diff --git a/aiida_aimall/parsers.py b/aiida_aimall/parsers.py index 6533b33..271d402 100644 --- a/aiida_aimall/parsers.py +++ b/aiida_aimall/parsers.py @@ -327,8 +327,8 @@ def parse(self, **kwargs): self.logger.error( f"Found files '{files_retrieved}', expected to find '{files_expected}'" ) - # return self.exit_codes.ERROR_MISSING_OUTPUT_FILES - return + return self.exit_codes.ERROR_MISSING_OUTPUT_FILES + # return # parse output file self.logger.info(f"Parsing '{output_filename}'") @@ -356,7 +356,7 @@ def parse(self, **kwargs): ) self.outputs.output_parameters = Dict(out_dict) - return # ExitCode(0) + return ExitCode(0) def _parse_graph_descriptor(self, out_dict): """Get atomic, BCP, and VSCC properties of atom 1""" diff --git a/tests/conftest.py b/tests/conftest.py index feebcad..1c5aa6c 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -8,7 +8,7 @@ from collections.abc import Mapping import pytest -from aiida.orm import SinglefileData, Str +from aiida.orm import FolderData, SinglefileData, Str from aiida_aimall.data import AimqbParameters @@ -120,6 +120,28 @@ def _generate_parser(entry_point_name): return _generate_parser +@pytest.fixture +def generate_workchain_folderdata(): + """Generate FolderData of an AIM calculation""" + + def _generate_workchain_folderdata( + entry_point_name="base", + test_name=None, + ): + filepath_folder = None + + if test_name is not None: + basepath = os.path.dirname(os.path.abspath(__file__)) + filename = os.path.join(entry_point_name, test_name) + filepath_folder = os.path.join(basepath, "workchains", "fixtures", filename) + if filepath_folder: + retrieved = FolderData() + retrieved.base.repository.put_object_from_tree(filepath_folder) + return retrieved + + return _generate_workchain_folderdata + + @pytest.fixture def generate_calc_job_node(fixture_localhost): """Generate a mock `CalcJobNode` for testing parsers""" @@ -225,7 +247,6 @@ def _generate_calc_job_node( # pylint:disable=too-many-arguments if filepath_folder: retrieved = orm.FolderData() retrieved.base.repository.put_object_from_tree(filepath_folder) - print(retrieved.list_object_names()) # Remove files that are supposed to be only present in the retrieved temporary folder if retrieve_temporary: for filename in filenames: diff --git a/tests/parsers/test_aimqbgroupparser.py b/tests/parsers/test_aimqbgroupparser.py index add8aea..6f1a117 100644 --- a/tests/parsers/test_aimqbgroupparser.py +++ b/tests/parsers/test_aimqbgroupparser.py @@ -72,3 +72,31 @@ def test_aimqb_parser_group( # pylint:disable=too-many-arguments assert "cc_properties" in results_dict assert "graph_descriptor" in results_dict assert "group_descriptor" in results_dict + + +def test_group_empty_outfolder_returns_exitcode( # pylint:disable=too-many-arguments + fixture_localhost, + generate_calc_job_node, + generate_parser, + generate_aimqb_group_inputs, + fixture_code, + filepath_tests, +): + """Test an aimqb calculation""" + + name = "empty" + entry_point_calc_job = "aimall.aimqb" + entry_point_parser = "aimall.group" + node = generate_calc_job_node( + entry_point_calc_job, + fixture_localhost, + name, + generate_aimqb_group_inputs(fixture_code, filepath_tests), + ) + parser = generate_parser(entry_point_parser) + _, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert ( + calcfunction.exit_status + == node.process_class.exit_codes.ERROR_MISSING_OUTPUT_FILES.status + ) diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida.sum b/tests/workchains/fixtures/aimall.aimreor/default/aiida.sum new file mode 100644 index 0000000..6538899 --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida.sum @@ -0,0 +1,1073 @@ +AIMSum (Version 19.10.12, Standard) +Copyright (c) 1997-2019 by Todd A. Keith +AIMSum is a component of the AIMAll package ( http://aim.tkgristmill.com ) + +TP: 64-bit Mac OS X + +Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + +For additional references see: http://aim.tkgristmill.com/references.html + +Wfx File: /Users/chemlab/Desktop/junkCalculations/water_wb97xd_augccpvtz_qtaim.wfx +Sum File: /Users/chemlab/Desktop/junkCalculations/water_wb97xd_augccpvtz_qtaim.sum + +SumViz File: /Users/chemlab/Desktop/junkCalculations/water_wb97xd_augccpvtz_qtaim.sumviz + +Wfx Title: Title Card Required + +Total memory allocated for AIMSum = 0.273 Megabytes + +Atomic units (a.u.) used throughout, except where stated otherwise + +Model: Restricted SCF + +Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 10.0000000000 + Number of Alpha electrons (from MO Occs) = 5.0000000000 + Number of Beta electrons (from MO Occs) = 5.0000000000 + Number of electron pairs (N*(N-1)/2) = 45.0000000000 + Number of electron pairs (from Muller 2EDM) = 45.0000000000 + +Nuclear Charges and Cartesian Coordinates: +------------------------------------------------------------------------------- +Atom Charge X Y Z +------------------------------------------------------------------------------- +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + +Some Atomic Properties: +---------------------- + q(A) = Net Charge of Atom A + L(A) = Lagrangian of Atom A = -(1/4) Times Atomic Integral of the Laplacian of the Electron Density + K(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + K_Scaled(A) = K(A) * E(Mol)/K(Mol) = Approximation to Virial-Based Total Energy of Atom A. + |Mu_Intra(A)| = Magnitude of Intraatomic Dipole Moment of Atom A +-------------------------------------------------------------------------------------------------- +Atom A q(A) L(A) K(A) K_Scaled(A) |Mu_Intra(A)| +-------------------------------------------------------------------------------------------------- +O1 -1.1747184432E+00 -4.3195788416E-05 7.5289073480E+01 -7.5704238944E+01 3.4274473689E-01 +H2 5.8735826733E-01 2.2524336394E-05 3.6582843133E-01 -3.6784571383E-01 1.6583585088E-01 +H3 5.8735731041E-01 1.9317666689E-05 3.6582660956E-01 -3.6784388201E-01 1.6583602792E-01 +-------------------------------------------------------------------------------------------------- +Total -2.8654599997E-06 -1.3537853330E-06 7.6020728521E+01 -7.6439928540E+01 + +1st Largest |L(A)| = 4.3195788416E-05, atom O1 +2nd Largest |L(A)| = 2.2524336394E-05, atom H2 + +Molecular charge q(Mol) from the wfx file: 0.0000000000E+00 +Molecular energy E(Mol) from the wfx file: -7.6439927903E+01 +Molecular virial ratio (-V(Mol)/T(Mol)) from the wfx file: 2.0055142857E+00 +Full molecular virial ratio ((-V(Mol)+W(Mol))/T(Mol)) from the wfx file: 2.0055235461E+00 +Note. K_Scaled(A) = (1+V(Mol)/T(Mol))*K(A) = (E(Mol)/T(Mol))*K(A) + Only use K_Scaled(A) data with caution. + +N_AIMInt(SumA) = 10.000003 +N_Analytic(Mol) = 10.000000 + +G_AIMInt(SumA) = 76.020730 +G_Analytic(Mol) = 76.020728 + +K_AIMInt(SumA) = 76.020729 +K_Analytic(Mol) = 76.020728 + +L_AIMInt(SumA) = -0.000001 +L_Analytic(Mol) = 0.000000 + +VenT_AIMInt(SumA) = -199.102432 +VenT_Analytic(Mol) = -199.102420 + +Some Information About the Atomic Calculations: +---------------------------------------------- + Time(sec) = "Elapsed User Time", in Seconds, for Atom A by AIMInt and, if used, by TWOe + NProc = Number of Processors Used for AIMInt Job + BIM = Basin Integration Method + OAQ = Angular Quadrature Outside of Beta