diff --git a/pyproject.toml b/pyproject.toml
index b9bed1c..eadbdbe 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -34,8 +34,9 @@ dependencies = [
     "cclib @ git+https://github.com/cclib/cclib",
     "multiprocess",
     "subproptools",
-    "pymatgen",
-    "aiida-shell"
+    "aiida-gaussian",
+    "pymatgen==2023.12.18",
+    "aiida-shell",
 ]
 
 [project.urls]
diff --git a/src/aiida_aimall/calculations.py b/src/aiida_aimall/calculations.py
index 7a3811c..0eb7fa0 100644
--- a/src/aiida_aimall/calculations.py
+++ b/src/aiida_aimall/calculations.py
@@ -5,20 +5,10 @@
 entry point
 
 """
-from aiida.common import CalcInfo, CodeInfo, datastructures
-from aiida.engine import CalcJob, ExitCode
-from aiida.orm import (
-    Dict,
-    Float,
-    Int,
-    List,
-    RemoteData,
-    SinglefileData,
-    Str,
-    StructureData,
-)
+from aiida.common import datastructures
+from aiida.engine import CalcJob
+from aiida.orm import Dict, Int, List, SinglefileData
 from aiida.plugins import DataFactory
-from pymatgen.io.gaussian import GaussianInput  # pylint: disable=import-error
 
 AimqbParameters = DataFactory("aimall.aimqb")
 
@@ -155,260 +145,3 @@ def prepare_for_submission(self, folder):
         ]
 
         return calcinfo
-
-
-class GaussianWFXCalculation(CalcJob):
-    """AiiDA calculation plugin wrapping Gaussian. Adapted from aiida-gaussian
-        https://github.com/nanotech-empa/aiida-gaussian, Copyright (c) 2020 Kristjan Eimre.
-        Additions made to enable providing molecule input as orm.Str,
-        and wfx files are retrieved by default. We further define another input wfxgroup in which you can provide an
-        optional group to store the wfx file in and fragment_label as an optional extra to add on the output.
-
-    Args:
-        structure: StructureData for molecule to be run. Do not provide structure AND structure_str, but provide
-        at least one
-        structure_str: Str for molecule to be run. e.g. orm.Str(H 0.0 0.0 0.0\n H -1.0 0.0 0.0)
-        Do not provide structure AND structure_str, but provide at least one
-        wfxgroup: Str of a group to add the .wfx files to
-        parameters: required: Dict of Gaussian parameters, same as from aiida-gaussian. Note that the options provided should
-        generate a wfx file. See Example
-        settings: optional, additional input parameters
-        fragment_label: Str, optional: an extra to add to the wfx file node. Involved in the controllers,
-        which check extras
-        parent_calc_folder: RemoteData, optional: the folder of a completed gaussian calculation
-
-    Example:
-    ::
-
-        builder = GaussianCalculation.get_builder()
-        builder.structure_str = orm.Str("H 0.0 0.0 0.0 -1.0 0.0 0.0") # needs newline but docs doesn't like
-        builder.parameters = orm.Dict(dict={
-            'link0_parameters': {
-                '%chk':'aiida.chk',
-                "%mem": "3200MB", # Currently set to use 8000 MB in .sh files
-                "%nprocshared": 4,
-            },
-            'functional':'wb97xd',
-            'basis_set':'aug-cc-pvtz',
-            'charge': 0,
-            'multiplicity': 1,
-            'route_parameters': {'opt': None, 'Output':'WFX'},
-            "input_parameters": {"output.wfx": None},
-        })
-        builder.code = orm.load_code("g16@localhost")
-        builder.metadata.options.resources = {"num_machines": 1, "tot_num_mpiprocs": 4}
-        builder.metadata.options.max_memory_kb = int(6400 * 1.25) * 1024
-        builder.metadata.options.max_wallclock_seconds = 604800
-        submit(builder)
-
-    """
-
-    # Defaults
-    INPUT_FILE = "aiida.inp"
-    OUTPUT_FILE = "aiida.out"
-    PARENT_FOLDER_NAME = "parent_calc"
-    # can override in metadata
-    DEFAULT_PARSER = "aimall.gaussianwfx"
-
-    @classmethod
-    def define(cls, spec):
-        super().define(spec)
-
-        # Input parameters
-        spec.input(
-            "structure",
-            valid_type=StructureData,
-            required=False,
-            help="Input structure; will be converted to pymatgen object",
-        )
-        spec.input(
-            "wfxgroup",
-            valid_type=Str,
-            required=False,
-            help="Group label that output wfx will be a member of",
-        )
-        spec.input("structure_str", valid_type=Str, required=False)
-        spec.input(
-            "parameters", valid_type=Dict, required=True, help="Input parameters"
-        )
-        spec.input(
-            "settings",
-            valid_type=Dict,
-            required=False,
-            help="additional input parameters",
-        )
-        spec.input(
-            "fragment_label", valid_type=Str, required=False, help="smiles of fragment"
-        )
-        spec.input(
-            "parent_calc_folder",
-            valid_type=RemoteData,
-            required=False,
-            help="the folder of a completed gaussian calculation",
-        )
-
-        # Turn mpi off by default
-        spec.input("metadata.options.withmpi", valid_type=bool, default=False)
-
-        spec.input(  # update parser here
-            "metadata.options.parser_name",
-            valid_type=str,
-            default=cls.DEFAULT_PARSER,
-            non_db=True,
-        )
-
-        # Outputs
-        spec.output(
-            "output_parameters",
-            valid_type=Dict,
-            required=True,
-            help="The result parameters of the calculation",
-        )
-        spec.output(
-            "output_structure",
-            valid_type=StructureData,
-            required=False,
-            help="Final optimized structure, if available",
-        )
-        spec.output(
-            "energy_ev",
-            valid_type=Float,
-            required=False,
-            help="Final energy in electronvolts",
-        )
-        spec.output(
-            "wfx",
-            valid_type=SinglefileData,
-            required=False,
-            help="wfx file from calculation",
-        )
-        spec.default_output_node = "output_parameters"
-        spec.outputs.dynamic = True
-
-        # Exit codes
-        spec.exit_code(
-            200,
-            "ERROR_NO_RETRIEVED_FOLDER",
-            message="The retrieved folder data node could not be accessed.",
-        )
-        spec.exit_code(
-            210,
-            "ERROR_OUTPUT_MISSING",
-            message="The retrieved folder did not contain the output file.",
-        )
-        spec.exit_code(
-            211,
-            "ERROR_OUTPUT_LOG_READ",
-            message="The retrieved output log could not be read.",
-        )
-        spec.exit_code(
-            220,
-            "ERROR_OUTPUT_PARSING",
-            message="The output file could not be parsed.",
-        )
-        spec.exit_code(
-            301,
-            "ERROR_SCF_FAILURE",
-            message="The SCF did not converge and the calculation was terminated.",
-        )
-        spec.exit_code(
-            302,
-            "ERROR_ASYTOP",
-            message="The calculation was terminated due to a logic error in ASyTop.",
-        )
-        spec.exit_code(
-            303,
-            "ERROR_INACCURATE_QUADRATURE_CALDSU",
-            message="The calculation was terminated due to an inaccurate quadrature in CalDSu.",
-        )
-        spec.exit_code(
-            390,
-            "ERROR_TERMINATION",
-            message="The calculation was terminated due to an error.",
-        )
-        spec.exit_code(
-            391,
-            "ERROR_NO_NORMAL_TERMINATION",
-            message="The log did not contain 'Normal termination' (probably out of time).",
-        )
-        spec.exit_code(
-            410,
-            "ERROR_MULTIPLE_INPUT_STRUCTURES",
-            message="structure and structure_str were both provided as inputs. provide only one",
-        )
-
-    # --------------------------------------------------------------------------
-    def prepare_for_submission(self, folder):
-        """
-        This is the routine to be called when you want to create
-        the input files and related stuff with a plugin.
-
-        :param folder: a aiida.common.folders.Folder subclass where
-                           the plugin should put all its files.
-        """
-
-        if "structure" in self.inputs and "structure_str" not in self.inputs:
-            structure = self.inputs.structure.get_pymatgen_molecule()
-        elif "structure" not in self.inputs and "structure_str" in self.inputs:
-            structure = self.inputs.structure_str.value
-        elif "structure" in self.inputs and "structure_str" in self.inputs:
-            return ExitCode(410)
-        else:
-            # If structure is not specified, it is read from the chk file
-            structure = None
-
-        # Generate the input file
-        input_string = GaussianWFXCalculation._render_input_string_from_params(
-            self.inputs.parameters.get_dict(), structure
-        )
-
-        with open(
-            folder.get_abs_path(self.INPUT_FILE), "w", encoding="utf-8"
-        ) as out_file:
-            out_file.write(input_string)
-
-        settings = self.inputs.settings.get_dict() if "settings" in self.inputs else {}
-
-        # create code info
-        codeinfo = CodeInfo()
-        codeinfo.cmdline_params = settings.pop("cmdline", [])
-        codeinfo.code_uuid = self.inputs.code.uuid
-        codeinfo.stdin_name = self.INPUT_FILE
-        codeinfo.stdout_name = self.OUTPUT_FILE
-        codeinfo.withmpi = self.inputs.metadata.options.withmpi
-
-        # create calculation info
-        calcinfo = CalcInfo()
-        calcinfo.remote_copy_list = []
-        calcinfo.local_copy_list = []
-        calcinfo.uuid = self.uuid
-        calcinfo.cmdline_params = codeinfo.cmdline_params
-        calcinfo.stdin_name = self.INPUT_FILE
-        calcinfo.stdout_name = self.OUTPUT_FILE
-        calcinfo.codes_info = [codeinfo]
-        calcinfo.retrieve_list = [self.OUTPUT_FILE, "output.wfx"]
-
-        # symlink or copy to parent calculation
-        calcinfo.remote_symlink_list = []
-        calcinfo.remote_copy_list = []
-        if "parent_calc_folder" in self.inputs:
-            comp_uuid = self.inputs.parent_calc_folder.computer.uuid
-            remote_path = self.inputs.parent_calc_folder.get_remote_path()
-            copy_info = (comp_uuid, remote_path, self.PARENT_FOLDER_NAME)
-            if self.inputs.code.computer.uuid == comp_uuid:
-                # if running on the same computer - make a symlink
-                # if not - copy the folder
-                calcinfo.remote_symlink_list.append(copy_info)
-            else:
-                calcinfo.remote_copy_list.append(copy_info)
-
-        return calcinfo
-
-    @classmethod
-    def _render_input_string_from_params(cls, parameters, structure_string):
-        """Generate the Gaussian input file using pymatgen."""
-        parameters.setdefault("dieze_tag", "#N")
-        parameters.setdefault("spin_multiplicity", parameters.pop("multiplicity", None))
-        parameters["title"] = "input generated by the aiida-gaussian plugin"
-        gaussian_input = GaussianInput(structure_string, **parameters)
-        return gaussian_input.to_str(cart_coords=True)
diff --git a/src/aiida_aimall/controllers.py b/src/aiida_aimall/controllers.py
index ef9ed74..cebd679 100644
--- a/src/aiida_aimall/controllers.py
+++ b/src/aiida_aimall/controllers.py
@@ -11,7 +11,7 @@
 from aiida_submission_controller import FromGroupSubmissionController
 
 AimqbParameters = DataFactory("aimall.aimqb")
-GaussianCalculation = CalculationFactory("aimall.gaussianwfx")
+GaussianCalculation = CalculationFactory("gaussian")
 AimqbCalculation = CalculationFactory("aimall.aimqb")
 
 
@@ -473,7 +473,7 @@ class GaussianSubmissionController(FromGroupSubmissionController):
     g16_sp_params: dict
     wfxgroup: str
     # GaussianWFXCalculation entry point as defined in aiida-aimall pyproject.toml
-    CALCULATION_ENTRY_POINT = "aimall.gaussianwfx"
+    CALCULATION_ENTRY_POINT = "gaussian"
 
     def __init__(
         self,
@@ -514,11 +514,9 @@ def get_inputs_and_processclass_from_extras(self, extras_values):
         code = orm.load_code(self.code_label)
         structure = self.get_parent_node_from_extras(extras_values)
         inputs = {
-            "fragment_label": Str(extras_values[0]),
             "code": code,
             "parameters": Dict(self.g16_sp_params),
-            "structure_str": structure,
-            "wfxgroup": Str(self.wfxgroup),
+            "structure": structure,
             "metadata": {
                 "options": {
                     "resources": {"num_machines": 1, "tot_num_mpiprocs": 1},
diff --git a/src/aiida_aimall/parsers.py b/src/aiida_aimall/parsers.py
index b04b23c..c1c5914 100644
--- a/src/aiida_aimall/parsers.py
+++ b/src/aiida_aimall/parsers.py
@@ -4,23 +4,14 @@
 
 Register parsers via the "aiida.parsers" entry point in setup.json.
 """
-import datetime
-import io
-import re
-
-import ase  # pylint:disable=import-error
-import cclib  # pylint:disable=import-error
-import numpy as np
-from aiida.common import NotExistent, exceptions
+
+from aiida.common import exceptions
 from aiida.engine import ExitCode
-from aiida.orm import Dict, Float, SinglefileData, StructureData, load_group
+from aiida.orm import Dict, SinglefileData
 from aiida.parsers.parser import Parser
 from aiida.plugins import CalculationFactory, DataFactory
 from subproptools import qtaim_extract as qt  # pylint: disable=import-error
 
-# from aiida.engine import ExitCode
-
-
 AimqbCalculation = CalculationFactory("aimall.aimqb")
 
 
@@ -136,182 +127,6 @@ def _parse_bcp_props(self, sum_file_string):
 SinglefileData = DataFactory("core.singlefile")
 
