os.system("cat periodic_torsion_k_constants_fit_energy.txt")
 ```
 
 ## Installation/Setup
 ```
-conda install -c conda-forge mosdef_dihedral_fit
+conda install -c conda-forge mosdef-dihedral-fit
 git clone https://github.com/GOMC-WSU/GOMC.git
 cd GOMC
 chmod u+x metamake.sh
 ./metamake.sh
-./GOMC_<CPU|GPU>_XXXX +p4 in.conf # set to 4 threads
 ```
 
 ## Documentation
@@ -53,3 +54,4 @@ This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and
 
 ## Citations
     - Please cite MoSDeF-GOMC [here.](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)
+    - Other tools used in this package can be found in the MoSDeF-Dihedral-Fit documentation.

From 72d5cfee89caad67f06b05fe1563678449953bf7 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Fri, 17 Nov 2023 16:22:04 +0000
Subject: [PATCH 27/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 .../output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp           | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
index 050b317..e791c11 100644
--- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
+++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
@@ -57,7 +57,7 @@ DIHEDRALS * CHARMM
 ! Boltzmann = 0.0019872041 kcal / (mol * K)
 !
 ! type_1   type_2     type_3     type_4     Kchi            n          delta           ! extended_type_1      extended_type_2      extended_type_3      extended_type_4
-HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140        
+HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140
 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)]
 ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) =  3.608224830031759e-16
 

From c0dc15caa042f81eef873750bdf88693a0073cca Mon Sep 17 00:00:00 2001
From: Brad Crawford <65550266+bc118@users.noreply.github.com>
Date: Sat, 9 Dec 2023 11:20:52 -0500
Subject: [PATCH 28/30] Update test_file_read_write.py

---
 mosdef_dihedral_fit/tests/test_file_read_write.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
index 5fb4d5d..5c65e24 100644
--- a/mosdef_dihedral_fit/tests/test_file_read_write.py
+++ b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -309,14 +309,14 @@ def test_get_matching_dihedral_info_and_opls_fitting_data(self):
         assert np.shape(coordsList) == (37, 9, 4, 3)
         degreesList = out[3]
         expected_degrees = [
-            180.0,
+            -180.0,
             -60.00001300151252,
             60.00001300151252,
             -60.00001300151252,
             59.99997399697496,
-            180.0,
+            -180.0,
             60.00001300151252,
-            180.0,
+            -180.0,
             -59.99997399697496,
         ]
         assert np.allclose(degreesList[0], expected_degrees)

From 9d973304388b550d65c59d63b81537d5a99e7de1 Mon Sep 17 00:00:00 2001
From: Brad Crawford <65550266+bc118@users.noreply.github.com>
Date: Sat, 9 Dec 2023 11:21:40 -0500
Subject: [PATCH 29/30] Update README.md

---
 README.md | 64 +++++++++++++++++++++++++++++++++++++++++--------------
 1 file changed, 48 insertions(+), 16 deletions(-)

diff --git a/README.md b/README.md
index 0fdf72e..d69f61c 100644
--- a/README.md
+++ b/README.md
@@ -1,8 +1,7 @@
 # MoSDeF-dihedral-fit
 The MoSDeF-dihedral-fit: an open-source, transparent, and lightweight Python software package capable
-of fitting dihedrals with QM calculations for existing forces fields. This software fits the
-Optimized Potentials for Liquid Simulations (OPLS) <https://pubs.acs.org/doi/10.1021/ja9621760>_ style
-dihedrals, then also analytically converts them to the periodic/CHARMM <https://www.charmm.org> dihedral and
+of fitting dihedrals with QM calculations for existing forces fields. This software fits the [Optimized Potentials for Liquid Simulations (OPLS)](https://pubs.acs.org/doi/10.1021/ja9621760) style
+dihedrals, then also analytically converts them to the periodic dihedral and
 Ryckaert-Bellemans (RB) torsion.
 
 ```python
@@ -15,13 +14,13 @@ fit_dihedral_with_gomc(
         298.15 * u.Kelvin, # relevant temperature
         gomc_binary_directory, # path to binary command from GOMC install
         {"HC_CT_CT_HC_multiplicity_1.log": []}, # log file to store info
-        zeroed_dihedral_atom_types=None,
+        zero_dihedral_atom_types=None,
         qm_engine="gaussian",
-        VDWGeometricSigma=False,
-        atom_type_naming_style="general",
+        combining_rule='lorentz',
+        atom_type_naming_style='general',
         gomc_cpu_cores=1,
-        fit_min_validated_r_squared=0.99,
-        fit_validation_r_squared_rtol=1e-03,
+        r_squared_min=0.99,
+        r_squared_rtol=1e-03
     )
 import os
 os.system("cat RB_torsion_k_constants_fit_energy.txt")
@@ -29,6 +28,11 @@ os.system("cat opls_torsion_k_constants_fit_energy.txt")
 os.system("cat periodic_torsion_k_constants_fit_energy.txt")
 ```
 
+### The plotted dihedral fits:
+    - "opls_all_single_fit_dihedral_k_constants_figure.pdf"
+    - "opls_all_summed_dihedrals_k_constants_figure.pdf"
+
+
 ## Installation/Setup
 ```
 conda install -c conda-forge mosdef-dihedral-fit
@@ -40,18 +44,46 @@ chmod u+x metamake.sh
 