Sphere + ORQ = Multiple of Default for Radial Quadrature Outside of Beta Sphere + IAQ = Multiple of Default for Angular Quadrature Inside of Beta Sphere + IRQ = Multiple of Default for Radial Quadrature Inside of Beta Sphere + MIR = Maximum Integration Radius +------------------------------------------------------------------------------------------------------ +Atom A Time(sec) NProc BIM OAQ ORQ IAQ IRQ MIR +------------------------------------------------------------------------------------------------------ +O1 12 1 Proaim(5) 4500(GS4) 1.00 1.00 1.00 13.00 +H2 4 1 Proaim(5) 1800(GS4) 1.00 1.00 1.00 13.00 +H3 4 1 Proaim(5) 1800(GS4) 1.00 1.00 1.00 13.00 +------------------------------------------------------------------------------------------------------ +Total 20 +Note: Total wall clock time is less than total of atomic times if more than one atom + was calculated at a time + +Electron Density Critical Point Analysis of Molecular Structure: +--------------------------------------------------------------- + NACP = Nuclear Attractor Critical Point + NNACP = Non-Nuclear Attractor Critical Point + BCP = Bond Critical Point + RCP = Ring Critical Point + CCP = Cage Critical Point + Rho = Electron Density + GradRho = Gradient of Electron Density + HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order + HessRho_EigVecs = Eigenvectors of the Hessian of Rho + DelSqRho = Laplacian of Rho = Trace of Hessian of Rho + Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 + V = Virial Field = Potential Energy Density = Trace of Stress Tensor + G = Lagrangian Form of Kinetic Energy Density + K = Hamiltonian Form of Kinetic Energy Density + L = K - G = Lagrangian Density = (-1/4)DelSqRho + Vnuc = Electrostatic Potential from Nuclei + Ven = Electron-nuclear attractive contribution to Virial Field V + Vrep = V - Ven = Repulsive contribution to Virial Field V + DelSqV = Laplacian of V + DelSqVen = Laplacian of Ven + DelSqVrep = Laplacian of Vrep + DelSqG = Laplacian of G + DelSqK = Laplacian of K + Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order + Stress_EigVecs = Eigenvectors of Stress Tensor + -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor + ESP = Total Electrostatic Potential + ESPe = Electrostatic Potential from Electrons + ESPn = Electrostatic Potential from Nuclei + BP = Bond Path + BPL = Bond Path Length + GBL = Geometric Bond Length + GBL_I = Distance Between Nuclear Attractors + GBL_II = Distance Between Nuclei + GBL_III = Sum of Distances Between BCP and Nuclear Attractors + GBL_IV = Sum of Distances Between BCP and Nuclei + +CP# 1 Coords = 4.09450573683407E-23 -2.25987431398117E-22 2.19942960438395E-01 + Type = (3,-3) NACP O1 + Rho = 2.9775096721E+02 Rho at Nucleus = 2.9775093594E+02 + GradRho = 1.2325951644E-32 1.7413173696E-17 -5.6701310314E-12 + HessRho_EigVals = -1.1114974118E+06 -1.1114811591E+06 -1.1114625769E+06 + HessRho_EigVec1 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + HessRho_EigVec2 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 + HessRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + DelSqRho = -3.3344411477E+06 + Bond Ellipticity = NA + V = -8.3374312970E+05 + G = 6.6421384540E+01 + K = 8.3367670831E+05 + L = 8.3361028693E+05 + Vnuc = 1.0666227033E+06 + Ven = -3.1758794155E+08 + Vrep = 3.1675419842E+08 + DelSqV = 9.3226916501E+10 + DelSqVen = 3.5565906309E+12 + DelSqVrep = -3.4633637144E+12 + DelSqG = 3.1123174842E+09 + DelSqK = -9.6339233985E+10 + Stress_EigVals = -2.7791886701E+05 -2.7791361947E+05 -2.7791064321E+05 + Stress_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Stress_EigVec2 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 + Stress_EigVec3 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + -DivStress = -1.2104617791E-12 6.4451710758E-12 2.2887965395E+05 + ESP = -2.2338566226E+01 ESP at Nucleus = -2.2338566587E+01 + ESPe = -2.3444262764E+01 ESPe at Nucleus = -2.3444260337E+01 + ESPn = 1.1056965380E+00 ESPn at Nucleus = 1.1056937505E+00 + +CP# 2 Coords = 4.39908025021703E-20 1.39497045619066E+00 -8.50307781103390E-01 + Type = (3,-3) NACP H2 + Rho = 4.2651195466E-01 Rho at Nucleus = 4.1721957350E-01 + GradRho = 0.0000000000E+00 -9.0205620751E-16 2.4980018054E-16 + HessRho_EigVals = -8.2479412690E+00 -8.2324032424E+00 -6.5289489476E+00 + HessRho_EigVec1 = 0.0000000000E+00 5.9245283851E-01 8.0560513537E-01 + HessRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + HessRho_EigVec3 = 0.0000000000E+00 8.0560513537E-01 -5.9245283851E-01 + DelSqRho = -2.3009293459E+01 + Bond Ellipticity = NA + V = -5.8203851257E+00 + G = 3.4030880504E-02 + K = 5.7863542452E+00 + L = 5.7523233647E+00 + Vnuc = 2.4662810060E+01 + Ven = -1.0518983326E+01 + Vrep = 4.6985982003E+00 + DelSqV = 1.4003645203E+03 + DelSqVen = 5.6747383419E+02 + DelSqVrep = 8.3289068606E+02 + DelSqG = 1.0576784847E+02 + DelSqK = -1.5061323687E+03 + Stress_EigVals = -2.0919369900E+00 -2.0844180969E+00 -1.6440300388E+00 + Stress_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Stress_EigVec2 = 0.0000000000E+00 5.8547637275E-01 8.1068947011E-01 + Stress_EigVec3 = 0.0000000000E+00 8.1068947011E-01 -5.8547637275E-01 + -DivStress = -2.0045864503E-17 1.9685667737E+01 -1.4103922580E+01 + ESP = -9.9986921081E-01 ESP at Nucleus = -1.0032274307E+00 + ESPe = -5.9030876726E+00 ESPe at Nucleus = -5.7741685917E+00 + ESPn = 4.9032184618E+00 ESPn at Nucleus = 4.7709411609E+00 + +CP# 3 Coords = -1.72146736945251E-16 -1.39497045619066E+00 -8.50307781103390E-01 + Type = (3,-3) NACP H3 + Rho = 4.2651195466E-01 Rho at Nucleus = 4.1721957350E-01 + GradRho = 5.6237154376E-32 -7.7715611724E-16 3.6776137691E-16 + HessRho_EigVals = -8.2479412690E+00 -8.2324032424E+00 -6.5289489476E+00 + HessRho_EigVec1 = 0.0000000000E+00 -5.9245283851E-01 8.0560513537E-01 + HessRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + HessRho_EigVec3 = 0.0000000000E+00 8.0560513537E-01 5.9245283851E-01 + DelSqRho = -2.3009293459E+01 + Bond Ellipticity = NA + V = -5.8203851257E+00 + G = 3.4030880504E-02 + K = 5.7863542452E+00 + L = 5.7523233647E+00 + Vnuc = 2.4662810060E+01 + Ven = -1.0518983326E+01 + Vrep = 4.6985982003E+00 + DelSqV = 1.4003645203E+03 + DelSqVen = 5.6747383419E+02 + DelSqVrep = 8.3289068606E+02 + DelSqG = 1.0576784847E+02 + DelSqK = -1.5061323687E+03 + Stress_EigVals = -2.0919369900E+00 -2.0844180969E+00 -1.6440300388E+00 + Stress_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Stress_EigVec2 = 0.0000000000E+00 -5.8547637275E-01 8.1068947011E-01 + Stress_EigVec3 = 0.0000000000E+00 8.1068947011E-01 5.8547637275E-01 + -DivStress = -1.8636783207E-15 -1.9685667737E+01 -1.4103922580E+01 + ESP = -9.9986921081E-01 ESP at Nucleus = -1.0032274307E+00 + ESPe = -5.9030876726E+00 ESPe at Nucleus = -5.7741685917E+00 + ESPn = 4.9032184618E+00 ESPn at Nucleus = 4.7709411609E+00 + +CP# 4 Coords = 3.87827005269859E-19 1.15228936968740E+00 -6.69736533337040E-01 + Type = (3,-1) BCP H2 O1 + Rho = 3.7596561719E-01 + GradRho = 0.0000000000E+00 2.7755575616E-17 2.2204460493E-16 + HessRho_EigVals = -1.8938809495E+00 -1.8567291571E+00 1.0046615611E+00 + HessRho_EigVec1 = 0.0000000000E+00 6.0354747513E-01 7.9732706292E-01 + HessRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + HessRho_EigVec3 = 0.0000000000E+00 7.9732706292E-01 -6.0354747513E-01 + DelSqRho = -2.7459485455E+00 + Bond Ellipticity = 2.0009268626E-02 + V = -8.4203601403E-01 + G = 7.7774438829E-02 + K = 7.6426157521E-01 + L = 6.8648713638E-01 + Vnuc = 8.7125145168E+00 + Ven = -3.2756058976E+00 + Vrep = 2.4335698836E+00 + DelSqV = 1.2149866415E+01 + DelSqVen = 2.3924116565E+01 + DelSqVrep = -1.1774250150E+01 + DelSqG = 6.0468563364E+00 + DelSqK = -1.8196722751E+01 + Stress_EigVals = -5.4030146143E-01 -5.2582102492E-01 2.2408647231E-01 + Stress_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Stress_EigVec2 = 0.0000000000E+00 5.9636573420E-01 8.0271284472E-01 + Stress_EigVec3 = 0.0000000000E+00 8.0271284472E-01 -5.9636573420E-01 + -DivStress = -1.2816530352E-18 9.0804233551E-01 -6.7224956152E-01 + ESP = 1.9865569653E+00 + ESPe = -6.7259575515E+00 + ESPn = 8.7125145168E+00 + BPL = 1.7583055546E+00 = 3.0249243136E-01 + 1.4558131233E+00 + GBL_I = 1.7582318458E+00 + GBL_II = 1.8088191229E+00 + GBL_III = 1.7582715222E+00 = 3.0248981019E-01 + 1.4557817120E+00 + GBL_IV = 1.8088777740E+00 = 3.5309147822E-01 + 1.4557862958E+00 + +CP# 5 Coords = -1.47374938389424E-16 -1.15228936968740E+00 -6.69736533337040E-01 + Type = (3,-1) BCP O1 H3 + Rho = 3.7596561719E-01 + GradRho = -4.6222318665E-33 -2.7755575616E-17 1.5959455979E-16 + HessRho_EigVals = -1.8938809495E+00 -1.8567291571E+00 1.0046615611E+00 + HessRho_EigVec1 = 0.0000000000E+00 -6.0354747513E-01 7.9732706292E-01 + HessRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + HessRho_EigVec3 = 0.0000000000E+00 7.9732706292E-01 6.0354747513E-01 + DelSqRho = -2.7459485455E+00 + Bond Ellipticity = 2.0009268626E-02 + V = -8.4203601403E-01 + G = 7.7774438829E-02 + K = 7.6426157521E-01 + L = 6.8648713638E-01 + Vnuc = 8.7125145168E+00 + Ven = -3.2756058976E+00 + Vrep = 2.4335698836E+00 + DelSqV = 1.2149866415E+01 + DelSqVen = 2.3924116565E+01 + DelSqVrep = -1.1774250150E+01 + DelSqG = 6.0468563364E+00 + DelSqK = -1.8196722751E+01 + Stress_EigVals = -5.4030146143E-01 -5.2582102492E-01 2.2408647231E-01 + Stress_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Stress_EigVec2 = 0.0000000000E+00 -5.9636573420E-01 8.0271284472E-01 + Stress_EigVec3 = 0.0000000000E+00 8.0271284472E-01 5.9636573420E-01 + -DivStress = -1.3831624715E-16 -9.0804233551E-01 -6.7224956152E-01 + ESP = 1.9865569653E+00 + ESPe = -6.7259575515E+00 + ESPn = 8.7125145168E+00 + BPL = 1.7583055546E+00 = 1.4558131233E+00 + 3.0249243136E-01 + GBL_I = 1.7582318458E+00 + GBL_II = 1.8088191229E+00 + GBL_III = 1.7582715222E+00 = 1.4557817120E+00 + 3.0248981019E-01 + GBL_IV = 1.8088777740E+00 = 1.4557862958E+00 + 3.5309147822E-01 + +Number of NACPs = 3 +Number of NNACPs = 0 +Number of BCPs = 2 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + +Bond Path Angles and Corresponding Geometric Bond Angles: +-------------------------------------------------------- + BPA = A-B-C Bond Path Angle + GBA_I = A-B-C Geometric Bond Angle in Terms of Nuclear Attractors + GBA_II = A-B-C Geometric Bond Angle in Terms of Nuclei + GBA_III = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nuclear Attractor B + GBA_IV = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nucleus B +------------------------------------------------------------------------------------------------- +Atom A Atom B Atom C BPA GBA_I GBA_II GBA_III GBA_IV +------------------------------------------------------------------------------------------------- +H3 O1 H2 102.78796390 105.00763892 105.11071581 104.65673412 104.65626681 + +Total time for electron density critical point search, analysis and connectivity = 0 sec (NProc = 1) + +Virial-Based Atomic Energy Components: +------------------------------------- + Ee(A) = E(A) - W(A) = -T(A) + = Contribution of Atom A to Electronic Energy of Molecule. + Not additive to give molecular Ee unless molecular electronic virial theorem is satisfied. + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Ven(A) = Ven(A,Mol) = VenT(A) + = Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Molecule + VenO(A) = Ven(A,A) + = Attraction Energy Between Electron Density Distribution of Atom A and Nucleus of Atom A + Vee(A) = Vee(A,A) + Vee(A,A')/2 + = Two-Electron Interaction Energy of Atom A with Itself Plus Half of Two-Electron Interaction Energy + Between Atom A and Other Atoms of Molecule + Vnn(A) - W(A) = Contribution of Atom A to the Nuclear Repulsion Energy of Molecule Minus + the Nuclear Virial of Energy-Gradient-Based Forces on Nuclei of Molecule. + Calculation of Vnn(A) - W(A) assumes satisfaction of the atomic virial theorem: + 2T(A) + Ven(A) + Vee(A) + Vnn(A) - W(A) = 0 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A Ee(A) T(A) Ven(A) VenO(A) Vee(A) Vnn(A) - W(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.5289073480E+01 7.5289073480E+01 -1.9447694599E+02 -1.8458261287E+02 +H2 -3.6582843133E-01 3.6582843133E-01 -2.3127421537E+00 -6.9810025801E-01 +H3 -3.6582660956E-01 3.6582660956E-01 -2.3127439962E+00 -6.9809966949E-01 +-------------------------------------------------------------------------------------------------------------------- +Total -7.6020728521E+01 7.6020728521E+01 -1.9910243214E+02 -1.8597881280E+02 + +More Virial-Based Atomic Energy Components: +------------------------------------------ + E(A) = Ee(A) + W(A) + = T(A) + Ven(A) + Vee(A) + Vnn(A) = Contribution of Atom A to Total Energy E of Molecule + Not additive to give molecular E unless molecular virial theorem is satisfied. + Ee(A) = E(A) - W(A) = Contribution of Atom A to Electronic Energy of Molecule + Not additive to give molecular Ee unless molecular virial theorem is satisfied. + W(A) = Contribution of Atom A to Nuclear Virial of Energy-Gradient-Based Forces on Nuclei of Molecule + Vnn(A) = Contribution of Atom A to Nuclear Repulsion Energy of Molecule + Calculation of Vnn(A) assumes satisfaction of the atomic virial theorem: + 2T(A) + Ven(A) + Vee(A) + Vnn(A) - W(A) = 0 + VeeC(A) = Coulomb Part of Vee(A) + VeeX(A) = Exchange-Correlation Part of Vee(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A E(A) Ee(A) W(A) Vnn(A) VeeC(A) VeeX(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.5288506692E+01 -7.5289073480E+01 5.6678832500E-04 +H2 -3.6575983560E-01 -3.6582843133E-01 6.8595732339E-05 +H3 -3.6575801383E-01 -3.6582660956E-01 6.8595732339E-05 +-------------------------------------------------------------------------------------------------------------------- +Total -7.6020024541E+01 -7.6020728521E+01 7.0397978968E-04 + +IQA Atomic Energy Components: +---------------------------- + E_IQA(A) = Contribution of Atom A to Total Energy E of Molecule, Using IQA Additive Atomic Energy Definition + = T(A) + Vne(A,Mol)/2 + Ven(A,Mol)/2 + Vee(A) + Vnn(A,Mol)/2 + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Vne(A,Mol)/2 = Half of Attraction Energy Between Nucleus of Atom A and Electron Density Distribution of Molecule + Ven(A,Mol)/2 = Half of Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Molecule + Vee(A) = Vee(A,A) + Vee(A,A')/2 + = Two-Electron Interaction Energy of Atom A with Itself Plus Half of Two-Electron Interaction Energy + Between Atom A and Other Atoms of Molecule + Vnn(A,Mol)/2 = Vnn(A,A')/2 = Half of Repulsion Energy Between Nucleus of Atom A and Other Nuclei of Molecule + VeeC(A) = Coulomb Part of Vee(A) + VeeX(A) = Exchange-Correlation Part of Vee(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA(A) T(A) Vne(A,Mol)/2 Ven(A,Mol)/2 Vee(A) Vnn(A,Mol)/2 VeeC(A) VeeX(A) +-------------------------------------------------------------------------------------------------------------------------------------------------------- +O1 7.5289073480E+01 -9.3777041348E+01 -9.7238472997E+01 4.4227750021E+00 +H2 3.6582843133E-01 -2.8870842958E+00 -1.1563710769E+00 2.3854705805E+00 +H3 3.6582660956E-01 -2.8870842958E+00 -1.1563719981E+00 2.3854705805E+00 +-------------------------------------------------------------------------------------------------------------------------------------------------------- +Total 7.6020728521E+01 -9.9551209940E+01 -9.9551216072E+01 9.1937161631E+00 + +More IQA Atomic Energy Components: +--------------------------------- + Vneen(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + V_IQA(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + Vee(A,A) + Vee(A,A')/2 + Vnn(A,A')/2 + = VC_IQA(A) + VX_IQA(A) = Potential Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) + VC_IQA(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + VeeC(A,A) + VeeC(A,A')/2 + Vnn(A,A')/2 + = Coulomb Potential Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) - VeeX(A) + VX_IQA(A) = VeeX(A,A) + VeeX(A,A')/2 + = Exchange-Correlation Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) - VC_IQA(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A Vneen(A) V_IQA(A) VC_IQA(A) VX_IQA(A) +-------------------------------------------------------------------------------- +O1 -1.9101551434E+02 +H2 -4.0434553727E+00 +H3 -4.0434562939E+00 +-------------------------------------------------------------------------------- +Total -1.9910242601E+02 + +IQA Intraatomic ("Self") Energy Components: +------------------------------------------ + E_IQA_Intra(A) = T(A) + Vne(A,A) + Vee(A,A) + = Intraatomic ("Self") Contribution to E_IQA(A) + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Vne(A,A) = Attraction Energy Between Electron Density Distribution of Atom A and Nucleus of Atom A + Vee(A,A) = Two-electron Interaction Energy of Atom A With Itself + VeeC(A,A) = Coulomb Part of Vee(A,A) + VeeX(A,A) = Exchange-Correlation Part of Vee(A,A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA_Intra(A) T(A) Vne(A,A) Vee(A,A) VeeC(A,A) VeeX(A,A) +-------------------------------------------------------------------------------------------------------------------- +O1 7.5289073480E+01 -1.8458261287E+02 +H2 3.6582843133E-01 -6.9810025801E-01 +H3 3.6582660956E-01 -6.9809966949E-01 +-------------------------------------------------------------------------------------------------------------------- +Total 7.6020728521E+01 -1.8597881280E+02 + +IQA Atomic Contributions to Interatomic ("Interaction") Energy Components: +------------------------------------------------------------------------- + E_IQA_Inter(A) = E_IQA_Inter(A,A')/2 + = Vne(A,A')/2 + Ven(A,A')/2 + Vee(A,A')/2 + Vnn(A) + = Interatomic ("Interaction") Contribution to E_IQA(A) = E_IQA(A) - E_IQA_Intra(A) + Vne(A,A')/2 = Half of Attraction Energy Between Nucleus of Atom A and Electron Density Distribution of Other Atoms in Molecule + = (1/2)[Vne(A,Mol) - Vne(A,A)] + Ven(A,A')/2 = Half of Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Other Atoms in Molecule + = (1/2)[Ven(A,Mol) - Ven(A,A)] + Vee(A,A')/2 = Half of Two-electron Interaction Energy Between Atom A and Other Atoms of Molecule + = Vee(A) - Vee(A,A) + Vnn(A) = Vnn(A,Mol)/2 = Vnn(A,A')/2 = Half of Repulsion Energy Between Nucleus of Atom A and Other Nuclei of Molecule + VeeC(A,A')/2 = Coulomb Part of Vee(A,A')/2 + VeeX(A,A')/2 = Exchange-Correlation Part of Vee(A,A')/2 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA_Inter(A) Vne(A,A')/2 Ven(A,A')/2 Vee(A,A')/2 Vnn(A) VeeC(A,A')/2 VeeX(A,A')/2 +-------------------------------------------------------------------------------------------------------------------------------------- +O1 -1.4857349126E+00 -4.9471665612E+00 4.4227750021E+00 +H2 -2.5380341668E+00 -8.0732094785E-01 2.3854705805E+00 +H3 -2.5380344611E+00 -8.0732216333E-01 2.3854705805E+00 +-------------------------------------------------------------------------------------------------------------------------------------- +Total -6.5618035405E+00 -6.5618096724E+00 9.1937161631E+00 + +More IQA Atomic Contributions to Interatomic ("Interaction") Energy Components: +------------------------------------------------------------------------------ + Vneen(A,A')/2 = Vne(A,A')/2 + Ven(A,A')/2 + V_IQA_Inter(A) = Vne(A,A')/2 + Ven(A,A')/2 + Vee(A,A')/2 + Vnn(A,A')/2 + = VC_IQA_Inter(A) + VX_IQA_Inter(A) + = Potential Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) + VC_IQA_Inter(A) = Vne(A,A')/2 + Ven(A,A')/2 + VeeC(A,A')/2 + Vnn(A,A')/2 + = Coulomb Potential Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) - VeeX(A,A')/2 + VX_IQA_Inter(A) = VeeX(A,A')/2 + = Exchange-Correlation Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) - VC_IQA_Inter(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A Vneen(A,A')/2 V_IQA_Inter(A) VC_IQA_Inter(A) VX_IQA_Inter(A) +-------------------------------------------------------------------------------- +O1 -6.4329014738E+00 +H2 -3.3453551147E+00 +H3 -3.3453566244E+00 +-------------------------------------------------------------------------------- +Total -1.3123613213E+01 + +Atomic Electron Populations, Localization and Delocalization Data: +----------------------------------------------------------------- + N(A) = Average Number of Electrons in Atom A + LI(A) = Electron Localization Index of Atom A = Average Number of Electrons Localized in Atom A + %Loc(A) = 100 * LI(A) / N(A) + = Percentage of Average Number of Electrons in Atom A that are Localized in Atom A + DI(A,A')/2 = Electron Delocalization Index of Atom A = Average Number of Electrons in Atom A + that are Delocalized (Shared) Between Atom A and Other Atoms of Molecule + = N(A) - LI(A) + %Deloc(A,A') = 100 * (DI(A,A')/2) / N(A) + = Percentage of Average Number of Electrons in Atom A That are Shared With Other + Atoms of Molecule +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +-------------------------------------------------------------------------------------------------- +Atom A N(A) LI(A) %Loc(A) DI(A,A')/2 %Deloc(A,A') +-------------------------------------------------------------------------------------------------- +O1 9.1747184432E+00 8.5060280646E+00 9.2711597825E+01 6.6869037859E-01 7.2884021753E+00 +H2 4.1264173280E-01 7.4355650011E-02 1.8019420747E+01 3.3828608279E-01 8.1980579253E+01 +H3 4.1264268980E-01 7.4355921276E-02 1.8019444695E+01 3.3828676852E-01 8.1980555305E+01 +-------------------------------------------------------------------------------------------------- +Total 1.0000002866E+01 8.6547396359E+00 8.6547371556E+01 1.3452632299E+00 1.3452628444E+01 + +More Atomic Electron Populations, Localization and Delocalization Data: +---------------------------------------------------------------------- + N(A) = Average