 
-class GaussianWFXParser(Parser):
-    """
-    Basic AiiDA parser for the output of Gaussian
-
-    Parses default cclib output as 'output_parameters' node and separates final SCF
-    energy as 'energy_ev' and output structure as 'output_structure' (if applicable)
-
-    Adapted from aiida-gaussian https://github.com/nanotech-empa/aiida-gaussian, Copyright (c) 2020 Kristjan Eimre.
-
-    """
-
-    def parse(self, **kwargs):
-        """Receives in input a dictionary of retrieved nodes. Does all the logic here."""
-        fname = self.node.process_class.OUTPUT_FILE
-
-        try:
-            out_folder = self.retrieved
-            if fname not in out_folder.base.repository.list_object_names():
-                return self.exit_codes.ERROR_OUTPUT_MISSING
-            log_file_string = out_folder.base.repository.get_object_content(fname)
-            log_file_string = log_file_string.replace("Apple", "")
-            if "output.wfx" in out_folder.base.repository.list_object_names():
-                wfx_file_string = out_folder.base.repository.get_object_content(
-                    "output.wfx"
-                )
-                sfd = SinglefileData(io.BytesIO(wfx_file_string.encode()))
-                sfd.store()
-                if "wfxgroup" in self.node.inputs:
-                    out_group = load_group(self.node.inputs.wfxgroup.value)
-                    out_group.add_nodes(sfd)
-                if "fragment_label" in self.node.inputs:
-                    sfd.base.extras.set("smiles", self.node.inputs.fragment_label.value)
-                self.out("wfx", sfd)
-        except NotExistent:
-            return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER
-        except OSError:
-            return self.exit_codes.ERROR_OUTPUT_LOG_READ
-
-        exit_code = self._parse_log(log_file_string, self.node.inputs)
-
-        if exit_code is not None:
-            return exit_code
-
-        return ExitCode(0)
-
-    def _parse_log(self, log_file_string, inputs):
-
-        # parse with cclib
-        property_dict = self._parse_log_cclib(log_file_string)
-
-        if property_dict is None:
-            return self.exit_codes.ERROR_OUTPUT_PARSING
-
-        property_dict.update(self._parse_electron_numbers(log_file_string))
-
-        # set output nodes
-        self.out("output_parameters", Dict(dict=property_dict))
-
-        if "scfenergies" in property_dict:
-            self.out("energy_ev", Float(property_dict["scfenergies"][-1]))
-
-        self._set_output_structure(inputs, property_dict)
-
-        exit_code = self._final_checks_on_log(log_file_string, property_dict, inputs)
-        if exit_code is not None:
-            return exit_code
-
-        return None
-
-    def _parse_electron_numbers(self, log_file_string):
-
-        find_el = re.search(
-            r"({0})\s*alpha electrons\s*({0}) beta".format(  # pylint:disable=consider-using-f-string
-                NUM_RE
-            ),  # pylint:disable=consider-using-f-string
-            log_file_string,  # pylint:disable=consider-using-f-string
-        )
-
-        if find_el is not None:
-            return {"num_electrons": [int(e) for e in find_el.groups()]}
-        return {}
-
-    def _parse_log_cclib(self, log_file_string):
-
-        data = cclib.io.ccread(io.StringIO(log_file_string))
-
-        if data is None:
-            return None
-
-        property_dict = data.getattributes()
-
-        def make_serializeable(data):
-            """Recursively go through the dictionary and convert unserializeable values in-place:
-
-            1) In numpy arrays:
-                * ``nan`` -> ``0.0``
-                * ``inf`` -> large number
-            2) datetime.timedelta (introduced in cclib v1.8) -> convert to seconds
-
-            :param data: A mapping of data.
-            """
-            if isinstance(data, dict):
-                for key, value in data.items():
-                    data[key] = make_serializeable(value)
-            elif isinstance(data, list):
-                for index, item in enumerate(data):
-                    data[index] = make_serializeable(item)
-            elif isinstance(data, np.ndarray):
-                np.nan_to_num(data, copy=False)
-            elif isinstance(data, datetime.timedelta):
-                data = data.total_seconds()
-            return data
-
-        make_serializeable(property_dict)
-
-        return property_dict
-
-    def _set_output_structure(self, inputs, property_dict):
-        # in case of geometry optimization,
-        # return the last geometry as a separated node
-        if "atomcoords" in property_dict:
-            if (
-                "opt" in inputs.parameters["route_parameters"]
-                or len(property_dict["atomcoords"]) > 1
-            ):
-
-                opt_coords = property_dict["atomcoords"][-1]
-
-                # The StructureData output node needs a cell,
-                # even though it is not used in gaussian.
-                # Set it arbitrarily as double the bounding box + 10
-                double_bbox = 2 * np.ptp(opt_coords, axis=0) + 10
-
-                ase_opt = ase.Atoms(
-                    property_dict["atomnos"],
-                    positions=property_dict["atomcoords"][-1],
-                    cell=double_bbox,
-                )
-
-                structure = StructureData(ase=ase_opt)
-                self.out("output_structure", structure)
-
-    def _final_checks_on_log(self, log_file_string, property_dict, inputs):
-        # pylint:disable=too-many-return-statements
-        # if opt and freq in route parameters
-        # make an extra check that in log file string there should be normal termination
-        # Error related to the symmetry identification (?).
-
-        if "Logic error in ASyTop." in log_file_string:
-            return self.exit_codes.ERROR_ASYTOP
-
-        if "Inaccurate quadrature in CalDSu." in log_file_string:
-            return self.exit_codes.ERROR_INACCURATE_QUADRATURE_CALDSU
-
-        if "Convergence failure -- run terminated." in log_file_string:
-            return self.exit_codes.ERROR_SCF_FAILURE
-
-        if "Error termination" in log_file_string:
-            return self.exit_codes.ERROR_TERMINATION
-
-        if (
-            "opt" in inputs.parameters["route_parameters"]
-            and "freq" in inputs.parameters["route_parameters"]
-        ):
-            if log_file_string.count("Normal termination") != 2:
-                return self.exit_codes.ERROR_NO_NORMAL_TERMINATION
-
-        if (
-            "success" not in property_dict["metadata"]
-            or not property_dict["metadata"]["success"]
-        ):
-            return self.exit_codes.ERROR_NO_NORMAL_TERMINATION
-
-        return None
-
-
 class AimqbGroupParser(AimqbBaseParser):
     """
     Parser class for parsing output of calculation.
diff --git a/src/aiida_aimall/workchains.py b/src/aiida_aimall/workchains.py
index db9ce35..0d36ade 100644
--- a/src/aiida_aimall/workchains.py
+++ b/src/aiida_aimall/workchains.py
@@ -13,9 +13,21 @@
 # pylint: disable=c-extension-no-member
 # pylint:disable=no-member
 import sys
+from string import digits
 
+import ase.io
 from aiida.engine import ToContext, WorkChain, calcfunction, if_
-from aiida.orm import Bool, Code, Dict, Int, List, SinglefileData, Str, load_group
+from aiida.orm import (
+    Bool,
+    Code,
+    Dict,
+    Int,
+    List,
+    SinglefileData,
+    Str,
+    StructureData,
+    load_group,
+)
 from aiida.orm.extras import EntityExtras
 from aiida.plugins.factories import CalculationFactory, DataFactory
 from aiida_shell import launch_shell_job
@@ -44,6 +56,13 @@ def generate_rotated_structure_aiida(FolderData, atom_dict, cc_dict):
     return Dict(rotate_substituent_aiida(FolderData, atom_dict, cc_dict))
 
 
+def remove(in_list):
+    """Remove digits from a list of strings. e.g. ['O1','H2','H3'] -> ['O','H','H']"""
+    remove_digits = str.maketrans("", "", digits)
+    out_list = [i.translate(remove_digits) for i in in_list]
+    return out_list
+
+
 @calcfunction
 def dict_to_structure(fragment_dict):
     """Generate a string of xyz coordinates for Gaussian input file
@@ -53,8 +72,10 @@ def dict_to_structure(fragment_dict):
     """
     inp_dict = fragment_dict.get_dict()
     symbols = inp_dict["atom_symbols"]
+    symbols = remove(symbols)
     coords = inp_dict["geom"]
     outstr = ""
+    outstr += f"{len(symbols)}\n\n"
     for i, symbol in enumerate(symbols):
         if i != len(symbols) - 1:
             outstr = (
@@ -79,7 +100,10 @@ def dict_to_structure(fragment_dict):
                 + "   "
                 + str(coords[i][2])
             )
-    return Str(outstr)
+    f = io.StringIO(outstr)
+    struct_data = StructureData(ase=ase.io.read(f, format="xyz"))
+    f.close()
+    return struct_data
 
 
 def calc_multiplicity(mol):
@@ -209,6 +233,18 @@ def get_substituent_input(smiles: str) -> dict:
     return out_dict
 
 
+@calcfunction
+def generate_structure_data(structure_Str):
+    """Take an input xyz string and convert it to StructureData"""
+    structure_str = structure_Str.value
+    num_atoms = len(structure_str.split("\n"))
+    xyz_string = f"{num_atoms}\n\n" + structure_str
+    f = io.StringIO(xyz_string)
+    struct_data = StructureData(ase=ase.io.read(f, format="xyz"))
+    f.close()
+    return struct_data
+
+
 @calcfunction
 def parameters_with_cm(parameters, smiles_dict):
     """Add charge and multiplicity keys to Gaussian Input"""
@@ -389,12 +425,16 @@ def update_parameters_with_cm(self):
             self.inputs.gaussian_parameters, self.ctx.smiles_geom
         )
 
+    def string_to_StructureData(self):
+        """Convert an xyz string of molecule geometry to StructureData"""
+        self.ctx.structure = generate_structure_data(self.ctx.smiles_geom["xyz"])
+
     def submit_gaussian(self):
         """Submits the gaussian calculation"""
         builder = GaussianCalculation.get_builder()
-        builder.structure_str = Str(self.ctx.smiles_geom["xyz"])
+
+        builder.structure = self.ctx.structure
         builder.parameters = self.ctx.gaussian_cm_params
-        builder.fragment_label = self.inputs.smiles
         builder.code = self.inputs.gaussian_code
         builder.metadata.options.resources = {
             "num_machines": 1,
@@ -404,8 +444,7 @@ def submit_gaussian(self):
             int(self.inputs.mem_mb.value * 1.25) * 1024
         )
         builder.metadata.options.max_wallclock_seconds = self.inputs.time_s.value
-        if "wfxgroup" in self.inputs:
-            builder.wfxgroup = self.inputs.wfxgroup
+
         if self.inputs.dry_run.value:
             return self.inputs
         node = self.submit(builder)
@@ -463,7 +502,7 @@ def define(cls, spec):
         spec.input("aim_group", valid_type=Str, required=False)
         spec.input("reor_group", valid_type=Str, required=False)
         spec.input("dry_run", valid_type=Bool, default=lambda: Bool(False))
-        spec.output("rotated_structure", valid_type=Str)
+        spec.output("rotated_structure", valid_type=StructureData)
         spec.outline(
             cls.aimall, cls.rotate, cls.dict_to_struct_reor, cls.result
         )  # ,cls.aimall)#, cls.aimall,cls.reorient,cls.aimall)
@@ -507,15 +546,15 @@ def rotate(self):
 
     def dict_to_struct_reor(self):
         """generate the gaussian input from rotated structure"""
-        struct_str = dict_to_structure(self.ctx.rot_struct_dict)
-        struct_str.store()
+        structure = dict_to_structure(self.ctx.rot_struct_dict)
+        structure.store()
         if "reor_group" in self.inputs:
             reor_struct_group = load_group(self.inputs.reor_group.value)
-            reor_struct_group.add_nodes(struct_str)
+            reor_struct_group.add_nodes(structure)
         if "frag_label" in self.inputs:
-            struct_extras = EntityExtras(struct_str)
+            struct_extras = EntityExtras(structure)
             struct_extras.set("smiles", self.inputs.frag_label.value)
-        self.ctx.rot_structure = struct_str
+        self.ctx.rot_structure = structure
 
     def result(self):
         """Parse results"""
@@ -532,7 +571,7 @@ def define(cls, spec):
         spec.input("g16_opt_params", valid_type=Dict, required=True)
         spec.input("g16_sp_params", valid_type=Dict, required=True)
         spec.input("aim_params", valid_type=AimqbParameters, required=True)
-        spec.input("structure_str", valid_type=Str, required=True)
+        spec.input("structure", valid_type=StructureData, required=True)
         spec.input("g16_code", valid_type=Code)
         spec.input(
             "frag_label",
@@ -551,21 +590,26 @@ def define(cls, spec):
         # spec.input("frag_label", valid_type=Str)
         # spec.output("rotated_structure", valid_type=Str)
         spec.output("parameter_dict", valid_type=Dict)
-        spec.outline(cls.g16_opt, cls.aim_reor, cls.g16_sp, cls.aim, cls.result)
+        spec.outline(
+            cls.g16_opt,
+            cls.classify_opt_wfx,
+            cls.aim_reor,
+            cls.g16_sp,
+            cls.classify_sp_wfx,
+            cls.aim,
+            cls.result,
+        )
 
     def g16_opt(self):
         """Submit the Gaussian optimization"""
         builder = GaussianCalculation.get_builder()
-        builder.structure_str = self.inputs.structure_str
+        builder.structure = self.inputs.structure
         builder.parameters = self.inputs.g16_opt_params
-        if "frag_label" in self.inputs:
-            builder.fragment_label = self.inputs.frag_label
         builder.code = self.inputs.g16_code
-        if "opt_wfx_group" in self.inputs:
-            builder.wfxgroup = self.inputs.opt_wfx_group
         builder.metadata.options.resources = {"num_machines": 1, "tot_num_mpiprocs": 4}
         builder.metadata.options.max_memory_kb = int(6400 * 1.25) * 1024
         builder.metadata.options.max_wallclock_seconds = 604800
+        builder.metadata.options.additional_retrieve_list = ["aiida.wfx"]
         if self.inputs.dry_run.value:
             return self.inputs
         process_node = self.submit(builder)
@@ -576,11 +620,30 @@ def g16_opt(self):
         # self.ctx.standard_wfx = process_node.get_outgoing().get_node_by_label("wfx")
         return ToContext(out_dict)
 
+    def classify_opt_wfx(self):
+        """Add the wavefunction file from the previous step to the correct group and set the extras"""
+        folder_data = self.ctx.opt.base.links.get_outgoing().get_node_by_label(
+            "retrieved"
+        )
+        # later scan input parameters for filename
+        wfx_file = SinglefileData(
+            io.BytesIO(folder_data.get_object_content("output.wfx").encode())
+        )
+        wfx_file.store()
+        self.ctx.opt_wfx = wfx_file
+
+        if "opt_wfx_group" in self.inputs:
+            opt_wf_group = load_group(self.inputs.opt_wfx_group)
+            opt_wf_group.add_nodes(wfx_file)
+        if "frag_label" in self.inputs:
+            struct_extras = EntityExtras(wfx_file)
+            struct_extras.set("smiles", self.inputs.frag_label.value)
+
     def aim_reor(self):
         """Submit the Aimqb calculation and reorientation"""
         builder = AIMAllReor.get_builder()
         builder.aim_params = self.inputs.aim_params
-        builder.file = self.ctx.opt.base.links.get_outgoing().get_node_by_label("wfx")
+        builder.file = self.ctx.opt_wfx
         builder.aim_code = self.inputs.aim_code
         builder.dry_run = self.inputs.dry_run
         if "frag_label" in self.inputs:
@@ -594,20 +657,17 @@ def aim_reor(self):
     def g16_sp(self):
         """Run Gaussian Single Point calculation"""
         builder = GaussianCalculation.get_builder()
-        builder.structure_str = (
+        builder.structure = (
             self.ctx.prereor_aim.base.links.get_outgoing().get_node_by_label(
                 "rotated_structure"
             )
         )
         builder.parameters = self.inputs.g16_sp_params
-        if "frag_label" in self.inputs:
-            builder.fragment_label = self.inputs.frag_label
         builder.code = self.inputs.g16_code
-        if "sp_wfx_group" in self.inputs:
-            builder.wfxgroup = self.inputs.sp_wfx_group
         builder.metadata.options.resources = {"num_machines": 1, "tot_num_mpiprocs": 4}
         builder.metadata.options.max_memory_kb = int(6400 * 1.25) * 1024
         builder.metadata.options.max_wallclock_seconds = 604800
+        builder.metadata.options.additional_retrieve_list = ["output.wfx"]
         if self.inputs.dry_run.value:
             return self.inputs
         process_node = self.submit(builder)
@@ -618,11 +678,30 @@ def g16_sp(self):
         # self.ctx.standard_wfx = process_node.get_outgoing().get_node_by_label("wfx")
         return ToContext(out_dict)
 