 ## Documentation
 
+## Dihedral Equations
+
+<u>OPLS-dihedral</u>:
+
+$$OPLS_{Energy} = \frac{f_0}{2}$$ 
+
+$$+ \frac{f_1}{2}*(1+cos(\theta)) + \frac{f_2}{2}*(1-cos(2*\theta))$$ 
+$$+ \frac{f_3}{2}*(1+cos(3*\theta)) + \frac{f_4}{2}*(1-cos(4*\theta))$$
+
+<u>Ryckaert-Bellemans (RB)-torsions</u>:
+
+$$RB_{Energy} = C_0$$ 
+$$+ C_1*cos(\psi) + C_2*cos(\psi)^2$$ 
+$$+ C_3*cos(\psi)^3 + C_4*cos(\psi)^4$$
+$$ $$
+
+$$\psi = \theta - 180^o$$
+
+<u>Periodic-dihedral</u>:
+
+$$Periodic_{Energy} = K_0 * (1 + cos(n_0*\theta - 90^o))$$ 
+$$+ K_1 * (1 + cos(n_1*\theta - 180^o)) + K_2 * (1 + cos(n_2*\theta))$$ 
+$$+  K_3 * (1 + cos(n_3*\theta - 180^o)) +  K_4 * (1 + cos(n_4*\theta))$$
+
 ## Examples
 Some basic workflows that use this package</br>
-    - [ethane dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/ethane_HC_CT_CT_HC)</br>
-    - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)</br>
+
+ - [ethane dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/ethane_HC_CT_CT_HC)</br>
+ - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)</br>
 
 ## Resources
 This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and [MoSDeF-GOMC](https://github.com/GOMC-WSU/MoSDeF-GOMC). For `mosdef_dihedral_fit` to function, the forcefield files must be in a supported MoSDeF format (preferably the GMSO force field format), and use MoSDeF-GOMC and GOMC to perform the simulation setup and simulations.
-    - [MoSDeF tools](https://mosdef.org)
-    - [MoSDeF-GOMC integration](https://mosdef-gomc.readthedocs.io/en/latest/index.html)
-    - [GOMC Examples](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDef-GOMC)
-    - [MoSDeF GMSO Sample Forcefields](https://github.com/mosdef-hub/gmso/tree/main/gmso/utils/files/gmso_xmls/test_ffstyles)
+
+ - [MoSDeF tools](https://mosdef.org)
+ - [MoSDeF-GOMC integration](https://mosdef-gomc.readthedocs.io/en/latest/index.html)
+ - [GOMC Examples](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDef-GOMC)
+ - [MoSDeF GMSO Sample Forcefields](https://github.com/mosdef-hub/gmso/tree/main/gmso/utils/files/gmso_xmls/test_ffstyles)
 
 ## Citations
-    - Please cite MoSDeF-GOMC [here.](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)
-    - Other tools used in this package can be found in the MoSDeF-Dihedral-Fit documentation.
+
+ - Please cite MoSDeF-GOMC [here](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)  
+ - Other tools used in this package can be found in the MoSDeF-Dihedral-Fit documentation.
+

From 1a13e84667029cc9eee47687a29b2999baaa0797 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Sat, 9 Dec 2023 16:21:47 +0000
Subject: [PATCH 30/30] [pre-commit.ci] auto fixes from pre-commit.com hooks
 for more information, see https://pre-commit.ci

---
 README.md | 15 +++++++--------
 1 file changed, 7 insertions(+), 8 deletions(-)

diff --git a/README.md b/README.md
index d69f61c..2a9b59d 100644
--- a/README.md
+++ b/README.md
@@ -48,15 +48,15 @@ chmod u+x metamake.sh
 
 <u>OPLS-dihedral</u>:
 
-$$OPLS_{Energy} = \frac{f_0}{2}$$ 
+$$OPLS_{Energy} = \frac{f_0}{2}$$
 
-$$+ \frac{f_1}{2}*(1+cos(\theta)) + \frac{f_2}{2}*(1-cos(2*\theta))$$ 
+$$+ \frac{f_1}{2}*(1+cos(\theta)) + \frac{f_2}{2}*(1-cos(2*\theta))$$
 $$+ \frac{f_3}{2}*(1+cos(3*\theta)) + \frac{f_4}{2}*(1-cos(4*\theta))$$
 
 <u>Ryckaert-Bellemans (RB)-torsions</u>:
 
-$$RB_{Energy} = C_0$$ 
-$$+ C_1*cos(\psi) + C_2*cos(\psi)^2$$ 
+$$RB_{Energy} = C_0$$
+$$+ C_1*cos(\psi) + C_2*cos(\psi)^2$$
 $$+ C_3*cos(\psi)^3 + C_4*cos(\psi)^4$$
 $$ $$
 
@@ -64,8 +64,8 @@ $$\psi = \theta - 180^o$$
 
 <u>Periodic-dihedral</u>:
 
-$$Periodic_{Energy} = K_0 * (1 + cos(n_0*\theta - 90^o))$$ 
-$$+ K_1 * (1 + cos(n_1*\theta - 180^o)) + K_2 * (1 + cos(n_2*\theta))$$ 
+$$Periodic_{Energy} = K_0 * (1 + cos(n_0*\theta - 90^o))$$
+$$+ K_1 * (1 + cos(n_1*\theta - 180^o)) + K_2 * (1 + cos(n_2*\theta))$$
 $$+  K_3 * (1 + cos(n_3*\theta - 180^o)) +  K_4 * (1 + cos(n_4*\theta))$$
 
 ## Examples
@@ -84,6 +84,5 @@ This package is made as an API with [MoSDeF](https://github.com/mosdef-hub) and
 
 ## Citations
 
- - Please cite MoSDeF-GOMC [here](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)  
+ - Please cite MoSDeF-GOMC [here](https://mosdef-gomc.readthedocs.io/en/latest/reference/citing_mosdef_gomc_python.html)
  - Other tools used in this package can be found in the MoSDeF-Dihedral-Fit documentation.
-