Number of Electrons in Atom A + = LI(A) + DI(A,A')/2 = LI(A) + DI_Bond(A,A')/2 + DI_NonBond(A,A')/2 + LI(A) = Electron Localization Index of Atom A = Average Number of Electrons Localized in Atom A + DI(A,A')/2 = Electron Delocalization Index of Atom A = Average Number of Electrons in Atom A that + are Delocalized (Shared) Between Atom A and Other Atoms of Molecule + = N(A) - LI(A) = DI_Bond(A,A')/2 + DI_NonBond(A,A')/2 + DI_Bond(A,A')/2 = Bonding Contribution to DI(A,A')/2 = Average Number of Electrons in Atom A that + are Shared With Atoms to Which Atom A is Bonded + DI_NonBond(A,A')/2 = Non-Bonding Contribution to DI(A,A')/2 = Average Number of Electrons in Atom A + that are Shared with Atoms to Which Atom A is NOT bonded + = DI(A,A')/2 - DI_Bond(A,A')/2 +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +----------------------------------------------------------------------------------------------------- +Atom A N(A) LI(A) DI(A,A')/2 DI_Bond(A,A')/2 DI_NonBond(A,A')/2 +----------------------------------------------------------------------------------------------------- +O1 9.1747184432E+00 8.5060280646E+00 6.6869037859E-01 6.6869280128E-01 -2.4226868078E-06 +H2 4.1264173280E-01 7.4355650011E-02 3.3828608279E-01 3.3434616672E-01 3.9399160664E-03 +H3 4.1264268980E-01 7.4355921276E-02 3.3828676852E-01 3.3434663455E-01 3.9401339691E-03 +----------------------------------------------------------------------------------------------------- +Total 1.0000002866E+01 8.6547396359E+00 1.3452632299E+00 1.3373856026E+00 7.8776273487E-03 + +Atomic Electron Pair Contributions: +---------------------------------- + D2(A,A) = Average Number of Electron Pairs Formed in Atom A + = (1/2)[N(A) * N(A) - LI(A)] + D2(A,A') = Half of Average Number of Electron Pairs Formed + Between Atom A and Other Atoms of Molecule + = (1/2)[N(A) * N(A') - DI(A,A') / 2] + D2(A,Mol) = D2(A,A) + D2(A,A') +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +-------------------------------------------------------------- +Atom A D2(A,A) D2(A,A') D2(A,Mol) +-------------------------------------------------------------- +O1 3.7834715224E+01 3.4515177707E+00 4.1286232994E+01 +H2 4.7958774819E-02 1.8089290228E+00 1.8568877976E+00 +H3 4.7959034085E-02 1.8089330700E+00 1.8568921041E+00 +-------------------------------------------------------------- +Total 3.7930633033E+01 7.0693798635E+00 4.5000012896E+01 + +Diatomic Electron Pair Contributions and Delocalization Data: +------------------------------------------------------------ + 2*D2(A,B) = 2*D2(B,A) = Average Number of Electron Pairs Formed Between Atoms A and B + = N(A) * N(B) - DI(A,B) / 2 + DI(A,B) = DI(B,A) = Electron Delocalization Index. Average Number of Electrons Delocalized + (Shared) Between Atoms A and B. Bond Index When Atoms A and B Connected by a Bond Path + %Deloc(A,B) = 100 * (DI(A,B)/2) / N(A) + = Percentage of Average Number of Electrons in Atom A That are Shared With Atom B + %Deloc(B,A) = 100 * (DI(A,B)/2) / N(B) + = Percentage of Average Number of Electrons in Atom B That are Shared With Atom A +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +---------------------------------------------------------------------------------------------------- +Atom A Atom B 2*D2(A,B) DI(A,B) %Deloc(A,B) %Deloc(B,A) +---------------------------------------------------------------------------------------------------- +O1 H2 3.4515255496E+00 6.6869233345E-01 3.6442117411E+00 8.1025776151E+01 (Bonded) +O1 H3 3.4515338620E+00 6.6869326911E-01 3.6442168403E+00 8.1025701610E+01 (Bonded) +H2 H3 1.6633334794E-01 7.8804932032E-03 9.5488320459E-01 9.5488099002E-01 + + +Areas of Interatomic Surfaces: +----------------------------- + Area_IAS(A|B),0.0004 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.0004 + Area_IAS(A|B),0.001 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.001 + Area_IAS(A|B),0.002 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.002 +----------------------------------------------------------------------------------------- +Atom A Atom B Area_IAS(A|B),0.0004 Area_IAS(A|B),0.001 Area_IAS(A|B),0.002 +----------------------------------------------------------------------------------------- +O1 H2 2.7553521354E+01 2.1561121067E+01 1.7414252166E+01 +O1 H3 2.7553521354E+01 2.1561121067E+01 1.7414252166E+01 +----------------------------------------------------------------------------------------- +O1 Total 5.5107042708E+01 4.3122242134E+01 3.4828504332E+01 + +H2 O1 2.7553521354E+01 2.1561121067E+01 1.7414252166E+01 +----------------------------------------------------------------------------------------- +H2 Total 2.7553521354E+01 2.1561121067E+01 1.7414252166E+01 + +H3 O1 2.7553521354E+01 2.1561121067E+01 1.7414252166E+01 +----------------------------------------------------------------------------------------- +H3 Total 2.7553521354E+01 2.1561121067E+01 1.7414252166E+01 + +----------------------------------------------------------------------------------------- +Total Total 1.1021408542E+02 8.6244484268E+01 6.9657008664E+01 + + +Some Properties of Interatomic Surfaces: +--------------------------------------- + N_IAS(A|B) = Integral of Electron Density Rho(r) Over Interatomic Surface Between Atoms A and B + G_IAS(A|B) = Integral of Lagrangian Kinetic Energy Density G(r) Over Interatomic Surface Between Atoms A and B + K_IAS(A|B) = Integral of Hamiltonian Kinetic Energy Density K(r) Over Interatomic Surface Between Atoms A and B + L_IAS(A|B) = Integral of Lagrangian Density L(r) Over Interatomic Surface Between Atoms A and B + DelSqRho_IAS(A|B) = Integral of Laplacian of Electron Density DelSqRho(r) Over Interatomic Surface Between Atoms A and B + V_IAS(A|B) = Integral of Virial Field V(r) Over Interatomic Surface Between Atoms A and B +------------------------------------------------------------------------------------------------------------------------------ +Atom A Atom B N_IAS(A|B) G_IAS(A|B) K_IAS(A|B) L_IAS(A|B) DelSqRho_IAS(A|B) V_IAS(A|B) +------------------------------------------------------------------------------------------------------------------------------ +O1 H2 7.3547560811E-01 5.6536788545E-01 5.5729933538E-01 -8.0685500646E-03 3.2274200258E-02 -1.1226672208E+00 +O1 H3 7.3547560811E-01 5.6536788545E-01 5.5729933538E-01 -8.0685500646E-03 3.2274200258E-02 -1.1226672208E+00 +------------------------------------------------------------------------------------------------------------------------------ +O1 Total 1.4709512162E+00 1.1307357709E+00 1.1145986708E+00 -1.6137100129E-02 6.4548400516E-02 -2.2453344416E+00 + +H2 O1 7.3547560811E-01 5.6536788545E-01 5.5729933538E-01 -8.0685500646E-03 3.2274200258E-02 -1.1226672208E+00 +------------------------------------------------------------------------------------------------------------------------------ +H2 Total 7.3547560811E-01 5.6536788545E-01 5.5729933538E-01 -8.0685500646E-03 3.2274200258E-02 -1.1226672208E+00 + +H3 O1 7.3547560811E-01 5.6536788545E-01 5.5729933538E-01 -8.0685500646E-03 3.2274200258E-02 -1.1226672208E+00 +------------------------------------------------------------------------------------------------------------------------------ +H3 Total 