+    def classify_sp_wfx(self):
+        """Add the wavefunction file from the previous step to the correct group and set the extras"""
+        folder_data = self.ctx.sp.base.links.get_outgoing().get_node_by_label(
+            "retrieved"
+        )
+        # later scan input parameters for filename
+        wfx_file = SinglefileData(
+            io.BytesIO(folder_data.get_object_content("output.wfx").encode())
+        )
+        wfx_file.store()
+        self.ctx.sp_wfx = wfx_file
+
+        if "sp_wfx_group" in self.inputs:
+            sp_wf_group = load_group(self.inputs.sp_wfx_group)
+            sp_wf_group.add_nodes(wfx_file)
+        if "frag_label" in self.inputs:
+            struct_extras = EntityExtras(wfx_file)
+            struct_extras.set("smiles", self.inputs.frag_label.value)
+
     def aim(self):
         """Run Final AIM Calculation"""
         builder = AimqbCalculation.get_builder()
         builder.parameters = self.inputs.aim_params
-        builder.file = self.ctx.sp.base.links.get_outgoing().get_node_by_label("wfx")
+        builder.file = self.ctx.sp_wfx
         builder.code = self.inputs.aim_code
         # if "frag_label" in self.inputs:
         #     builder.frag_label = self.inputs.frag_label
@@ -631,7 +710,7 @@ def aim(self):
         num_atoms = len(
             self.ctx.prereor_aim.base.links.get_outgoing()
             .get_node_by_label("rotated_structure")
-            .value.split("\n")
+            .sites
         )
         #  generalize for substrates other than H
         builder.group_atoms = List([x + 1 for x in range(0, num_atoms) if x != 1])
diff --git a/tests/calculations/test_gaussianwfxcalculation.py b/tests/calculations/test_gaussianwfxcalculation.py
deleted file mode 100644
index 9d766ca..0000000
--- a/tests/calculations/test_gaussianwfxcalculation.py
+++ /dev/null
@@ -1,148 +0,0 @@
-"""tests for AimqbCalculation"""
-
-
-from aiida.common import datastructures
-from aiida.engine import ExitCode
-from aiida.orm import Dict, Str, StructureData
-
-
-def test_gaussianwfx_default(fixture_sandbox, generate_calc_job, fixture_code):
-    """Tests that a GaussianWFXCalculation can be instantiated"""
-    entry_point_name = "aimall.gaussianwfx"
-    g16_sp_params = {
-        "functional": "PBE1PBE",
-        "basis_set": "6-31g",
-        "charge": 0,
-        "multiplicity": 2,
-        "link0_parameters": {
-            "%chk": "aiida.chk",
-            "%mem": "1024MB",
-            "%nprocshared": 4,
-        },
-        "route_parameters": {
-            "scf": {
-                "maxcycle": 128,
-                "cdiis": None,
-            },
-            "nosymm": None,
-            "output": "wfx",
-            "opt": "tight",
-        },
-        "input_parameters": {"output.wfx": None},  # appended at the end of the input
-    }
-    inputs = {
-        "fragment_label": Str("H"),
-        "code": fixture_code("gaussianwfx"),
-        "parameters": Dict(g16_sp_params),
-        "structure_str": Str("H 0.0 0.0 0.0"),
-        "wfxgroup": Str("test"),
-        "metadata": {
-            "options": {
-                "resources": {"num_machines": 1, "tot_num_mpiprocs": 1},
-                "max_memory_kb": int(3200 * 1.25) * 1024,
-                "max_wallclock_seconds": 604800,
-            }
-        },
-    }
-
-    calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
-    assert isinstance(calc_info, datastructures.CalcInfo)
-    assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo)
-
-
-def test_gaussianwfx_not_both_structure_and_structurestr(
-    fixture_sandbox, generate_calc_job, fixture_code
-):
-    """Tests that a GaussianWFXCalculation can be instantiated"""
-    entry_point_name = "aimall.gaussianwfx"
-    unit_cell = [[3.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 3.0]]
-
-    structure = StructureData(cell=unit_cell)
-    g16_sp_params = {
-        "functional": "PBE1PBE",
-        "basis_set": "6-31g",
-        "charge": 0,
-        "multiplicity": 2,
-        "link0_parameters": {
-            "%chk": "aiida.chk",
-            "%mem": "1024MB",
-            "%nprocshared": 4,
-        },
-        "route_parameters": {
-            "scf": {
-                "maxcycle": 128,
-                "cdiis": None,
-            },
-            "nosymm": None,
-            "output": "wfx",
-            "opt": "tight",
-        },
-        "input_parameters": {"output.wfx": None},  # appended at the end of the input
-    }
-    inputs = {
-        "fragment_label": Str("H"),
-        "code": fixture_code("gaussianwfx"),
-        "parameters": Dict(g16_sp_params),
-        "structure_str": Str("H 0.0 0.0 0.0"),
-        "structure": structure,
-        "wfxgroup": Str("test"),
-        "metadata": {
-            "options": {
-                "resources": {"num_machines": 1, "tot_num_mpiprocs": 1},
-                "max_memory_kb": int(3200 * 1.25) * 1024,
-                "max_wallclock_seconds": 604800,
-            }
-        },
-    }
-
-    calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
-    assert isinstance(calc_info, ExitCode)
-    assert calc_info.status == 410
-
-
-def test_gaussianwfx_structureinput(fixture_sandbox, generate_calc_job, fixture_code):
-    """Tests that a GaussianWFXCalculation can be instantiated"""
-    entry_point_name = "aimall.gaussianwfx"
-    unit_cell = [[3.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 3.0]]
-
-    structure = StructureData(cell=unit_cell)
-    structure.append_atom(position=(0.0, 0.0, 0.0), symbols="Li")
-    g16_sp_params = {
-        "functional": "PBE1PBE",
-        "basis_set": "6-31g",
-        "charge": 0,
-        "multiplicity": 2,
-        "link0_parameters": {
-            "%chk": "aiida.chk",
-            "%mem": "1024MB",
-            "%nprocshared": 4,
-        },
-        "route_parameters": {
-            "scf": {
-                "maxcycle": 128,
-                "cdiis": None,
-            },
-            "nosymm": None,
-            "output": "wfx",
-            "opt": "tight",
-        },
-        "input_parameters": {"output.wfx": None},  # appended at the end of the input
-    }
-    inputs = {
-        "fragment_label": Str("H"),
-        "code": fixture_code("gaussianwfx"),
-        "parameters": Dict(g16_sp_params),
-        "structure": structure,
-        "wfxgroup": Str("test"),
-        "metadata": {
-            "options": {
-                "resources": {"num_machines": 1, "tot_num_mpiprocs": 1},
-                "max_memory_kb": int(3200 * 1.25) * 1024,
-                "max_wallclock_seconds": 604800,
-            }
-        },
-    }
-
-    calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
-    assert isinstance(calc_info, datastructures.CalcInfo)
-    assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo)
diff --git a/tests/conftest.py b/tests/conftest.py
index 83a8bbe..fc35457 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -7,9 +7,19 @@
 import shutil
 from collections.abc import Mapping
 
+import ase.io
 import pytest
 from aiida.common import AttributeDict
-from aiida.orm import Bool, Dict, FolderData, Int, List, SinglefileData, Str
+from aiida.orm import (
+    Bool,
+    Dict,
+    FolderData,
+    Int,
+    List,
+    SinglefileData,
+    Str,
+    StructureData,
+)
 from aiida_shell import ShellCode
 
 from aiida_aimall.data import AimqbParameters
@@ -461,10 +471,13 @@ def _generate_g16_inputs(fixture_code):
                 "input_parameters": {"output.wfx": None},
             }
         )
+        f = io.StringIO(
+            "5\n\n C -0.1 2.0 -0.02\nH 0.3 1.0 -0.02\nH 0.3 2.5 0.8\nH 0.3 2.5 -0.9\nH -1.2 2.0 -0.02"
+        )
+        struct_data = StructureData(ase=ase.io.read(f, format="xyz"))
+        f.close()
         inputs = {
-            "structure_str": Str(
-                " C -0.1 2.0 -0.02\nH 0.3 1.0 -0.02\nH 0.3 2.5 0.8\nH 0.3 2.5 -0.9\nH -1.2 2.0 -0.02"
-            ),
+            "structure": struct_data,
             "parameters": gaussian_input,
             "code": fixture_code("gaussian"),
             "wfxgroup": Str("testsmi"),
@@ -518,7 +531,7 @@ def _generate_workchain_smitog16(
                 "smiles": Str("*C"),
                 "gaussian_parameters": gaussian_input,
                 "gaussian_code": fixture_code("gaussian"),
-                "wfxgroup": Str("testsmi"),
+                # "wfxgroup": Str("testsmi"),
                 "nprocs": Int(4),
                 "mem_mb": Int(3200),
                 "time_s": Int(3600),
@@ -607,20 +620,23 @@ def _generate_workchain_subparam(
                     "input_parameters": {"output.wfx": None},
                 }
             )
+            f = io.StringIO(
+                "5\n\n C -0.1 2.0 -0.02\nH 0.3 1.0 -0.02\nH 0.3 2.5 0.8\nH 0.3 2.5 -0.9\nH -1.2 2.0 -0.02"
+            )
+            struct_data = StructureData(ase=ase.io.read(f, format="xyz"))
+            f.close()
             aiminputs = AimqbParameters({"naat": 2, "nproc": 2, "atlaprhocps": True})
             inputs = {
                 "g16_opt_params": gaussian_opt_input,
                 "g16_sp_params": gaussian_sp_input,
                 "aim_params": aiminputs,
-                "structure_str": Str(
-                    " C -0.1 2.0 -0.02\nH 0.3 1.0 -0.02\nH 0.3 2.5 0.8\nH 0.3 2.5 -0.9\nH -1.2 2.0 -0.02"
-                ),
+                "structure": struct_data,
                 "g16_code": fixture_code("gaussian"),
                 "frag_label": Str("*C"),
-                "opt_wfx_group": Str("group1"),
-                "sp_wfx_group": Str("group2"),
-                "gaussian_opt_group": Str("group3"),
-                "gaussian_sp_group": Str("group4"),
+                # "opt_wfx_group": Str("group1"),
+                # "sp_wfx_group": Str("group2"),
+                # "gaussian_opt_group": Str("group3"),
+                # "gaussian_sp_group": Str("group4"),
                 "aim_code": fixture_code("aimall"),
                 "dry_run": Bool(True),
             }
diff --git a/tests/controllers/test_gaussiansubmissioncontroller.py b/tests/controllers/test_gaussiansubmissioncontroller.py
index c543101..e06db79 100644
--- a/tests/controllers/test_gaussiansubmissioncontroller.py
+++ b/tests/controllers/test_gaussiansubmissioncontroller.py
@@ -1,7 +1,10 @@
 """Tests for aiida_aimall.controllers"""
+import io
+
+import ase.io
 import pytest
 from aiida.common.exceptions import NotExistent
-from aiida.orm import Group, Str
+from aiida.orm import Group, StructureData
 
 # pylint:disable=no-name-in-module
 from aiida_aimall.controllers import GaussianSubmissionController
@@ -40,17 +43,16 @@ def test_gaussiansubmission_controller(fixture_code):
         wfxgroup="test",
     )
     assert con.get_extra_unique_keys() == ("smiles",)
-    struct = Str("C 0.0 0.0 0.0\nH -0.5,0.0,0.0\nC 0.5 0.0 0.0\n H 1.0, 0.0,0.0")
+    f = io.StringIO("4\n\nC 0.0 0.0 0.0\nH -0.5 0.0 0.0\nC 0.5 0.0 0.0\n H 1.0 0.0 0.0")
+    struct = StructureData(ase=ase.io.read(f, format="xyz"))
+    f.close()
     struct.store()
     struct.base.extras.set("smiles", "unique")
     gr.add_nodes(struct)
     ins, wf = con.get_inputs_and_processclass_from_extras(extras_values=["unique"])
     assert isinstance(ins, dict)
-    assert "fragment_label" in ins
-    assert "wfxgroup" in ins
     assert "code" in ins
     assert "parameters" in ins
-    assert "structure_str" in ins
+    assert "structure" in ins
     assert "metadata" in ins
-    assert "wfxgroup" in ins
-    assert wf.get_name() == "GaussianWFXCalculation"
+    assert wf.get_name() == "GaussianCalculation"
diff --git a/tests/parsers/test_aimqbbaseparser.py b/tests/parsers/test_aimqbbaseparser.py
index 2d9cd5f..f58901a 100644
--- a/tests/parsers/test_aimqbbaseparser.py
+++ b/tests/parsers/test_aimqbbaseparser.py
@@ -82,7 +82,7 @@ def test_gaussiannode_returns_error(  # pylint:disable=too-many-arguments
     generate_aimqb_inputs,
 ):
     """Test that a Gaussian node returns error on parser"""
-    entry_point_calc_job = "aimall.gaussianwfx"
+    entry_point_calc_job = "gaussian"
     entry_point_parser = "aimall.base"
     name = "default"
     node = generate_calc_job_node(
diff --git a/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.chk b/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.chk
new file mode 100644
index 0000000..f0f4255
Binary files /dev/null and b/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.chk differ
diff --git a/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.gjf b/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.gjf
new file mode 100644
index 0000000..2fb4d05
--- /dev/null
+++ b/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.gjf
@@ -0,0 +1,15 @@
+%chk=aiida.chk
+# opt freq hf/3-21g output=wfx
+
+Title Card Required
+
+0 1
+ C                 -0.10355030    2.04124515   -0.02672136
+ H                  0.25310413    1.03243515   -0.02672136
+ H                  0.25312254    2.54564334    0.84693014
+ H                  0.25312254    2.54564334   -0.90037287
+ H                 -1.17355030    2.04125834   -0.02672136
+
+aiida.wfx
+
+aiida.wfx
diff --git a/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.log b/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.log
new file mode 100644
index 0000000..49c5fc3
--- /dev/null
+++ b/tests/workchains/fixtures/aimall.gaussianwfx/default/aiida.log
@@ -0,0 +1,1405 @@
+ Entering Gaussian System, Link 0=/Users/chemlab/Desktop/g16/g16
+ Input=/Users/chemlab/Desktop/junkCalculations/aiida.gjf
+ Output=/Users/chemlab/Desktop/junkCalculations/aiida.log
+ Initial command:
+ /Users/chemlab/Desktop/g16/l1.exe "/Users/chemlab/GaussianScratch/Gau-52069.inp" -scrdir="/Users/chemlab/GaussianScratch/"
+ Entering Link 1 = /Users/chemlab/Desktop/g16/l1.exe PID=     52070.
+
+ Copyright (c) 1988-2021, Gaussian, Inc.  All Rights Reserved.
+
+ This is part of the Gaussian(R) 16 program.  It is based on
+ the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+
+ The following legend is applicable only to US Government
+ contracts under FAR:
+
+                    RESTRICTED RIGHTS LEGEND
+
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+
+
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+
+
+ Cite this work as:
+ Gaussian 16, Revision C.02,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
+ G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
+ J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
+ J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
+ F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
+ T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
+ G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
+ J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
+ T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
+ F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
+ V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
+ K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
+ J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
+ J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
+ J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
+
+ *********************************************
+ Gaussian 16:  M1-G16RevC.02  7-Dec-2021
+                  16-Jul-2024
+ *********************************************
+ %chk=aiida.chk
+ ------------------------------
+ # opt freq hf/3-21g output=wfx
+ ------------------------------
+ 1/18=20,19=15,38=1/1,3;
+ 2/9=110,12=2,17=6,18=5,40=1/2;
+ 3/5=5,11=9,25=1,30=1,71=1/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(2);
+ 2/9=110/2;
+ 99/6=200/99;
+ 2/9=110/2;
+ 3/5=5,11=9,25=1,30=1,71=1/1,2,3;
+ 4/5=5,16=3,69=1/1;
+ 5/5=2,38=5/2;
+ 7//1,2,3,16;
+ 1/18=20,19=15/3(-5);
+ 2/9=110/2;
+ 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
+ 99/6=200,9=1/99;
+ -------------------
+ Title Card Required
+ -------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ C                    -0.10355   2.04125  -0.02672
+ H                     0.2531    1.03244  -0.02672
+ H                     0.25312   2.54564   0.84693
+ H                     0.25312   2.54564  -0.90037
+ H                    -1.17355   2.04126  -0.02672
+
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+                           ----------------------------
+                           !    Initial Parameters    !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.07           estimate D2E/DX2                !
+ ! R2    R(1,3)                  1.07           estimate D2E/DX2                !
+ ! R3    R(1,4)                  1.07           estimate D2E/DX2                !
+ ! R4    R(1,5)                  1.07           estimate D2E/DX2                !
+ ! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
+ ! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
+ ! A3    A(2,1,5)              109.4712         estimate D2E/DX2                !
+ ! A4    A(3,1,4)              109.4713         estimate D2E/DX2                !
+ ! A5    A(3,1,5)              109.4712         estimate D2E/DX2                !
+ ! A6    A(4,1,5)              109.4712         estimate D2E/DX2                !
+ ! D1    D(2,1,4,3)           -120.0            estimate D2E/DX2                !
+ ! D2    D(2,1,5,3)            120.0            estimate D2E/DX2                !
+ ! D3    D(2,1,5,4)           -120.0            estimate D2E/DX2                !
+ ! D4    D(3,1,5,4)            120.0            estimate D2E/DX2                !
+ --------------------------------------------------------------------------------
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of steps in this run=     24 maximum allowed number of steps=    100.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.103550    2.041245   -0.026721
+      2          1           0        0.253104    1.032435   -0.026721
+      3          1           0        0.253123    2.545643    0.846930
+      4          1           0        0.253123    2.545643   -0.900373
+      5          1           0       -1.173550    2.041258   -0.026721
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  H    1.070000   0.000000
+     3  H    1.070000   1.747302   0.000000
+     4  H    1.070000   1.747302   1.747303   0.000000
+     5  H    1.070000   1.747303   1.747303   1.747303   0.000000
+ Stoichiometry    CH4
+ Framework group  T[O(C),4C3(H)]
+ Deg. of freedom     1
+ Full point group                 T       NOp  12
+ Largest Abelian subgroup         D2      NOp   4
+ Largest concise Abelian subgroup D2      NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000   -0.000000    0.000000
+      2          1           0        0.617765    0.617765    0.617765
+      3          1           0       -0.617765   -0.617765    0.617765
+      4          1           0       -0.617765    0.617765   -0.617765
+      5          1           0        0.617765   -0.617765   -0.617765
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):         164.2463796         164.2463796         164.2463796
+ Standard basis: 3-21G (6D, 7F)
+ There are     5 symmetry adapted cartesian basis functions of A   symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B1  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B2  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B3  symmetry.
+ There are     5 symmetry adapted basis functions of A   symmetry.
+ There are     4 symmetry adapted basis functions of B1  symmetry.
+ There are     4 symmetry adapted basis functions of B2  symmetry.
+ There are     4 symmetry adapted basis functions of B3  symmetry.
+    17 basis functions,    27 primitive gaussians,    17 cartesian basis functions
+     5 alpha electrons        5 beta electrons
+       nuclear repulsion energy        13.6865185999 Hartrees.
+ NAtoms=    5 NActive=    5 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 1 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    17 RedAO= T EigKep=  3.16D-02  NBF=     5     4     4     4
+ NBsUse=    17 1.00D-06 EigRej= -1.00D+00 NBFU=     5     4     4     4
+ ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+       Occupied  (A) (A) (T) (T) (T)
+       Virtual   (A) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A)
+ The electronic state of the initial guess is 1-A.
+ Keep R1 ints in memory in symmetry-blocked form, NReq=817492.
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(RHF) =  -39.9764058482     A.U. after    8 cycles
+            NFock=  8  Conv=0.25D-09     -V/T= 2.0003
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A) (A) (T) (T) (T)
+       Virtual   (A) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A)
+ The electronic state is 1-A.
+ Alpha  occ. eigenvalues --  -11.13826  -0.95125  -0.54830  -0.54830  -0.54830
+ Alpha virt. eigenvalues --    0.30001   0.35670   0.35670   0.35670   0.91538
+ Alpha virt. eigenvalues --    0.91538   0.91538   1.35396   1.37170   1.37170
+ Alpha virt. eigenvalues --    1.37170   1.96130
+          Condensed to atoms (all electrons):
+               1          2          3          4          5
+     1  C    5.313108   0.372312   0.372312   0.372312   0.372312
+     2  H    0.372312   0.505758  -0.026219  -0.026219  -0.026219
+     3  H    0.372312  -0.026219   0.505758  -0.026219  -0.026219
+     4  H    0.372312  -0.026219  -0.026219   0.505758  -0.026219
+     5  H    0.372312  -0.026219  -0.026219  -0.026219   0.505758
+ Mulliken charges:
+               1
+     1  C   -0.802355
+     2  H    0.200589
+     3  H    0.200589
+     4  H    0.200589
+     5  H    0.200589
+ Sum of Mulliken charges =  -0.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+               1
+     1  C   -0.000000
+ Electronic spatial extent (au):  <R**2>=             34.9949
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -8.3575   YY=             -8.3575   ZZ=             -8.3575
+   XY=              0.0000   XZ=              0.0000   YZ=             -0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=              0.0000   ZZ=             -0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=             -0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=             -0.0000
+  XXY=             -0.0000  XXZ=              0.0000  XZZ=             -0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.6836
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -15.0377 YYYY=            -15.0377 ZZZZ=            -15.0377 XXXY=             -0.0000
+ XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -4.5929 XXZZ=             -4.5929 YYZZ=             -4.5929
+ XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.0000
+ N-N= 1.368651859988D+01 E-N=-1.198200652354D+02  KE= 3.996302504387D+01
+ Symmetry A    KE= 3.424875328667D+01
+ Symmetry B1   KE= 1.904757252399D+00
+ Symmetry B2   KE= 1.904757252399D+00
+ Symmetry B3   KE= 1.904757252399D+00
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000000000    0.000000000   -0.000000000
+      2        1           0.003263589   -0.009231179   -0.000000008
+      3        1           0.003263763    0.004615526    0.007994401
+      4        1           0.003263750    0.004615535   -0.007994401
+      5        1          -0.009791102    0.000000119    0.000000008
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.009791102 RMS     0.005056103
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.009791102 RMS     0.005233564
+ Search for a local minimum.
+ Step number   1 out of a maximum of   24
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- RFO/linear search
+ Second derivative matrix not updated -- first step.
+ The second derivative matrix:
+                          R1        R2        R3        R4        A1
+           R1           0.37230
+           R2           0.00000   0.37230
+           R3           0.00000   0.00000   0.37230
+           R4           0.00000   0.00000   0.00000   0.37230
+           A1           0.00000   0.00000   0.00000   0.00000   0.16000
+           A2           0.00000   0.00000   0.00000   0.00000   0.00000
+           A3           0.00000   0.00000   0.00000   0.00000   0.00000
+           A4           0.00000   0.00000   0.00000   0.00000   0.00000
+           A5           0.00000   0.00000   0.00000   0.00000   0.00000
+           A6           0.00000   0.00000   0.00000   0.00000   0.00000
+           D1           0.00000   0.00000   0.00000   0.00000   0.00000
+           D2           0.00000   0.00000   0.00000   0.00000   0.00000
+           D3           0.00000   0.00000   0.00000   0.00000   0.00000
+           D4           0.00000   0.00000   0.00000   0.00000   0.00000
+                          A2        A3        A4        A5        A6
+           A2           0.16000
+           A3           0.00000   0.16000
+           A4           0.00000   0.00000   0.16000
+           A5           0.00000   0.00000   0.00000   0.16000
+           A6           0.00000   0.00000   0.00000   0.00000   0.16000
+           D1           0.00000   0.00000   0.00000   0.00000   0.00000
+           D2           0.00000   0.00000   0.00000   0.00000   0.00000
+           D3           0.00000   0.00000   0.00000   0.00000   0.00000
+           D4           0.00000   0.00000   0.00000   0.00000   0.00000
+                          D1        D2        D3        D4
+           D1           0.00499
+           D2           0.00000   0.00499
+           D3           0.00000   0.00000   0.00499
+           D4           0.00000   0.00000   0.00000   0.00499
+ ITU=  0
+     Eigenvalues ---    0.05269   0.05891   0.08766   0.16000   0.16000
+     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230
+ RFO step:  Lambda=-1.02713849D-03 EMin= 5.26881011D-02
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.01401867 RMS(Int)=  0.00000000
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 1.56D-14 for atom     5.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.02201   0.00979   0.00000   0.02623   0.02623   2.04823
+    R2        2.02201   0.00979   0.00000   0.02623   0.02623   2.04823
+    R3        2.02201   0.00979   0.00000   0.02623   0.02623   2.04823
+    R4        2.02201   0.00979   0.00000   0.02623   0.02623   2.04823
+    A1        1.91063  -0.00000   0.00000  -0.00000   0.00000   1.91063
+    A2        1.91063  -0.00000   0.00000  -0.00000   0.00000   1.91063
+    A3        1.91063   0.00000   0.00000   0.00000   0.00000   1.91063
+    A4        1.91063  -0.00000   0.00000  -0.00000  -0.00000   1.91063
+    A5        1.91063   0.00000   0.00000   0.00000   0.00000   1.91063
+    A6        1.91063  -0.00000   0.00000   0.00000   0.00000   1.91063
+    D1       -2.09440   0.00000   0.00000   0.00000  -0.00000  -2.09440
+    D2        2.09440  -0.00000   0.00000  -0.00000   0.00000   2.09440
+    D3       -2.09440   0.00000   0.00000   0.00000  -0.00000  -2.09440
+    D4        2.09440   0.00000   0.00000   0.00000  -0.00000   2.09440
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.009791     0.000450     NO
+ RMS     Force            0.005234     0.000300     NO
+ Maximum Displacement     0.026227     0.001800     NO
+ RMS     Displacement     0.014019     0.001200     NO
+ Predicted change in Energy=-5.149861D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.103550    2.041245   -0.026721
+      2          1           0        0.257730    1.019350   -0.026722
+      3          1           0        0.257749    2.552185    0.858262
+      4          1           0        0.257748    2.552186   -0.911704
+      5          1           0       -1.187429    2.041258   -0.026720
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  H    1.083878   0.000000
+     3  H    1.083878   1.769966   0.000000
+     4  H    1.083878   1.769966   1.769966   0.000000
+     5  H    1.083878   1.769966   1.769966   1.769966   0.000000
+ Stoichiometry    CH4
+ Framework group  TD[O(C),4C3(H)]
+ Deg. of freedom     1
+ Full point group                 TD      NOp  24
+ Omega: Change in point group or standard orientation.
+
+ Old FWG=T    [O(C1),4C3(H1)]
+ New FWG=TD   [O(C1),4C3(H1)]
+ Largest Abelian subgroup         D2      NOp   4
+ Largest concise Abelian subgroup D2      NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          1           0        0.625778    0.625778    0.625778
+      3          1           0       -0.625778   -0.625778    0.625778
+      4          1           0       -0.625778    0.625778   -0.625778
+      5          1           0        0.625778   -0.625778   -0.625778
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):         160.0671358         160.0671358         160.0671358
+ Standard basis: 3-21G (6D, 7F)
+ There are     5 symmetry adapted cartesian basis functions of A   symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B1  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B2  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B3  symmetry.
+ There are     5 symmetry adapted basis functions of A   symmetry.
+ There are     4 symmetry adapted basis functions of B1  symmetry.
+ There are     4 symmetry adapted basis functions of B2  symmetry.
+ There are     4 symmetry adapted basis functions of B3  symmetry.
+    17 basis functions,    27 primitive gaussians,    17 cartesian basis functions
+     5 alpha electrons        5 beta electrons
+       nuclear repulsion energy        13.5112701092 Hartrees.
+ NAtoms=    5 NActive=    5 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 1 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    17 RedAO= T EigKep=  3.31D-02  NBF=     5     4     4     4
+ NBsUse=    17 1.00D-06 EigRej= -1.00D+00 NBFU=     5     4     4     4
+ Initial guess from the checkpoint file:  "aiida.chk"
+ B after Tr=    -0.000000   -0.000000   -0.000000
+         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+       Occupied  (A1) (A1) (T2) (T2) (T2)
+       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
+                 (T2) (A1)
+ ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Keep R1 ints in memory in symmetry-blocked form, NReq=817624.
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(RHF) =  -39.9768749251     A.U. after    7 cycles
+            NFock=  7  Conv=0.75D-08     -V/T= 2.0024
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000000000    0.000000000    0.000000000
+      2        1          -0.000237680    0.000672287    0.000000001
+      3        1          -0.000237693   -0.000336139   -0.000582215
+      4        1          -0.000237692   -0.000336140    0.000582215
+      5        1           0.000713065   -0.000000009   -0.000000001
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000713065 RMS     0.000368225
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000713065 RMS     0.000381149
+ Search for a local minimum.
+ Step number   2 out of a maximum of   24
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Update second derivatives using D2CorX and points    1    2
+ DE= -4.69D-04 DEPred=-5.15D-04 R= 9.11D-01
+ TightC=F SS=  1.41D+00  RLast= 5.25D-02 DXNew= 5.0454D-01 1.5736D-01
+ Trust test= 9.11D-01 RLast= 5.25D-02 DXMaxT set to 3.00D-01
+ The second derivative matrix:
+                          R1        R2        R3        R4        A1
+           R1           0.37936
+           R2           0.00705   0.37936
+           R3           0.00705   0.00705   0.37936
+           R4           0.00705   0.00705   0.00705   0.37936
+           A1           0.00000   0.00000   0.00000   0.00000   0.16000
+           A2          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
+           A3           0.00000   0.00000   0.00000   0.00000   0.00000
+           A4          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
+           A5          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
+           A6           0.00000   0.00000   0.00000   0.00000   0.00000
+           D1           0.00000   0.00000   0.00000   0.00000   0.00000
+           D2           0.00000   0.00000   0.00000   0.00000   0.00000
+           D3           0.00000   0.00000   0.00000   0.00000   0.00000
+           D4           0.00000   0.00000   0.00000   0.00000   0.00000
+                          A2        A3        A4        A5        A6
+           A2           0.16000
+           A3          -0.00000   0.16000
+           A4           0.00000  -0.00000   0.16000
+           A5           0.00000  -0.00000   0.00000   0.16000
+           A6          -0.00000   0.00000  -0.00000  -0.00000   0.16000
+           D1          -0.00000   0.00000  -0.00000  -0.00000   0.00000
+           D2          -0.00000   0.00000  -0.00000  -0.00000   0.00000
+           D3          -0.00000   0.00000  -0.00000  -0.00000   0.00000
+           D4          -0.00000   0.00000  -0.00000  -0.00000   0.00000
+                          D1        D2        D3        D4
+           D1           0.00499
+           D2           0.00000   0.00499
+           D3           0.00000   0.00000   0.00499
+           D4           0.00000   0.00000   0.00000   0.00499
+ ITU=  1  0
+ Use linear search instead of GDIIS.
+     Eigenvalues ---    0.05269   0.05891   0.08766   0.16000   0.16000
+     Eigenvalues ---    0.37230   0.37230   0.37230   0.40052
+ RFO step:  Lambda= 0.00000000D+00 EMin= 5.26881011D-02
+ Quartic linear search produced a step of -0.07040.
+ Iteration  1 RMS(Cart)=  0.00098688 RMS(Int)=  0.00000000
+ Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.26D-14 for atom     3.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.04823  -0.00071  -0.00185  -0.00000  -0.00185   2.04639
+    R2        2.04823  -0.00071  -0.00185  -0.00000  -0.00185   2.04639
+    R3        2.04823  -0.00071  -0.00185  -0.00000  -0.00185   2.04639
+    R4        2.04823  -0.00071  -0.00185   0.00000  -0.00185   2.04639
+    A1        1.91063  -0.00000  -0.00000  -0.00000   0.00000   1.91063
+    A2        1.91063   0.00000   0.00000   0.00000   0.00000   1.91063
+    A3        1.91063   0.00000  -0.00000   0.00000   0.00000   1.91063
+    A4        1.91063   0.00000  -0.00000   0.00000   0.00000   1.91063
+    A5        1.91063   0.00000   0.00000   0.00000  -0.00000   1.91063
+    A6        1.91063  -0.00000  -0.00000  -0.00000   0.00000   1.91063
+    D1       -2.09440   0.00000   0.00000   0.00000   0.00000  -2.09440
+    D2        2.09440  -0.00000  -0.00000  -0.00000  -0.00000   2.09440
+    D3       -2.09440  -0.00000  -0.00000  -0.00000  -0.00000  -2.09440
+    D4        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000713     0.000450     NO
+ RMS     Force            0.000381     0.000300     NO
+ Maximum Displacement     0.001846     0.001800     NO
+ RMS     Displacement     0.000987     0.001200     YES
+ Predicted change in Energy=-2.535547D-06
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.103550    2.041245   -0.026721
+      2          1           0        0.257404    1.020271   -0.026722
+      3          1           0        0.257424    2.551725    0.857464
+      4          1           0        0.257422    2.551726   -0.910907
+      5          1           0       -1.186452    2.041258   -0.026720
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  H    1.082901   0.000000
+     3  H    1.082901   1.768371   0.000000
+     4  H    1.082901   1.768371   1.768371   0.000000
+     5  H    1.082901   1.768371   1.768371   1.768371   0.000000
+ Stoichiometry    CH4
+ Framework group  TD[O(C),4C3(H)]
+ Deg. of freedom     1
+ Full point group                 TD      NOp  24
+ Largest Abelian subgroup         D2      NOp   4
+ Largest concise Abelian subgroup D2      NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          1           0        0.625213    0.625213    0.625213
+      3          1           0       -0.625213   -0.625213    0.625213
+      4          1           0       -0.625213    0.625213   -0.625213
+      5          1           0        0.625213   -0.625213   -0.625213
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):         160.3560971         160.3560971         160.3560971
+ Standard basis: 3-21G (6D, 7F)
+ There are     5 symmetry adapted cartesian basis functions of A   symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B1  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B2  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B3  symmetry.