7.3547560811E-01 5.6536788545E-01 5.5729933538E-01 -8.0685500646E-03 3.2274200258E-02 -1.1226672208E+00 + +------------------------------------------------------------------------------------------------------------------------------ +Total Total 2.9419024324E+00 2.2614715418E+00 2.2291973415E+00 -3.2274200258E-02 1.2909680103E-01 -4.4906688832E+00 + + +IsoDensity Surface Data: +----------------------- + IDS = IsoDensity Surface = Isosurface of the Electron Density Distribution + Area_IDS(A) = Surface Area of Atom A's Part of IDS + ESP = Total Electrostatic Potential + ESP_Int_IDS(A) = Surface Integral of ESP Over Atom A's Part of IDS + ESP_Max_IDS(A) = Maximum Value of ESP on Atom A's Part of IDS + ESP_Min_IDS(A) = Minimum Value of ESP on Atom A's Part of IDS + ESP_Avg_IDS(A) = Average Value of ESP on Atom A's Part of IDS + ESP_MAD_IDS(A) = Mean Absolute Deviation of ESP on Atom A's Part of IDS + ESP_Var_IDS(A) = Variance of ESP on Atom A's Part of IDS + |ESP|_Int_IDS(A) = Surface Integral of |ESP| Over Atom A's Part of IDS + ESP*ESP_Int_IDS(A) = Surface Integral of ESP*ESP Over Atom A's Part of IDS + Area_ESP+_IDS(A) = Surface Area of Positive ESP Regions of Atom A's Part of IDS + ESP+_Int_IDS(A) = Surface Integral of ESP Over Positive ESP Regions of Atom A's Part of IDS + Area_ESP-_IDS(A) = Surface Area of Negative ESP Regions of Atom A's Part of IDS + ESP-_Int_IDS(A) = Surface Integral of ESP Over Negative ESP Regions of Atom A's Part of IDS + ESP+_Min_IDS(A) = Minimum Value of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_Avg_IDS(A) = Average Value of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_MAD_IDS(A) = Mean Absolute Deviation of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_Var_IDS(A) = Variance of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+*ESP+_Int_IDS(A) = Surface Integral of ESP*ESP Over Positive Regions of Atom A's Part of IDS + ESP-_Min_IDS(A) = Minimum Value of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_Avg_IDS(A) = Average Value of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_MAD_IDS(A) = Mean Absolute Deviation of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_Var_IDS(A) = Variance of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-*ESP-_Int_IDS(A) = Surface Integral of ESP*ESP Over Negative Regions of Atom A's Part of IDS + +0.0004 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 1.4477801196E+02 +H2 2.7346884447E+01 +H3 2.7358270290E+01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 1.9948316670E+02 + +0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 1.1824107495E+02 -1.8087572763E+00 4.5516691428E-02 -5.2695866921E-02 -1.5297199193E-02 2.3526288610E-02 7.4427341943E-04 +H2 2.2237452414E+01 1.1293082500E+00 7.1511075912E-02 2.5880300139E-02 5.0784065951E-02 1.0213774670E-02 1.4539396128E-04 +H3 2.2085115210E+01 1.1243485974E+00 7.1558339555E-02 2.5616958159E-02 5.0909790904E-02 1.0157145515E-02 1.4409893922E-04 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 1.6256364257E+02 4.4489957110E-01 7.1558339555E-02 -5.2695866921E-02 2.7367716671E-03 1.4484288545E-03 + +0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------- +Atom A |ESP|_Int_IDS(A) ESP*ESP_Int_IDS(A) Area_ESP+_IDS(A) ESP+_Int_IDS(A) Area_ESP-_IDS(A) ESP-_Int_IDS(A) +-------------------------------------------------------------------------------------------------------------------------- +O1 3.2203780740E+00 1.1567260952E-01 3.6609565710E+01 7.0581039883E-01 8.1631509236E+01 -2.5145676751E+00 +H2 1.1293082500E+00 6.0584055942E-02 2.2237452414E+01 1.1293082500E+00 0.0000000000E+00 NULL +H3 1.1243485974E+00 6.0422793672E-02 2.2085115210E+01 1.1243485974E+00 0.0000000000E+00 NULL +-------------------------------------------------------------------------------------------------------------------------- +Total 5.4740349214E+00 2.3667945913E-01 8.0932133334E+01 2.9594672462E+00 8.1631509236E+01 -2.5145676751E+00 + +0.001 IsoDensity Surface: +----------------------------------------------------------------------------------------------------------- +Atom A ESP+_Min_IDS(A) ESP+_Avg_IDS(A) ESP+_MAD_IDS(A) ESP+_Var_IDS(A) ESP+*ESP+_Int_IDS(A) +----------------------------------------------------------------------------------------------------------- +O1 4.9491393717E-05 1.9279398298E-02 1.0295853079E-02 1.5110176175E-04 1.9139369677E-02 +H2 2.5880300139E-02 5.0784065951E-02 1.0213774670E-02 1.4539396128E-04 6.0584055942E-02 +H3 2.5616958159E-02 5.0909790904E-02 1.0157145515E-02 1.4409893922E-04 6.0422793672E-02 +----------------------------------------------------------------------------------------------------------- +Total 4.9491393717E-05 3.6567270926E-02 3.9448581653E-04 1.4014621929E-01 + +0.001 IsoDensity Surface: +----------------------------------------------------------------------------------------------------------- +Atom A ESP-_Max_IDS(A) ESP-_Avg_IDS(A) ESP-_MAD_IDS(A) ESP-_Var_IDS(A) ESP-*ESP-_Int_IDS(A) +----------------------------------------------------------------------------------------------------------- +O1 -4.4734214251E-05 -3.0803885640E-02 1.3194038104E-02 2.3366938720E-04 9.6533239839E-02 +H2 NULL NULL NULL NULL NULL +H3 NULL NULL NULL NULL NULL +----------------------------------------------------------------------------------------------------------- +Total -4.4734214251E-05 -3.0803885640E-02 2.3366938723E-04 9.6533239839E-02 + +0.002 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 9.9917335473E+01 +H2 1.8045315467E+01 +H3 1.8291687086E+01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 1.3625433803E+02 + + +Atomic Surface Area and Volume Data: +----------------------------------- + Area(A) = Area_IAS(A|Total) + Area_IDS(A) + Vol(A) = Volume Bounded by Interatomic Surfaces (IASs) of Atom A and by an + Isosurface of the Electron Density Distribution (IsoDensity Surface) + N(Vol(A)) = Average Number of Electrons in Vol(A) + N(Vol(A))/Vol(A) = Average Electron Density in Vol(A) + %N(Vol(A)) = 100 * N(Vol(A)) / N(A) + = Percentage of Atom A's Electron Population in Vol(A) + +IASs and 0.0004 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.9988505467E+02 2.0250607342E+02 9.1418035846E+00 4.5143355110E-02 9.9641243938E+01 +H2 5.4900405801E+01 3.0732150655E+01 4.0666159738E-01 1.3232448388E-02 9.8550768181E+01 +H3 5.4911791644E+01 3.0707407034E+01 4.0665208782E-01 1.3242801236E-02 9.8548235090E+01 +-------------------------------------------------------------------------------------------------- +Total 3.0969725211E+02 2.6394563111E+02 9.9551172698E+00 3.7716544987E-02 9.9551144169E+01 + +IASs and 0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.6136331709E+02 1.5034708131E+02 9.1081190611E+00 6.0580617739E-02 9.9274098900E+01 +H2 4.3798573481E+01 2.1544235456E+01 4.0072355773E-01 1.8600036123E-02 9.7111737860E+01 +H3 4.3646236277E+01 2.1579882688E+01 4.0076546383E-01 1.8571253126E-02 9.7121668199E+01 +-------------------------------------------------------------------------------------------------- +Total 2.4880812684E+02 1.9347119945E+02 9.9096080827E+00 5.1220068468E-02 9.9096052428E+01 + +IASs and 0.002 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.3474583981E+02 