+ There are     5 symmetry adapted basis functions of A   symmetry.
+ There are     4 symmetry adapted basis functions of B1  symmetry.
+ There are     4 symmetry adapted basis functions of B2  symmetry.
+ There are     4 symmetry adapted basis functions of B3  symmetry.
+    17 basis functions,    27 primitive gaussians,    17 cartesian basis functions
+     5 alpha electrons        5 beta electrons
+       nuclear repulsion energy        13.5234602235 Hartrees.
+ NAtoms=    5 NActive=    5 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 1 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    17 RedAO= T EigKep=  3.30D-02  NBF=     5     4     4     4
+ NBsUse=    17 1.00D-06 EigRej= -1.00D+00 NBFU=     5     4     4     4
+ Initial guess from the checkpoint file:  "aiida.chk"
+ B after Tr=    -0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000    0.000000   -0.000000 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+       Occupied  (A1) (A1) (T2) (T2) (T2)
+       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
+                 (T2) (A1)
+ Keep R1 ints in memory in symmetry-blocked form, NReq=817624.
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(RHF) =  -39.9768775602     A.U. after    6 cycles
+            NFock=  6  Conv=0.32D-08     -V/T= 2.0022
+ Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6           0.000000000    0.000000000   -0.000000000
+      2        1           0.000000032   -0.000000092   -0.000000000
+      3        1           0.000000032    0.000000046    0.000000079
+      4        1           0.000000032    0.000000046   -0.000000079
+      5        1          -0.000000097    0.000000000    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000000097 RMS     0.000000050
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Using GEDIIS/GDIIS optimizer.
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+ Internal  Forces:  Max     0.000000097 RMS     0.000000052
+ Search for a local minimum.
+ Step number   3 out of a maximum of   24
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Mixed Optimization -- En-DIIS/RFO-DIIS
+ Swapping is turned off.
+ Update second derivatives using D2CorX and points    1    2    3
+ DE= -2.64D-06 DEPred=-2.54D-06 R= 1.04D+00
+ TightC=F SS=  1.41D+00  RLast= 3.69D-03 DXNew= 5.0454D-01 1.1078D-02
+ Trust test= 1.04D+00 RLast= 3.69D-03 DXMaxT set to 3.00D-01
+ The second derivative matrix:
+                          R1        R2        R3        R4        A1
+           R1           0.37579
+           R2           0.00349   0.37579
+           R3           0.00349   0.00349   0.37579
+           R4           0.00349   0.00349   0.00349   0.37579
+           A1           0.00000   0.00000   0.00000   0.00000   0.16000
+           A2          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
+           A3           0.00000   0.00000   0.00000   0.00000   0.00000
+           A4           0.00000   0.00000   0.00000   0.00000   0.00000
+           A5          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
+           A6           0.00000   0.00000   0.00000   0.00000   0.00000
+           D1          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
+           D2           0.00000   0.00000   0.00000   0.00000   0.00000
+           D3           0.00000   0.00000   0.00000   0.00000   0.00000
+           D4           0.00000   0.00000   0.00000   0.00000   0.00000
+                          A2        A3        A4        A5        A6
+           A2           0.16000
+           A3          -0.00000   0.16000
+           A4          -0.00000   0.00000   0.16000
+           A5           0.00000  -0.00000  -0.00000   0.16000
+           A6          -0.00000   0.00000   0.00000  -0.00000   0.16000
+           D1           0.00000  -0.00000  -0.00000   0.00000  -0.00000
+           D2          -0.00000   0.00000   0.00000  -0.00000   0.00000
+           D3          -0.00000   0.00000   0.00000  -0.00000   0.00000
+           D4          -0.00000   0.00000   0.00000  -0.00000   0.00000
+                          D1        D2        D3        D4
+           D1           0.00499
+           D2          -0.00000   0.00499
+           D3          -0.00000   0.00000   0.00499
+           D4          -0.00000   0.00000   0.00000   0.00499
+ ITU=  1  1  0
+     Eigenvalues ---    0.05269   0.05891   0.08766   0.16000   0.16000
+     Eigenvalues ---    0.37230   0.37230   0.37230   0.38627
+ En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     3    2
+ RFO step:  Lambda= 0.00000000D+00.
+ DidBck=F Rises=F RFO-DIIS coefs:    0.99986    0.00014
+ Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 1.86D-14 for atom     3.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.04639   0.00000   0.00000  -0.00000   0.00000   2.04639
+    R2        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    R3        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    R4        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    A1        1.91063  -0.00000  -0.00000  -0.00000   0.00000   1.91063
+    A2        1.91063  -0.00000  -0.00000  -0.00000   0.00000   1.91063
+    A3        1.91063   0.00000  -0.00000  -0.00000   0.00000   1.91063
+    A4        1.91063   0.00000  -0.00000   0.00000   0.00000   1.91063
+    A5        1.91063  -0.00000  -0.00000   0.00000  -0.00000   1.91063
+    A6        1.91063   0.00000  -0.00000   0.00000  -0.00000   1.91063
+    D1       -2.09440   0.00000   0.00000   0.00000   0.00000  -2.09440
+    D2        2.09440  -0.00000   0.00000  -0.00000  -0.00000   2.09440
+    D3       -2.09440   0.00000   0.00000   0.00000   0.00000  -2.09440
+    D4        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000000     0.000450     YES
+ RMS     Force            0.000000     0.000300     YES
+ Maximum Displacement     0.000000     0.001800     YES
+ RMS     Displacement     0.000000     0.001200     YES
+ Predicted change in Energy=-4.879740D-14
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.0829         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0829         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0829         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0829         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              109.4712         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              109.4712         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              109.4712         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              109.4712         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              109.4712         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              109.4712         -DE/DX =    0.0                 !
+ ! D1    D(2,1,4,3)           -120.0            -DE/DX =    0.0                 !
+ ! D2    D(2,1,5,3)            120.0            -DE/DX =    0.0                 !
+ ! D3    D(2,1,5,4)           -120.0            -DE/DX =    0.0                 !
+ ! D4    D(3,1,5,4)            120.0            -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.103550    2.041245   -0.026721
+      2          1           0        0.257404    1.020271   -0.026722
+      3          1           0        0.257424    2.551725    0.857464
+      4          1           0        0.257422    2.551726   -0.910907
+      5          1           0       -1.186452    2.041258   -0.026720
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  H    1.082901   0.000000
+     3  H    1.082901   1.768371   0.000000
+     4  H    1.082901   1.768371   1.768371   0.000000
+     5  H    1.082901   1.768371   1.768371   1.768371   0.000000
+ Stoichiometry    CH4
+ Framework group  TD[O(C),4C3(H)]
+ Deg. of freedom     1
+ Full point group                 TD      NOp  24
+ Largest Abelian subgroup         D2      NOp   4
+ Largest concise Abelian subgroup D2      NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          1           0        0.625213    0.625213    0.625213
+      3          1           0       -0.625213   -0.625213    0.625213
+      4          1           0       -0.625213    0.625213   -0.625213
+      5          1           0        0.625213   -0.625213   -0.625213
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):         160.3560971         160.3560971         160.3560971
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1) (A1) (T2) (T2) (T2)
+       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
+                 (T2) (A1)
+ The electronic state is 1-A1.
+ Alpha  occ. eigenvalues --  -11.14446  -0.94588  -0.54484  -0.54484  -0.54484
+ Alpha virt. eigenvalues --    0.29668   0.35257   0.35257   0.35257   0.92309
+ Alpha virt. eigenvalues --    0.92309   0.92309   1.33329   1.35898   1.35898
+ Alpha virt. eigenvalues --    1.35898   1.95586
+          Condensed to atoms (all electrons):
+               1          2          3          4          5
+     1  C    5.310653   0.370831   0.370831   0.370831   0.370831
+     2  H    0.370831   0.507841  -0.025722  -0.025722  -0.025722
+     3  H    0.370831  -0.025722   0.507841  -0.025722  -0.025722
+     4  H    0.370831  -0.025722  -0.025722   0.507841  -0.025722
+     5  H    0.370831  -0.025722  -0.025722  -0.025722   0.507841
+ Mulliken charges:
+               1
+     1  C   -0.793976
+     2  H    0.198494
+     3  H    0.198494
+     4  H    0.198494
+     5  H    0.198494
+ Sum of Mulliken charges =  -0.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+               1
+     1  C   -0.000000
+ Electronic spatial extent (au):  <R**2>=             35.4787
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -8.3966   YY=             -8.3966   ZZ=             -8.3966
+   XY=              0.0000   XZ=              0.0000   YZ=             -0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -0.0000   YY=             -0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=             -0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.7204
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -15.3377 YYYY=            -15.3377 ZZZZ=            -15.3377 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.0000 ZZZX=              0.0000
+ ZZZY=             -0.0000 XXYY=             -4.6685 XXZZ=             -4.6685 YYZZ=             -4.6685
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 1.352346022345D+01 E-N=-1.194388681297D+02  KE= 3.988790259578D+01
+ Symmetry A    KE= 3.423400799510D+01
+ Symmetry B1   KE= 1.884631533562D+00
+ Symmetry B2   KE= 1.884631533562D+00
+ Symmetry B3   KE= 1.884631533562D+00
+ Unable to Open any file for archive entry.
+ 1\1\GINC-PCB4062-103040\FOpt\RHF\3-21G\C1H4\ROOT\16-Jul-2024\0\\# opt
+ freq hf/3-21g output=wfx\\Title Card Required\\0,1\C,-0.103550289,2.04
+ 1245107,-0.026721361\H,0.2574044776,1.0202714819,-0.026722229\H,0.2574
+ 237455,2.551724856,0.8574639471\H,0.2574223303,2.551725859,-0.91090666
+ 77\H,-1.1864517095,2.0412582311,-0.0267204944\\Version=Apple M1-G16Rev
+ C.02\State=1-A1\HF=-39.9768776\RMSD=3.210e-09\RMSF=5.013e-08\Dipole=0.
+ ,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@
+ The archive entry for this job was punched.
+
+ Writing a WFNX file to "aiida.wfx"
+
+
+ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY:
+ THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS.
+                                   -- G. B. SHAW (1903)
+ Job cpu time:       0 days  0 hours  0 minutes  0.6 seconds.
+ Elapsed time:       0 days  0 hours  0 minutes  0.7 seconds.
+ File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 16 at Tue Jul 16 15:39:49 2024.
+ Link1:  Proceeding to internal job step number  2.
+ --------------------------------------------------------------
+ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq
+ --------------------------------------------------------------
+ 1/10=4,29=7,30=1,38=1,40=1/1,3;
+ 2/12=2,40=1/2;
+ 3/5=5,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3;
+ 4/5=101/1;
+ 5/5=2,38=6,98=1/2;
+ 8/6=4,10=90,11=11/1;
+ 10/13=10,15=4/2;
+ 11/6=3,8=1,9=11,15=111,16=1/1,2,10;
+ 10/6=1/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7/8=1,10=1,25=1/1,2,3,16;
+ 1/10=4,30=1/3;
+ 99/6=200/99;
+ Structure from the checkpoint file:  "aiida.chk"
+ -------------------
+ Title Card Required
+ -------------------
+ Charge =  0 Multiplicity = 1
+ Redundant internal coordinates found in file.  (old form).
+ C,0,-0.103550289,2.041245107,-0.026721361
+ H,0,0.2574044776,1.0202714819,-0.026722229
+ H,0,0.2574237455,2.551724856,0.8574639471
+ H,0,0.2574223303,2.551725859,-0.9109066677
+ H,0,-1.1864517095,2.0412582311,-0.0267204944
+ Recover connectivity data from disk.
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+                           ----------------------------
+                           !    Initial Parameters    !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.0829         calculate D2E/DX2 analytically  !
+ ! R2    R(1,3)                  1.0829         calculate D2E/DX2 analytically  !
+ ! R3    R(1,4)                  1.0829         calculate D2E/DX2 analytically  !
+ ! R4    R(1,5)                  1.0829         calculate D2E/DX2 analytically  !
+ ! A1    A(2,1,3)              109.4712         calculate D2E/DX2 analytically  !
+ ! A2    A(2,1,4)              109.4712         calculate D2E/DX2 analytically  !
+ ! A3    A(2,1,5)              109.4712         calculate D2E/DX2 analytically  !
+ ! A4    A(3,1,4)              109.4712         calculate D2E/DX2 analytically  !
+ ! A5    A(3,1,5)              109.4712         calculate D2E/DX2 analytically  !
+ ! A6    A(4,1,5)              109.4712         calculate D2E/DX2 analytically  !
+ ! D1    D(2,1,4,3)           -120.0            calculate D2E/DX2 analytically  !
+ ! D2    D(2,1,5,3)            120.0            calculate D2E/DX2 analytically  !
+ ! D3    D(2,1,5,4)           -120.0            calculate D2E/DX2 analytically  !
+ ! D4    D(3,1,5,4)            120.0            calculate D2E/DX2 analytically  !
+ --------------------------------------------------------------------------------
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of steps in this run=      2 maximum allowed number of steps=      2.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+                          Input orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0       -0.103550    2.041245   -0.026721
+      2          1           0        0.257404    1.020271   -0.026722
+      3          1           0        0.257424    2.551725    0.857464
+      4          1           0        0.257422    2.551726   -0.910907
+      5          1           0       -1.186452    2.041258   -0.026720
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3          4          5
+     1  C    0.000000
+     2  H    1.082901   0.000000
+     3  H    1.082901   1.768371   0.000000
+     4  H    1.082901   1.768371   1.768371   0.000000
+     5  H    1.082901   1.768371   1.768371   1.768371   0.000000
+ Stoichiometry    CH4
+ Framework group  TD[O(C),4C3(H)]
+ Deg. of freedom     1
+ Full point group                 TD      NOp  24
+ Largest Abelian subgroup         D2      NOp   4
+ Largest concise Abelian subgroup D2      NOp   4
+                         Standard orientation:
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+      2          1           0        0.625213    0.625213    0.625213
+      3          1           0       -0.625213   -0.625213    0.625213
+      4          1           0       -0.625213    0.625213   -0.625213
+      5          1           0        0.625213   -0.625213   -0.625213
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):         160.3560971         160.3560971         160.3560971
+ Standard basis: 3-21G (6D, 7F)
+ There are     5 symmetry adapted cartesian basis functions of A   symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B1  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B2  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B3  symmetry.
+ There are     5 symmetry adapted basis functions of A   symmetry.
+ There are     4 symmetry adapted basis functions of B1  symmetry.
+ There are     4 symmetry adapted basis functions of B2  symmetry.
+ There are     4 symmetry adapted basis functions of B3  symmetry.
+    17 basis functions,    27 primitive gaussians,    17 cartesian basis functions
+     5 alpha electrons        5 beta electrons
+       nuclear repulsion energy        13.5234602235 Hartrees.
+ NAtoms=    5 NActive=    5 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 1 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    17 RedAO= T EigKep=  3.30D-02  NBF=     5     4     4     4
+ NBsUse=    17 1.00D-06 EigRej= -1.00D+00 NBFU=     5     4     4     4
+ Initial guess from the checkpoint file:  "aiida.chk"
+ B after Tr=     0.000000    0.000000    0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000000 Ang=   0.00 deg.
+ Initial guess orbital symmetries:
+       Occupied  (A1) (A1) (T2) (T2) (T2)
+       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
+                 (T2) (A1)
+ Keep R1 ints in memory in symmetry-blocked form, NReq=817624.
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(RHF) =  -39.9768775602     A.U. after    1 cycles
+            NFock=  1  Conv=0.39D-09     -V/T= 2.0022
+ Range of M.O.s used for correlation:     1    17
+ NBasis=    17 NAE=     5 NBE=     5 NFC=     0 NFV=     0
+ NROrb=     17 NOA=     5 NOB=     5 NVA=    12 NVB=    12
+          Differentiating once with respect to electric field.
+                with respect to dipole field.
+          Electric field/nuclear overlap derivatives assumed to be zero.
+ Keep R1 ints in memory in symmetry-blocked form, NReq=818299.
+          There are     3 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     3.
+      3 vectors produced by pass  0 Test12= 2.00D-15 3.33D-08 XBig12= 2.37D+00 9.12D-01.
+ AX will form     3 AO Fock derivatives at one time.
+      3 vectors produced by pass  1 Test12= 2.00D-15 3.33D-08 XBig12= 2.49D-02 8.40D-02.
+      3 vectors produced by pass  2 Test12= 2.00D-15 3.33D-08 XBig12= 9.84D-05 5.63D-03.
+      3 vectors produced by pass  3 Test12= 2.00D-15 3.33D-08 XBig12= 1.88D-07 2.45D-04.
+      3 vectors produced by pass  4 Test12= 2.00D-15 3.33D-08 XBig12= 1.85D-09 2.20D-05.
+      3 vectors produced by pass  5 Test12= 2.00D-15 3.33D-08 XBig12= 1.24D-11 2.23D-06.
+      3 vectors produced by pass  6 Test12= 2.00D-15 3.33D-08 XBig12= 2.15D-14 8.64D-08.
+ InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
+ Solved reduced A of dimension    21 with     3 vectors.
+ End of Minotr F.D. properties file   721 does not exist.
+ End of Minotr F.D. properties file   722 does not exist.
+ End of Minotr F.D. properties file   788 does not exist.
+ Symmetrizing basis deriv contribution to polar:
+ IMax=3 JMax=2 DiffMx= 0.00D+00
+ G2DrvN: will do     6 centers at a time, making    1 passes.
+ PxScal for G2LodP:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=     4 NTT=     153 ScalPx= 1.14D+00
+ Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
+ End of G2Drv F.D. properties file   721 does not exist.
+ End of G2Drv F.D. properties file   722 does not exist.
+ End of G2Drv F.D. properties file   788 does not exist.
+          IDoAtm=11111
+          Differentiating once with respect to electric field.
+                with respect to dipole field.
+          Differentiating once with respect to nuclear coordinates.
+ Keep R1 ints in memory in symmetry-blocked form, NReq=818415.
+          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
+ Will reuse    3 saved solutions.
+      6 vectors produced by pass  0 Test12= 6.67D-16 1.11D-08 XBig12= 3.15D-02 8.76D-02.
+ AX will form     6 AO Fock derivatives at one time.
+      6 vectors produced by pass  1 Test12= 6.67D-16 1.11D-08 XBig12= 5.77D-04 1.14D-02.
+      6 vectors produced by pass  2 Test12= 6.67D-16 1.11D-08 XBig12= 1.92D-06 8.72D-04.
+      6 vectors produced by pass  3 Test12= 6.67D-16 1.11D-08 XBig12= 6.87D-09 4.81D-05.
+      6 vectors produced by pass  4 Test12= 6.67D-16 1.11D-08 XBig12= 3.38D-11 3.45D-06.
+      6 vectors produced by pass  5 Test12= 6.67D-16 1.11D-08 XBig12= 2.65D-13 2.69D-07.
+      3 vectors produced by pass  6 Test12= 6.67D-16 1.11D-08 XBig12= 9.31D-16 1.58D-08.
+ InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16
+ Solved reduced A of dimension    39 with     6 vectors.
+ Isotropic polarizability for W=    0.000000       11.45 Bohr**3.
+ End of Minotr F.D. properties file   721 does not exist.
+ End of Minotr F.D. properties file   722 does not exist.
+ End of Minotr F.D. properties file   788 does not exist.
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1) (A1) (T2) (T2) (T2)
+       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
+                 (T2) (A1)
+ The electronic state is 1-A1.
+ Alpha  occ. eigenvalues --  -11.14446  -0.94588  -0.54484  -0.54484  -0.54484
+ Alpha virt. eigenvalues --    0.29668   0.35257   0.35257   0.35257   0.92309
+ Alpha virt. eigenvalues --    0.92309   0.92309   1.33329   1.35898   1.35898
+ Alpha virt. eigenvalues --    1.35898   1.95586
+          Condensed to atoms (all electrons):
+               1          2          3          4          5
+     1  C    5.310653   0.370831   0.370831   0.370831   0.370831
+     2  H    0.370831   0.507841  -0.025722  -0.025722  -0.025722
+     3  H    0.370831  -0.025722   0.507841  -0.025722  -0.025722
+     4  H    0.370831  -0.025722  -0.025722   0.507841  -0.025722
+     5  H    0.370831  -0.025722  -0.025722  -0.025722   0.507841
+ Mulliken charges:
+               1
+     1  C   -0.793976
+     2  H    0.198494
+     3  H    0.198494
+     4  H    0.198494
+     5  H    0.198494
+ Sum of Mulliken charges =   0.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+               1
+     1  C    0.000000
+ APT charges:
+               1
+     1  C   -0.022273
+     2  H    0.005568
+     3  H    0.005568
+     4  H    0.005568
+     5  H    0.005568
+ Sum of APT charges =  -0.00000
+ APT charges with hydrogens summed into heavy atoms:
+               1
+     1  C   -0.000000
+ Electronic spatial extent (au):  <R**2>=             35.4787
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -8.3966   YY=             -8.3966   ZZ=             -8.3966
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=             -0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.7204
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -15.3377 YYYY=            -15.3377 ZZZZ=            -15.3377 XXXY=             -0.0000
+ XXXZ=              0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -4.6685 XXZZ=             -4.6685 YYZZ=             -4.6685
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 1.352346022345D+01 E-N=-1.194388681487D+02  KE= 3.988790260732D+01
+ Symmetry A    KE= 3.423400800752D+01
+ Symmetry B1   KE= 1.884631533266D+00
+ Symmetry B2   KE= 1.884631533266D+00
+ Symmetry B3   KE= 1.884631533266D+00
+  Exact polarizability:      11.452       0.000      11.452      -0.000       0.000      11.452
+ Approx polarizability:       8.794       0.000       8.794      -0.000       0.000       8.794
+ Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
+ Full mass-weighted force constant matrix:
+ Low frequencies ---   -1.1285   -1.1285   -1.1285   -0.0008    0.0006    0.0006
+ Low frequencies --- 1520.3260 1520.3260 1520.3260
+ Diagonal vibrational polarizability:
+        0.3228304       0.3228304       0.3228304
+ Diagonal vibrational hyperpolarizability:
+        0.0000000       0.0000000       0.0000000
+ Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
+ activities (A**4/AMU), depolarization ratios for plane and unpolarized
+ incident light, reduced masses (AMU), force constants (mDyne/A),
+ and normal coordinates:
+                      1                      2                      3
+                     T2                     T2                     T2
+ Frequencies --   1520.3260              1520.3260              1520.3260
+ Red. masses --      1.1821                 1.1821                 1.1821
+ Frc consts  --      1.6099                 1.6099                 1.6099
+ IR Inten    --     21.2675                21.2675                21.2675
+ Raman Activ --      3.1031                 3.1031                 3.1031
+ Depolar (P) --      0.7500                 0.7500                 0.7500
+ Depolar (U) --      0.8571                 0.8571                 0.8571
+  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
+     1   6    -0.07  -0.07  -0.07     0.07   0.03  -0.10     0.07  -0.10   0.02
+     2   1    -0.05  -0.05  -0.05    -0.34  -0.14   0.48    -0.36   0.47  -0.12
+     3   1     0.22   0.22   0.48     0.02   0.23   0.11    -0.45   0.38  -0.03
+     4   1     0.22   0.48   0.22    -0.45  -0.03   0.38     0.01   0.11   0.24
+     5   1     0.48   0.22   0.22    -0.08  -0.40   0.22    -0.09   0.20  -0.39
+                      4                      5                      6
+                      E                      E                     A1
+ Frequencies --   1739.7799              1739.7799              3186.7639
+ Red. masses --      1.0078                 1.0078                 1.0078
+ Frc consts  --      1.7973                 1.7973                 6.0302
+ IR Inten    --      0.0000                 0.0000                 0.0000
+ Raman Activ --     38.8428                38.8428               120.1225
+ Depolar (P) --      0.7500                 0.7500                 0.0000
+ Depolar (U) --      0.8571                 0.8571                 0.0000
+  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
+     1   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
+     2   1    -0.32  -0.06   0.38    -0.26   0.40  -0.15     0.29   0.29   0.29
+     3   1     0.32   0.06   0.38     0.26  -0.40  -0.15    -0.29  -0.29   0.29
+     4   1     0.32  -0.06  -0.38     0.26   0.40   0.15    -0.29   0.29  -0.29
+     5   1    -0.32   0.06  -0.38    -0.26  -0.40   0.15     0.29  -0.29  -0.29
+                      7                      8                      9
+                     T2                     T2                     T2
+ Frequencies --   3280.1249              3280.1249              3280.1249
+ Red. masses --      1.0989                 1.0989                 1.0989
+ Frc consts  --      6.9661                 6.9661                 6.9661
+ IR Inten    --     30.0716                30.0716                30.0716
+ Raman Activ --     58.1250                58.1250                58.1250
+ Depolar (P) --      0.7500                 0.7500                 0.7500
+ Depolar (U) --      0.8571                 0.8571                 0.8571
+  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
+     1   6    -0.05  -0.05  -0.05    -0.06   0.07  -0.01    -0.05  -0.03   0.07
+     2   1     0.50   0.50   0.50    -0.02   0.02  -0.00    -0.01  -0.01   0.02
+     3   1     0.16   0.16  -0.18    -0.08  -0.04   0.06     0.47   0.47  -0.46
+     4   1     0.16  -0.19   0.16     0.43  -0.43   0.44    -0.20   0.18  -0.17
+     5   1    -0.18   0.16   0.16     0.37  -0.37  -0.39     0.28  -0.30  -0.27
+
+ -------------------
+ - Thermochemistry -
+ -------------------
+ Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
+ Atom     1 has atomic number  6 and mass  12.00000
+ Atom     2 has atomic number  1 and mass   1.00783
+ Atom     3 has atomic number  1 and mass   1.00783
+ Atom     4 has atomic number  1 and mass   1.00783
+ Atom     5 has atomic number  1 and mass   1.00783
+ Molecular mass:    16.03130 amu.
+ Principal axes and moments of inertia in atomic units:
+                           1         2         3
+     Eigenvalues --    11.25458  11.25458  11.25458
+           X           -0.20998   0.62546   0.75147
+           Y           -0.05344   0.76011  -0.64759
+           Z            0.97624   0.17614   0.12618
+ This molecule is a spherical top.
+ Rotational symmetry number 12.
+ Rotational temperatures (Kelvin)      7.69588     7.69588     7.69588
+ Rotational constants (GHZ):         160.35610   160.35610   160.35610
+ Zero-point vibrational energy     126012.7 (Joules/Mol)
+                                   30.11776 (Kcal/Mol)
+ Vibrational temperatures:   2187.41  2187.41  2187.41  2503.16  2503.16
+          (Kelvin)           4585.04  4719.37  4719.37  4719.37
+
+ Zero-point correction=                           0.047996 (Hartree/Particle)
+ Thermal correction to Energy=                    0.050845
+ Thermal correction to Enthalpy=                  0.051790
+ Thermal correction to Gibbs Free Energy=         0.030702
+ Sum of electronic and zero-point Energies=            -39.928882
+ Sum of electronic and thermal Energies=               -39.926032
+ Sum of electronic and thermal Enthalpies=             -39.925088
+ Sum of electronic and thermal Free Energies=          -39.946176
+
+                     E (Thermal)             CV                S
+                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
+ Total                   31.906              6.234             44.383
+ Electronic               0.000              0.000              0.000
+ Translational            0.889              2.981             34.261
+ Rotational               0.889              2.981             10.081
+ Vibrational             30.129              0.273              0.041
+                       Q            Log10(Q)             Ln(Q)
+ Total Bot       0.755339D-14        -14.121858        -32.516781
+ Total V=0       0.900764D+08          7.954611         18.316168
+ Vib (Bot)       0.840574D-22        -22.075424        -50.830542
+ Vib (V=0)       0.100241D+01          0.001045          0.002407
+ Electronic      0.100000D+01          0.000000          0.000000
+ Translational   0.252294D+07          6.401907         14.740936
+ Rotational      0.356171D+02          1.551659          3.572826
+ ***** Axes restored to original set *****
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        6          -0.000000000   -0.000000000   -0.000000000
+      2        1           0.000000032   -0.000000092   -0.000000000
+      3        1           0.000000032    0.000000046    0.000000079
+      4        1           0.000000032    0.000000046   -0.000000079
+      5        1          -0.000000097    0.000000000    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.000000097 RMS     0.000000050
+ FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Internal  Forces:  Max     0.000000097 RMS     0.000000052
+ Search for a local minimum.
+ Step number   1 out of a maximum of    2
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Second derivative matrix not updated -- analytic derivatives used.
+ The second derivative matrix:
+                          R1        R2        R3        R4        A1
+           R1           0.37684
+           R2           0.00350   0.37684
+           R3           0.00350   0.00350   0.37684
+           R4           0.00350   0.00350   0.00350   0.37684
+           A1           0.00250   0.00250  -0.00157  -0.00343   0.02402
+           A2           0.00392  -0.00101   0.00436  -0.00727  -0.01048
+           A3           0.00766  -0.00615  -0.00681   0.00529  -0.01585
+           A4          -0.00101   0.00392   0.00436  -0.00727  -0.01048
+           A5          -0.00615   0.00766  -0.00681   0.00529  -0.01585
+           A6          -0.00692  -0.00692   0.00646   0.00739   0.02863
+           D1          -0.00485  -0.00485  -0.00342   0.01311  -0.01659
+           D2           0.00399   0.00399  -0.01026   0.00228   0.01001
+           D3          -0.00525   0.00924  -0.00513   0.00114   0.00500
+           D4          -0.00924   0.00525   0.00513  -0.00114  -0.00500
+                          A2        A3        A4        A5        A6
+           A2           0.04548
+           A3          -0.02753   0.08884
+           A4          -0.00219   0.02956   0.04548
+           A5           0.02956  -0.04277  -0.02753   0.08884
+           A6          -0.03484  -0.03225  -0.03484  -0.03225   0.10555
+           D1          -0.01368   0.01817  -0.01368   0.01817   0.00760
+           D2          -0.01159   0.00880  -0.01159   0.00880  -0.00443
+           D3          -0.01751  -0.00094   0.00592   0.00973  -0.00222
+           D4          -0.00592  -0.00973   0.01751   0.00094   0.00222
+                          D1        D2        D3        D4
+           D1           0.03707
+           D2           0.00194   0.02303
+           D3           0.00097   0.01152   0.02337
+           D4          -0.00097  -0.01152   0.01185   0.02337
+ ITU=  0
+     Eigenvalues ---    0.04698   0.05298   0.08062   0.15957   0.16005
+     Eigenvalues ---    0.37480   0.37482   0.37526   0.38733
+ Angle between quadratic step and forces=  90.00 degrees.
+ Linear search not attempted -- first point.
+ Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000000
+ ClnCor:  largest displacement from symmetrization is 2.85D-14 for atom     5.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    R1        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    R2        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    R3        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    R4        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
+    A1        1.91063   0.00000   0.00000  -0.00000   0.00000   1.91063
+    A2        1.91063  -0.00000   0.00000  -0.00000   0.00000   1.91063
+    A3        1.91063  -0.00000   0.00000  -0.00000  -0.00000   1.91063
+    A4        1.91063  -0.00000   0.00000  -0.00000   0.00000   1.91063
+    A5        1.91063   0.00000   0.00000   0.00000   0.00000   1.91063
+    A6        1.91063   0.00000   0.00000   0.00000   0.00000   1.91063
+    D1       -2.09440   0.00000   0.00000   0.00000   0.00000  -2.09440
+    D2        2.09440   0.00000   0.00000   0.00000  -0.00000   2.09440
+    D3       -2.09440   0.00000   0.00000   0.00000   0.00000  -2.09440
+    D4        2.09440   0.00000   0.00000   0.00000   0.00000   2.09440
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.000000     0.000450     YES
+ RMS     Force            0.000000     0.000300     YES
+ Maximum Displacement     0.000000     0.001800     YES
+ RMS     Displacement     0.000000     0.001200     YES
+ Predicted change in Energy=-4.876504D-14
+ Optimization completed.
+    -- Stationary point found.
+                           ----------------------------
+                           !   Optimized Parameters   !
+                           ! (Angstroms and Degrees)  !
+ --------------------------                            --------------------------
+ ! Name  Definition              Value          Derivative Info.                !
+ --------------------------------------------------------------------------------
+ ! R1    R(1,2)                  1.0829         -DE/DX =    0.0                 !
+ ! R2    R(1,3)                  1.0829         -DE/DX =    0.0                 !
+ ! R3    R(1,4)                  1.0829         -DE/DX =    0.0                 !
+ ! R4    R(1,5)                  1.0829         -DE/DX =    0.0                 !
+ ! A1    A(2,1,3)              109.4712         -DE/DX =    0.0                 !
+ ! A2    A(2,1,4)              109.4712         -DE/DX =    0.0                 !
+ ! A3    A(2,1,5)              109.4712         -DE/DX =    0.0                 !
+ ! A4    A(3,1,4)              109.4712         -DE/DX =    0.0                 !
+ ! A5    A(3,1,5)              109.4712         -DE/DX =    0.0                 !
+ ! A6    A(4,1,5)              109.4712         -DE/DX =    0.0                 !
+ ! D1    D(2,1,4,3)           -120.0            -DE/DX =    0.0                 !
+ ! D2    D(2,1,5,3)            120.0            -DE/DX =    0.0                 !
+ ! D3    D(2,1,5,4)           -120.0            -DE/DX =    0.0                 !
+ ! D4    D(3,1,5,4)            120.0            -DE/DX =    0.0                 !
+ --------------------------------------------------------------------------------
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+ Dipole is zero, so no output in dipole orientation.
+
+ ----------------------------------------------------------------------
+
+ Electric dipole moment (input orientation):
+ (Debye = 10**-18 statcoulomb cm , SI units = C m)
+                  (au)            (Debye)         (10**-30 SI)
+   Tot        0.000000D+00      0.000000D+00      0.000000D+00
+   x          0.000000D+00      0.000000D+00      0.000000D+00
+   y          0.000000D+00      0.000000D+00      0.000000D+00
+   z          0.000000D+00      0.000000D+00      0.000000D+00
+
+ Dipole polarizability, Alpha (input orientation).
+ (esu units = cm**3 , SI units = C**2 m**2 J**-1)
+ Alpha(0;0):
+               (au)            (10**-24 esu)      (10**-40 SI)
+   iso        0.114523D+02      0.169705D+01      0.188822D+01
+   aniso      0.000000D+00      0.000000D+00      0.000000D+00
+   xx         0.114523D+02      0.169705D+01      0.188822D+01
+   yx         0.000000D+00      0.000000D+00      0.000000D+00
+   yy         0.114523D+02      0.169705D+01      0.188822D+01
+   zx         0.000000D+00      0.000000D+00      0.000000D+00
+   zy         0.000000D+00      0.000000D+00      0.000000D+00
+   zz         0.114523D+02      0.169705D+01      0.188822D+01
+
+ First dipole hyperpolarizability, Beta (input orientation).
+ ||, _|_  parallel and perpendicular components, (z) with respect to z axis,
+ vector components x,y,z.  Values do not include the 1/n! factor of 1/2.
+ (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2)
+ Beta(0;0,0):
+               (au)            (10**-30 esu)      (10**-50 SI)
+   || (z)     0.000000D+00      0.000000D+00      0.000000D+00
+   _|_(z)     0.000000D+00      0.000000D+00      0.000000D+00
+   x          0.000000D+00      0.000000D+00      0.000000D+00
+   y          0.000000D+00      0.000000D+00      0.000000D+00
+   z          0.000000D+00      0.000000D+00      0.000000D+00
+   ||         0.000000D+00      0.000000D+00      0.000000D+00
+   xxx       -0.320901D+02     -0.277233D+00     -0.102892D+00
+   xxy        0.777822D-03      0.671977D-05      0.249398D-05
+   yxy        0.160448D+02      0.138614D+00      0.514453D-01
+   yyy       -0.226917D+02     -0.196038D+00     -0.727577D-01
+   xxz        0.513634D-04      0.443740D-06      0.164690D-06
+   yxz        0.181583D-04      0.156874D-06      0.582220D-07
+   yyz       -0.514533D-04     -0.444517D-06     -0.164978D-06
+   zxz        0.160453D+02      0.138619D+00      0.514470D-01
+   zyz        0.226909D+02      0.196032D+00      0.727552D-01
+   zzz        0.000000D+00      0.000000D+00      0.000000D+00
+
+ ----------------------------------------------------------------------
+ Unable to Open any file for archive entry.
+ 1\1\GINC-PCB4062-103040\Freq\RHF\3-21G\C1H4\ROOT\16-Jul-2024\0\\#N Geo
+ m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Card R
+ equired\\0,1\C,-0.103550289,2.041245107,-0.026721361\H,0.2574044776,1.
+ 0202714819,-0.026722229\H,0.2574237455,2.551724856,0.8574639471\H,0.25
+ 74223303,2.551725859,-0.9109066677\H,-1.1864517095,2.0412582311,-0.026
+ 7204944\\Version=Apple M1-G16RevC.02\State=1-A1\HF=-39.9768776\RMSD=3.
+ 934e-10\RMSF=5.018e-08\ZeroPoint=0.0479957\Thermal=0.0508454\ETot=-39.
+ 9260322\HTot=-39.925088\GTot=-39.9461757\Dipole=0.,0.,0.\DipoleDeriv=-
+ 0.0222729,0.,0.,0.,-0.0222729,0.,0.,0.,-0.0222729,0.0597859,0.0766704,
+ 0.,0.0766704,-0.1299731,-0.0000002,0.,-0.0000002,0.0868919,0.059783,-0
+ .0383367,-0.0664018,-0.0383367,0.0326771,-0.0939036,-0.0664018,-0.0939
+ 036,-0.0757555,0.0597832,-0.0383366,0.0664015,-0.0383366,0.0326769,0.0
+ 939038,0.0664015,0.0939038,-0.0757555,-0.1570792,0.000003,0.0000002,0.
+ 000003,0.0868919,0.,0.0000002,0.,0.0868919\Polar=11.452264,0.,11.45226
+ 4,0.,0.,11.452264\PolarDeriv=4.945444,-0.0001199,-2.4726796,-0.0000079
+ ,-0.0000028,-2.4727644,-0.0001199,-2.4726796,3.4970469,-0.0000028,0.00
+ 00079,-3.496927,-0.0000079,-0.0000028,0.0000079,-2.4727644,-3.496927,0
+ .,1.2635637,-2.9541166,1.029271,-0.000001,0.0000009,0.6357064,-0.60615
+ 53,1.8593687,-7.8757984,0.0000009,-0.0000048,0.198469,0.000001,0.00000
+ 09,-0.0000029,1.4658041,-2.1494923,-0.0000052,1.2636867,1.4770795,0.73
+ 40968,2.5583632,0.170432,0.930914,0.3031151,1.5642388,2.5220945,0.1704
+ 32,2.678863,1.3164754,0.5249778,0.170432,0.6454776,1.761056,2.4904398,
+ 6.003222,1.2636776,1.4770818,0.7340962,-2.5583592,-0.1704306,0.9309122
+ ,0.3031152,1.5642349,2.5221013,-0.1704306,-2.678867,1.3164767,-0.52497
+ 38,-0.1704306,-0.6454816,1.7610509,2.4904434,-6.003222,-8.7363732,0.00
+ 00751,-0.0247838,0.000005,0.0000005,-0.0247676,0.0000449,-2.5151621,-0
+ .6654451,0.0000005,0.0000009,0.6655067,0.000003,0.0000005,-0.0000011,-
+ 2.515146,0.6655369,0.0000052\HyperPolar=-32.0900613,0.0007778,16.04475
+ 56,-22.6916833,0.0000514,0.0000182,-0.0000515,16.0453057,22.6909055,0.
+ \Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\NImag=0\\0.6110821
+ 9,0.,0.61108219,0.,0.,0.61108219,-0.08969900,0.08919090,0.00000008,0.0
+ 9213770,0.08919090,-0.31044617,-0.00000021,-0.10065219,0.34125152,0.00
+ 000008,-0.00000021,-0.05816647,-0.00000009,0.00000024,0.05655315,-0.08
+ 970237,-0.04459721,-0.07724538,0.00458999,0.00593021,0.01282648,0.0921
+ 4150,-0.04459721,-0.12123465,-0.10923833,-0.01407391,-0.01652420,-0.03
+ 184826,0.05032809,0.12772577,-0.07724538,-0.10923833,-0.24737462,0.001
+ 27749,0.00081842,0.00139064,0.08717163,0.12327577,0.27007509,-0.089702
+ 12,-0.04459713,0.07724508,0.00458996,0.00593022,-0.01282648,0.00459027
+ ,0.00814324,-0.01154959,0.09214122,-0.04459713,-0.12123490,0.10923855,
+ -0.01407386,-0.01652423,0.03184826,0.00814320,0.01034796,-0.01633313,0
+ .05032799,0.12772605,0.07724508,0.10923855,-0.24737462,-0.00127751,-0.
+ 00081845,0.00139069,0.01154955,0.01633315,-0.02548180,-0.08717129,-0.1
+ 2327602,0.27007509,-0.34197870,0.00000344,0.00000023,-0.01161865,-0.00
+ 039915,0.,-0.01161939,0.00019980,0.00034584,-0.01161933,0.00019979,-0.
+ 00034582,0.37683607,0.00000344,-0.05816647,0.,0.03960905,0.00224308,-0
+ .00000003,-0.01980429,-0.00031488,0.00147726,-0.01980433,-0.00031488,-
+ 0.00147723,-0.00000388,0.05655315,0.00000023,0.,-0.05816647,0.00000003
+ ,0.,-0.00116801,-0.03430228,0.00147766,0.00139069,0.03430228,-0.001477
+ 67,0.00139064,-0.00000026,0.,0.05655315\\0.,0.,0.,-0.00000003,0.000000
+ 09,0.,-0.00000003,-0.00000005,-0.00000008,-0.00000003,-0.00000005,0.00
+ 000008,0.00000010,0.,0.\\\@
+ The archive entry for this job was punched.
+
+ Writing a WFNX file to "aiida.wfx"
+
+
+ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY:
+ THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS.
+                                   -- G. B. SHAW (1903)
+ Job cpu time:       0 days  0 hours  0 minutes  0.3 seconds.
+ Elapsed time:       0 days  0 hours  0 minutes  0.4 seconds.
+ File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 16 at Tue Jul 16 15:39:49 2024.
diff --git a/tests/workchains/fixtures/aimall.gaussianwfx/aiida.wfx b/tests/workchains/fixtures/aimall.gaussianwfx/default/output.wfx
similarity index 100%
rename from tests/workchains/fixtures/aimall.gaussianwfx/aiida.wfx
rename to tests/workchains/fixtures/aimall.gaussianwfx/default/output.wfx
diff --git a/tests/workchains/fixtures/aimall.subparam/gaussianopt/aiida.wfx b/tests/workchains/fixtures/aimall.gaussianwfx/output.wfx
similarity index 100%
rename from tests/workchains/fixtures/aimall.subparam/gaussianopt/aiida.wfx
rename to tests/workchains/fixtures/aimall.gaussianwfx/output.wfx
diff --git a/tests/workchains/fixtures/aimall.subparam/gaussianopt/output.wfx b/tests/workchains/fixtures/aimall.subparam/gaussianopt/output.wfx
new file mode 100644
index 0000000..b2b829e
--- /dev/null
+++ b/tests/workchains/fixtures/aimall.subparam/gaussianopt/output.wfx
@@ -0,0 +1,180 @@
+<Title>
+ Title Card Required
+</Title>
+<Keywords>
+ GTO
+</Keywords>
+<Number of Nuclei>
+ 5
+</Number of Nuclei>
+<Number of Occupied Molecular Orbitals>
+ 5
+</Number of Occupied Molecular Orbitals>
+<Number of Perturbations>
+ 0
+</Number of Perturbations>
+<Net Charge>
+ 0
+</Net Charge>
+<Number of Electrons>
+ 10
+</Number of Electrons>
+<Number of Alpha Electrons>
+ 5
+</Number of Alpha Electrons>
+<Number of Beta Electrons>
+ 5
+</Number of Beta Electrons>
+<Electronic Spin Multiplicity>
+ 1
+</Electronic Spin Multiplicity>
+<Number of Core Electrons>
+ 0
+</Number of Core Electrons>
+<Nuclear Names>
+ C1
+ H2
+ H3
+ H4
+ H5
+</Nuclear Names>
+<Atomic Numbers>
+ 6
+ 1
+ 1
+ 1
+ 1
+</Atomic Numbers>
+<Nuclear Charges>
+  6.000000000000e+00
+  1.000000000000e+00
+  1.000000000000e+00
+  1.000000000000e+00
+  1.000000000000e+00
+</Nuclear Charges>
+<Nuclear Cartesian Coordinates>
+ -0.000000000000e+00  0.000000000000e+00  0.000000000000e+00
+  1.181482145849e+00  1.181482145849e+00  1.181482145849e+00
+ -1.181482145849e+00 -1.181482145849e+00  1.181482145849e+00
+ -1.181482145849e+00  1.181482145849e+00 -1.181482145849e+00
+  1.181482145849e+00 -1.181482145849e+00 -1.181482145849e+00
+</Nuclear Cartesian Coordinates>
+<Nuclear Cartesian Energy Gradients>
+ C1 -3.474777423609e-16 -1.617096093728e-15  1.430677600575e-15
+ H2 -5.610697462188e-08 -5.610697706437e-08 -5.610697506597e-08
+ H3  5.610697861869e-08  5.610697706437e-08 -5.610697861869e-08
+ H4  5.610697662028e-08 -5.610697706437e-08  5.610697328962e-08
+ H5 -5.610697928482e-08  5.610697750846e-08  5.610697795255e-08
+</Nuclear Cartesian Energy Gradients>
+<Nuclear Virial of Energy-Gradient-Based Forces on Nuclei, W>
+ 7.954726975485e-07
+</Nuclear Virial of Energy-Gradient-Based Forces on Nuclei, W>
+<Full Virial Ratio, -(V - W)/T>
+ 2.002230644946e+00
+</Full Virial Ratio, -(V - W)/T>
+<Number of Primitives>
+ 27
+</Number of Primitives>
+<Primitive Centers>
+                   1                   1                   1                   1                   1
+                   1                   1                   1                   1                   1
+                   1                   1                   1                   1                   1
+                   2                   2                   2                   3                   3
+                   3                   4                   4                   4                   5
+                   5                   5
+</Primitive Centers>
+<Primitive Types>
+                   1                   1                   1                   1                   1
+                   2                   2                   3                   3                   4
+                   4                   1                   2                   3                   4
+                   1                   1                   1                   1                   1
+                   1                   1                   1                   1                   1
+                   1                   1
+</Primitive Types>
+<Primitive Exponents>
+  1.722560000000e+02  2.591090000000e+01  5.533350000000e+00  3.664980000000e+00  7.705450000000e-01
+  3.664980000000e+00  7.705450000000e-01  3.664980000000e+00  7.705450000000e-01  3.664980000000e+00
+  7.705450000000e-01  1.958570000000e-01  1.958570000000e-01  1.958570000000e-01  1.958570000000e-01
+  5.447178000000e+00  8.245472400000e-01  1.831915800000e-01  5.447178000000e+00  8.245472400000e-01
+  1.831915800000e-01  5.447178000000e+00  8.245472400000e-01  1.831915800000e-01  5.447178000000e+00
+  8.245472400000e-01  1.831915800000e-01
+</Primitive Exponents>
+<Molecular Orbital Occupation Numbers>
+  2.000000000000e+00
+  2.000000000000e+00
+  2.000000000000e+00
+  2.000000000000e+00
+  2.000000000000e+00
+</Molecular Orbital Occupation Numbers>
+<Molecular Orbital Energies>
+ -1.114445915914e+01
+ -9.458816854450e-01
+ -5.448380573770e-01
+ -5.448380573770e-01
+ -5.448380573770e-01
+</Molecular Orbital Energies>
+<Molecular Orbital Spin Types>
+ Alpha and Beta
+ Alpha and Beta
+ Alpha and Beta
+ Alpha and Beta
+ Alpha and Beta
+</Molecular Orbital Spin Types>
+<Molecular Orbital Primitive Coefficients>
+<MO Number>
+ 1
+</MO Number>
+  2.066116727628e+00  2.898847210121e+00  1.778482355779e+00 -7.425835606458e-02
+  7.080832892802e-02  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00 -1.517117482618e-02
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00 -2.210657116597e-04
+ -3.105541526307e-04  2.815341105422e-03 -2.210657116597e-04 -3.105541526307e-04
+  2.815341105422e-03 -2.210657116597e-04 -3.105541526307e-04  2.815341105422e-03
+ -2.210657116597e-04 -3.105541526307e-04  2.815341105422e-03
+<MO Number>
+ 2
+</MO Number>
+ -4.372683030661e-01 -6.135055117980e-01 -3.763940107281e-01 -1.513018992661e-01
+  1.442724458020e-01  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00  1.287105819971e-01
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00  4.883656346286e-02
+  6.860583430030e-02  4.352316989135e-03  4.883656346286e-02  6.860583430030e-02
+  4.352316989135e-03  4.883656346286e-02  6.860583430030e-02  4.352316989135e-03
+  4.883656346286e-02  6.860583430030e-02  4.352316989135e-03
+<MO Number>
+ 3
+</MO Number>
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00 -0.000000000000e+00
+  0.000000000000e+00  6.400291263493e-01  3.316354743381e-01  0.000000000000e+00
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00
+  5.757518164005e-02  0.000000000000e+00  0.000000000000e+00  6.323907468413e-02
+  8.883854987837e-02  2.974314828888e-02 -6.323907468413e-02 -8.883854987837e-02
+ -2.974314828888e-02 -6.323907468413e-02 -8.883854987837e-02 -2.974314828888e-02
+  6.323907468413e-02  8.883854987837e-02  2.974314828888e-02
+<MO Number>
+ 4
+</MO Number>
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00 -0.000000000000e+00
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00  6.400291263493e-01
+  3.316354743381e-01  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00
+  0.000000000000e+00  5.757518164005e-02  0.000000000000e+00  6.323907468413e-02
+  8.883854987837e-02  2.974314828888e-02 -6.323907468413e-02 -8.883854987837e-02
+ -2.974314828888e-02  6.323907468413e-02  8.883854987837e-02  2.974314828888e-02
+ -6.323907468413e-02 -8.883854987837e-02 -2.974314828888e-02
+<MO Number>
+ 5
+</MO Number>
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00 -0.000000000000e+00
+  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00  0.000000000000e+00
+  0.000000000000e+00  6.400291263493e-01  3.316354743381e-01  0.000000000000e+00
+  0.000000000000e+00  0.000000000000e+00  5.757518164005e-02  6.323907468413e-02
+  8.883854987837e-02  2.974314828888e-02  6.323907468413e-02  8.883854987837e-02
+  2.974314828888e-02 -6.323907468413e-02 -8.883854987837e-02 -2.974314828888e-02
+ -6.323907468413e-02 -8.883854987837e-02 -2.974314828888e-02
+</Molecular Orbital Primitive Coefficients>
+<Energy = T + Vne + Vee + Vnn>
+ -3.997687756021e+01
+</Energy = T + Vne + Vee + Vnn>
+<Virial Ratio (-V/T)>
+ 2.002230625004e+00
+</Virial Ratio (-V/T)>
diff --git a/tests/workchains/test_aimreorworkchain.py b/tests/workchains/test_aimreorworkchain.py
index f6fcbd0..8e2b4df 100644
--- a/tests/workchains/test_aimreorworkchain.py
+++ b/tests/workchains/test_aimreorworkchain.py
@@ -2,7 +2,7 @@
 # import os
 
 from aiida.common import LinkType
-from aiida.orm import Dict, SinglefileData, Str
+from aiida.orm import Dict, SinglefileData, StructureData
 
 # from aiida.plugins import WorkflowFactory
 from plumpy.utils import AttributesFrozendict
@@ -74,6 +74,6 @@ def test_default(
     assert isinstance(wkchain.ctx.rot_struct_dict, Dict)
     assert wkchain.dict_to_struct_reor() is None
     assert "rot_structure" in wkchain.ctx
-    assert isinstance(wkchain.ctx.rot_structure, Str)
+    assert isinstance(wkchain.ctx.rot_structure, StructureData)
     assert wkchain.result() is None
     assert "rotated_structure" in wkchain.outputs
diff --git a/tests/workchains/test_calcfunctions.py b/tests/workchains/test_calcfunctions.py
index 581af3e..c8900e7 100644
--- a/tests/workchains/test_calcfunctions.py
+++ b/tests/workchains/test_calcfunctions.py
@@ -1,13 +1,22 @@
 """Tests for calcfunctions in aiida-aimall workchains"""
 # pylint:disable=no-member
 import pytest
-from aiida.orm import Dict, Int, SinglefileData, Str
+from aiida.orm import Dict, Int, SinglefileData, Str, StructureData
 from rdkit import Chem
 from subproptools import qtaim_extract as qt
 
 from aiida_aimall import workchains as aimw
 
 
+def test_generate_structure_data():
+    """Test generate_structure_data function"""
+    test_Str = Str(
+        "C 0.0 0.0 0.0\nH -1.0 0.0 0.0\nH 1.0 1.0 0.0\nH 1.0 -1.0 1.0\n H 1.0 -1.0 -1.0"
+    )
+    structure_data = aimw.generate_structure_data(test_Str)
+    assert isinstance(structure_data, StructureData)
+
+
 def test_calc_multiplicity():
     """Tests calc_multiplicity function"""
     mol1 = Chem.MolFromSmiles("C")
@@ -169,4 +178,4 @@ def test_dict_to_structure():
         {"atom_symbols": ["H", "H"], "geom": [[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]]}
     )
     str_str = aimw.dict_to_structure(str_dict)
-    assert isinstance(str_str, Str)
+    assert isinstance(str_str, StructureData)
diff --git a/tests/workchains/test_smilestogaussian.py b/tests/workchains/test_smilestogaussian.py
index 6774eee..ff93fff 100644
--- a/tests/workchains/test_smilestogaussian.py
+++ b/tests/workchains/test_smilestogaussian.py
@@ -3,7 +3,7 @@
 
 import cclib
 from aiida.common import LinkType
-from aiida.orm import Dict, SinglefileData
+from aiida.orm import Dict, SinglefileData, StructureData
 from plumpy.utils import AttributesFrozendict
 
 
@@ -27,7 +27,7 @@ def test_default(
 ):
     """Test the default inputs of `SmilesToGaussianWorkchain"""
     entry_point_name = "aimall.smitog16"
-    entry_point_calc_job = "aimall.gaussianwfx"
+    entry_point_calc_job = "gaussian"
     test = "default"
     name = "default"
     # create the workchain node
@@ -42,6 +42,11 @@ def test_default(
     assert wkchain.update_parameters_with_cm() is None
     assert "gaussian_cm_params" in wkchain.ctx
     assert isinstance(wkchain.ctx.gaussian_cm_params, Dict)
+
+    assert wkchain.string_to_StructureData() is None
+    assert "structure" in wkchain.ctx
+    assert isinstance(wkchain.ctx.structure, StructureData)
+
     # Try the submit gaussian step, as dry_run which returns the inputs
     gaussian_inputs = wkchain.submit_gaussian()
     assert isinstance(gaussian_inputs, AttributesFrozendict)
diff --git a/tests/workchains/test_subparamchain.py b/tests/workchains/test_subparamchain.py
index 8858b30..4fd40a5 100644
--- a/tests/workchains/test_subparamchain.py
+++ b/tests/workchains/test_subparamchain.py
@@ -1,6 +1,9 @@
 """Tests for aiida_aimall.workchains.SubstituentParameterWorkchain"""
+import io
+
+import ase.io
 from aiida.common import LinkType
-from aiida.orm import Dict, SinglefileData, Str
+from aiida.orm import Dict, StructureData
 from plumpy.utils import AttributesFrozendict
 
 
@@ -16,17 +19,14 @@ def test_setup(generate_workchain_subparam, generate_workchain_aimreor):
 def test_default(
     generate_workchain_subparam,
     fixture_localhost,
-    generate_workchain_folderdata,
     generate_workchain_aimreor,
     generate_g16_inputs,
     generate_calc_job_node,
     fixture_code,
 ):
     """Test the default inputs of `SubstituentParameterWorkchain"""
-    entry_point_name = "aimall.subparam"
     entry_point_calc_job_aim = "aimall.aimqb"
     entry_point_calc_job_gauss = "aimall.gaussianwfx"
-    gaussianopttest = "gaussianopt"
     name = "default"
     # create the workchain node
     wkchain = generate_workchain_subparam(generate_workchain_aimreor)
@@ -35,21 +35,21 @@ def test_default(
     assert isinstance(gaussian_inputs, AttributesFrozendict)
     # Generate mock CalcJobNodes and needed outputs for the gaussian optimization
     g16_node = generate_calc_job_node(
-        entry_point_calc_job_gauss,
-        fixture_localhost,
-        name,
-        generate_g16_inputs(fixture_code),
+        entry_point_name=entry_point_calc_job_gauss,
+        computer=fixture_localhost,
+        test_name=name,
+        inputs=generate_g16_inputs(fixture_code),
         test_folder_type="workchains",
     )
     g16_node.store()
     wkchain.ctx.opt = g16_node
-    gaussian_folder = generate_workchain_folderdata(entry_point_name, gaussianopttest)
-    with gaussian_folder.open("aiida.wfx", "rb") as handle:
-        output_node = SinglefileData(file=handle)
-    output_node.base.links.add_incoming(
-        g16_node, link_type=LinkType.CREATE, link_label="wfx"
-    )
-    output_node.store()
+    # gaussian_folder = generate_workchain_folderdata(entry_point_name, gaussianopttest)
+    # gaussian_folder.base.links.add_incoming(
+    #     g16_node, link_type=LinkType.CREATE, link_label="retrieved"
+    # )
+    # gaussian_folder.store()
+    assert wkchain.classify_opt_wfx() is None
+    assert "opt_wfx" in wkchain.ctx
     # Run dry_run aim_reor
     aim_reor_inputs = wkchain.aim_reor()
     assert isinstance(aim_reor_inputs, AttributesFrozendict)
@@ -57,13 +57,16 @@ def test_default(
     aim_reor_node = generate_workchain_aimreor()
     wkchain.ctx.prereor_aim = aim_reor_node.node
     # dummy roughly tetrahedral methane string
-    structure_node = Str(
-        "C 0.0 0.0 0.0\nH-1.0 0.0 0.0\nH 1.0 1.0 0.0\nH 1.0 -1.0 1.0\nH 1.0 -1.0 -1.0"
+    f = io.StringIO(
+        "5\n\n C -0.1 2.0 -0.02\nH 0.3 1.0 -0.02\nH 0.3 2.5 0.8\nH 0.3 2.5 -0.9\nH -1.2 2.0 -0.02"
     )
+    structure_node = StructureData(ase=ase.io.read(f, format="xyz"))
+    f.close()
     structure_node.store()
     structure_node.base.links.add_incoming(
         aim_reor_node.node, link_type=LinkType.RETURN, link_label="rotated_structure"
     )
+
     # Test gaussian single point
     g16_sp_inputs = wkchain.g16_sp()
     assert isinstance(g16_sp_inputs, AttributesFrozendict)
@@ -76,13 +79,9 @@ def test_default(
         test_folder_type="workchains",
     )
     wkchain.ctx.sp = g16_sp_node
-    gaussian_folder = generate_workchain_folderdata(entry_point_name, gaussianopttest)
-    with gaussian_folder.open("aiida.wfx", "rb") as handle:
-        output_node = SinglefileData(file=handle)
-    output_node.base.links.add_incoming(
-        g16_sp_node, link_type=LinkType.CREATE, link_label="wfx"
-    )
-    output_node.store()
+
+    assert wkchain.classify_sp_wfx() is None
+    assert "sp_wfx" in wkchain.ctx
     # Test aim
     aim_inputs = wkchain.aim()
     assert isinstance(aim_inputs, AttributesFrozendict)