1.1637813325E+02 9.0596403928E+00 7.7846586292E-02 9.8745704829E+01 +H2 3.5459567633E+01 1.5939496061E+01 3.9269581466E-01 2.4636651821E-02 9.5166286774E+01 +H3 3.5705939252E+01 1.5921456491E+01 3.9264894999E-01 2.4661622523E-02 9.5154708879E+01 +-------------------------------------------------------------------------------------------------- +Total 2.0591134669E+02 1.4823908580E+02 9.8449851575E+00 6.6412883648E-02 9.8449823361E+01 + +Bond Contributions to Atomic Net Charges: +---------------------------------------- + q(A|B) = Contribution of Bond Between Atom A and Atom B to q(A) + q(A)* = Sum of q(A|B) Over all B + q(A) = Net Charge of Atom A +------------------------------------------------------------------------ +Atom A Atom B q(A|B) q(A)* q(A) +------------------------------------------------------------------------ +O1 H2 -5.8735941351E-01 +O1 H3 -5.8735845659E-01 +O1 -1.1747178701E+00 -1.1747184432E+00 +H2 O1 5.8735884042E-01 +H2 5.8735884042E-01 5.8735826733E-01 +H3 O1 5.8735788350E-01 +H3 5.8735788350E-01 5.8735731041E-01 + +Atomic Dipole Moments: +--------------------- + Mu_Intra(A) = Intraatomic Dipole Moment Contribution of Atom A + Mu_Bond(A) = Bonding Dipole Moment Contribution of Atom A + Mu(A) = Mu_Intra(A) + Mu_Bond(A) + = Total Dipole Moment Contribution of Atom A + +Atom A Mu_Intra_X(A) Mu_Bond_X(A) Mu_X(A) +------------------------------------------------------------- +O1 -4.2192886690E-06 -8.6334122511E-17 -4.2192886691E-06 +H2 4.1867021357E-06 -2.2779362010E-19 4.1867021357E-06 +H3 6.4034334619E-06 -1.6737402351E-17 6.4034334619E-06 +------------------------------------------------------------- +Total 6.3708469286E-06 -1.0329931848E-16 6.3708469285E-06 + +Atom A Mu_Intra_Y(A) Mu_Bond_Y(A) Mu_Y(A) +------------------------------------------------------------- +O1 2.3790734763E-05 1.1026487439E-06 2.4893383507E-05 +H2 -1.2501802845E-01 1.6669628594E-01 4.1678257492E-02 +H3 1.2501944315E-01 -1.6669601436E-01 -4.1676571211E-02 +------------------------------------------------------------- +Total 2.5205434763E-05 1.3742289074E-06 2.6579663670E-05 + +Atom A Mu_Intra_Z(A) Mu_Bond_Z(A) Mu_Z(A) +------------------------------------------------------------- +O1 3.4274473604E-01 -1.0451312108E+00 -7.0238647472E-01 +H2 1.0895880865E-01 -1.2338371671E-01 -1.4424908059E-02 +H3 1.0895745477E-01 -1.2338351569E-01 -1.4426060923E-02 +------------------------------------------------------------- +Total 5.6066099946E-01 -1.2918984432E+00 -7.3123744371E-01 + +Atom A |Mu_Intra(A)| |Mu_Bond(A)| |Mu(A)| +------------------------------------------------------------- +O1 3.4274473689E-01 1.0451312108E+00 7.0238647518E-01 +H2 1.6583585088E-01 2.0739140121E-01 4.4103912951E-02 +H3 1.6583602792E-01 2.0739106333E-01 4.4102696774E-02 +------------------------------------------------------------- +Total 5.6066100006E-01 1.2918984432E+00 7.3123744422E-01 + +Bond Contributions to Atomic Dipole Moments: +------------------------------------------- + Mu_Bond(A|B) = Contribution of Bond Between Atom A and Atom B to Mu_Bond(A) + Mu_Bond(A) = Sum of Mu_Bond(A|B) Over All B + = Total Bonding Dipole Moment Contribution of Atom A + +Atom A Atom B Mu_Bond_X(A|B) Mu_Bond_X(A) +------------------------------------------------------ +O1 H2 2.2779384236E-19 +O1 H3 -8.6561916353E-17 +O1 -8.6334122511E-17 +H2 O1 -2.2779362010E-19 +H2 -2.2779362010E-19 +H3 O1 -1.6737402351E-17 +H3 -1.6737402351E-17 + +Atom A Atom B Mu_Bond_Y(A|B) Mu_Bond_Y(A) +------------------------------------------------------ +O1 H2 6.7680800838E-01 +O1 H3 -6.7680690573E-01 +O1 1.1026487439E-06 +H2 O1 1.6669628594E-01 +H2 1.6669628594E-01 +H3 O1 -1.6669601436E-01 +H3 -1.6669601436E-01 + +Atom A Atom B Mu_Bond_Z(A|B) Mu_Bond_Z(A) +------------------------------------------------------ +O1 H2 -5.2256603106E-01 +O1 H3 -5.2256517970E-01 +O1 -1.0451312108E+00 +H2 O1 -1.2338371671E-01 +H2 -1.2338371671E-01 +H3 O1 -1.2338351569E-01 +H3 -1.2338351569E-01 + +Atom A Atom B |Mu_Bond(A|B)| |Mu_Bond(A)| +------------------------------------------------------ +O1 H2 8.5506978489E-01 +O1 H3 8.5506839181E-01 +O1 1.0451312108E+00 +H2 O1 2.0739140121E-01 +H2 2.0739140121E-01 +H3 O1 2.0739106333E-01 +H3 2.0739106333E-01 + +Atomic Traceless Quadrupole Moment Tensors: +------------------------------------------ + Q(A) = Traceless Form of Quadrupole Moment Tensor of Atom A's Electronic Charge + Density Distribution, Using the Nucleus of Atom A as Origin + Q_XX(A) = -[3(A) - (A)] + Q_XY(A) = -3(A) + Q_XZ(A) = -3(A) + Q_YY(A) = -[3(A) - (A)] + Q_YZ(A) = -3(A) + Q_ZZ(A) = -[3(A) - (A)] +-------------------------------------------------------------------------------------------------------------------- +Atom A Q_XX(A) Q_XY(A) Q_XZ(A) Q_YY(A) Q_YZ(A) Q_ZZ(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -1.1880628040E+00 8.0966503550E-05 3.1207343532E-06 1.1939054735E+00 -5.3510024154E-05 -5.8426695264E-03 +H2 3.2309986760E-02 -2.3572765179E-06 -2.5504869791E-05 6.1306534204E-03 5.2660842336E-02 -3.8440640180E-02 +H3 3.2315349624E-02 1.4856857963E-06 -3.3476902394E-05 6.1304159857E-03 -5.2655383570E-02 -3.8445765609E-02 + +Eigenvalues and Eigenvectors of Atomic Traceless Quadrupole Moment Tensors: +-------------------------------------------------------------------------- + Q_EigVal_n(A) = nth Eigenvalue of Q(A) + Q_EigVec_n_X(A) = X Component of the nth Eigenvector of Q(A) + Q_EigVec_n_Y(A) = Y Component of the nth Eigenvector of Q(A) + Q_EigVec_n_Z(A) = Z Component of the nth Eigenvector of Q(A) +-------------------------------------------------------------------------------------------- +Atom A n Q_EigVal_n(A) Q_EigVec_n_X(A) Q_EigVec_n_Y(A) Q_EigVec_n_Z(A) +------------------------------------------------------------------------------------------------ +O1 1 -1.1880628067E+00 9.9999999942E-01 -3.3991487422E-05 -2.6412620900E-06 +O1 2 -5.8426719048E-03 2.6427781387E-06 4.4600869215E-05 9.9999999900E-01 +O1 3 1.1939054786E+00 3.3991369585E-05 9.9999999843E-01 -4.4600959021E-05 +H2 1 -7.3337287843E-02 1.8891500371E-04 -5.5239028681E-01 8.3358558969E-01 +H2 2 3.2309960966E-02 9.9999828646E-01 1.6394630152E-03 8.5979025314E-04 +H2 3 4.1027326876E-02 -1.8415725288E-03 8.3358399888E-01 5.5238964999E-01 +H3 1 -7.3335897978E-02 2.5637123044E-04 5.5235834911E-01 8.3360673488E-01 +H3 2 3.2315311852E-02 9.9999739881E-01 -2.0309084499E-03 1.0381618080E-03 +H3 3 4.1020586126E-02 2.2664163041E-03 8.3360430036E-01 -5.5235743299E-01 + +Atomic Radial Moments: +--------------------- + R-2(A) = (A) + R-1(A) = (A) + R0(A) = (A) = N(A) + R+1(A) = (A) + R+2(A) = (A) +-------------------------------------------------------------------------------------------------- +Atom A R-2(A) R-1(A) R0(A) R+1(A) R+2(A) +-------------------------------------------------------------------------------------------------- +O1 2.5613682739E+02 2.3072826609E+01 9.1747184432E+00 9.5495966556E+00 1.5027583062E+01 +H2 2.2134696236E+00 6.9810025801E-01 4.1264173267E-01 3.8070222246E-01 5.0585123717E-01 +H3 2.2134663729E+00 6.9809966949E-01 4.1264268959E-01 3.8070417559E-01 5.0585389251E-01 + +Atomic Radial Distortion Moments: +-------------------------------- + Dot = x*(dRho/dx) + y*(dRho/dy) + z*(dRho/dz) + GR-2(A) = (A) + GR-1(A) = (A) + GR0(A) = (A) + GR+1(A) = (A) + GR+2(A) = (A) +-------------------------------------------------------------------------------------------------- +Atom A GR-2(A) GR-1(A) GR0(A) GR+1(A) GR+2(A) +-------------------------------------------------------------------------------------------------- +O1 -2.5559491368E+02 -4.5202939251E+01 -2.5835197055E+01 -3.5056018316E+01 -6.9001105189E+01 +H2 -1.4300737562E+00 -9.2392736386E-01 -8.9369731932E-01 -1.2005077705E+00 -2.1256665426E+00 +H3 -1.4300730608E+00 -9.2393031123E-01 -8.9370265773E-01 -1.2005164587E+00 -2.1256871244E+00 + +Atomic Electronic Spin Populations: +---------------------------------- + N_alpha(A) = Average number of Alpha electrons in Atom A + N_beta(A) = Average number of Beta electrons in Atom A + N_total(A) = N_alpha(A) + N_beta(A) + N_spin(A) = N_alpha(A) - N_beta(A) +-------------------------------------------------------------------------------- +Atom A N_alpha(A) N_beta(A) N_total(A) N_spin(A) +-------------------------------------------------------------------------------- +O1 4.5873592216E+00 4.5873592216E+00 9.1747184432E+00 0.0000000000E+00 +H2 2.0632086634E-01 2.0632086634E-01 4.1264173267E-01 0.0000000000E+00 +H3 2.0632134480E-01 2.0632134480E-01 4.1264268959E-01 0.0000000000E+00 +-------------------------------------------------------------------------------- +Total 5.0000014327E+00 5.0000014327E+00 1.0000002865E+01 0.0000000000E+00 + + +Atomic Sources of Electron Density at Electron Density CPs: +---------------------------------------------------------- + r = Position of Electron Density Critical Point + Rho(r,A) = Source Contribution of Atom A to Electron Density at r + %Rho(r,A) = Percentage of Total Source Electron Density at r from Atom A's Source Contribution + %Rho(r,A)* = Percentage of Analytic Electron Density at r from Atom A's Source Contribution + +CP# 1 (3,-3) NACP O1 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 2.9772562122E+02 9.9991477030E+01 9.9991487521E+01 +H2 1.2688850460E-02 4.2615643696E-03 4.2615648167E-03 +H3 1.2688379118E-02 4.2614060689E-03 4.2614065160E-03 +-------------------------------------------------------------- +Total 2.9775099845E+02 1.0000000000E+02 1.0000001049E+02 +Analytic 2.9775096721E+02 +Error 3.1239577993E-05 + +CP# 2 (3,-3) NACP H2 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 1.2425556918E-01 2.9142538740E+01 2.9132962821E+01 +H2 2.9718981466E-01 6.9702032222E+01 6.9679128900E+01 +H3 4.9264236770E-03 1.1554290387E+00 1.1550493774E+00 +-------------------------------------------------------------- +Total 4.2637180752E-01 1.0000000000E+02 9.9967141099E+01 +Analytic 4.2651195466E-01 +Error -1.4014714300E-04 + +CP# 3 (3,-3) NACP H3 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 1.2425547935E-01 2.9142573103E+01 2.9132941760E+01 +H2 4.9267070482E-03 1.1554976976E+00 1.1551158167E+00 +H3 2.9718881012E-01 6.9701929199E+01 6.9678893375E+01 +-------------------------------------------------------------- +Total 4.2637099652E-01 1.0000000000E+02 9.9966950952E+01 +Analytic 4.2651195466E-01 +Error -1.4095814180E-04 + +CP# 4 (3,-1) BCP H2 O1 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 2.2528613259E-01 5.9973751218E+01 5.9922004111E+01 +H2 1.4436345499E-01 3.8431206728E+01 3.8398047159E+01 +H3 5.9916354789E-03 1.5950420537E+00 1.5936658048E+00 +-------------------------------------------------------------- +Total 3.7564122306E-01 1.0000000000E+02 9.9913717075E+01 +Analytic 3.7596561719E-01 +Error -3.2439413110E-04 + +CP# 5 (3,-1) BCP O1 H3 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 2.2613847041E-01 6.0059717228E+01 6.0148710433E+01 +H2 5.9919415050E-03 1.5913891687E+00 1.5937472021E+00 +H3 1.4439229057E-01 3.8348893604E+01 3.8405716898E+01 +-------------------------------------------------------------- +Total 3.7652270248E-01 1.0000000000E+02 1.0014817453E+02 +Analytic 3.7596561719E-01 +Error 5.5708529500E-04 + + +Atomic Sources of Electron Density at Nuclei: +-------------------------------------------- + r = Position of Nucleus + Rho(r,A) = Source Contribution of Atom A to Electron Density at r + %Rho(r,A) = Percentage of Total Source Electron Density at r from Atom A's Source Contribution + %Rho(r,A)* = Percentage of Analytic Electron Density at r from Atom A's Source Contribution + +Nucleus O1 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 2.9772555881E+02 9.9991477066E+01 9.9991477061E+01 +H2 1.2688793586E-02 4.2615461633E-03 4.2615461630E-03 +H3 1.2688322244E-02 4.2613878625E-03 4.2613878623E-03 +-------------------------------------------------------------- +Total 2.9775093593E+02 1.0000000000E+02 9.9999999995E+01 +Analytic 2.9775093594E+02 +Error -1.6263925318E-08 + +Nucleus H2 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 1.1337279503E-01 2.7173369901E+01 2.7173412330E+01 +H2 2.9907968610E-01 7.1683889756E+01 7.1684001686E+01 +H3 4.7677438306E-03 1.1427403432E+00 1.1427421275E+00 +-------------------------------------------------------------- +Total 4.1722022496E-01 1.0000000000E+02 1.0000015614E+02 +Analytic 4.1721957350E-01 +Error 6.5146246214E-07 + +Nucleus H3 +Atom A Rho(r,A) %Rho(r,A) %Rho(r,A)* +-------------------------------------------------------------- +O1 1.1337271793E-01 2.7173410399E+01 2.7173393851E+01 +H2 4.7680236678E-03 1.1428098954E+00 1.1428091994E+00 +H3 2.9907857783E-01 7.1683779706E+01 7.1683736054E+01 +-------------------------------------------------------------- +Total 4.1721931943E-01 1.0000000000E+02 9.9999939104E+01 +Analytic 4.1721957350E-01 +Error -2.5407033777E-07 + + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Total time for AIMSum = 0 sec (NProc = 1) diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.agpviz b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.agpviz new file mode 100644 index 0000000..d54c96e --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.agpviz @@ -0,0 +1,1461 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h2.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h2.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + +H2 + + + 3 +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + + + 6 + + + 1 + + + 3 + + + 2 + + + 0 + + + 0 + + +CP# = 1 +Type = (3,+3) +Coords = 3.24914881255376E-21 1.42975234845411E+00 -8.75310021869146E-01 +DistFromNuc = 7.7728598064E-03 +Rho = 4.1992396462E-01 +DelSqRho = -2.5225160217E+01 +GradDelSqRho = 0.0000000000E+00 2.5446311724E-13 3.8191672047E-14 +HessDelSqRho_EigVals = 2.5752805621E+03 2.6203360990E+03 2.6206317669E+03 +HessDelSqRho_EigVec1 = 0.0000000000E+00 8.0345423199E-01 -5.9536652333E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 5.9536652333E-01 8.0345423199E-01 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 2 +Type = (3,+1) +Coords = 5.99787558907028E-01 1.07338407688014E+00 -1.36908925815613E+00 +DistFromNuc = 8.5481411496E-01 +Rho = 8.2381551367E-02 +DelSqRho = 1.7988351069E-01 +GradDelSqRho = -4.9960036108E-16 -2.1163626407E-16 5.9674487574E-16 +HessDelSqRho_EigVals = -1.8725891505E+00 1.1245256725E-02 3.8434788886E-01 +HessDelSqRho_EigVec1 = -5.6453734552E-01 -1.2576310035E-01 8.1577032803E-01 +HessDelSqRho_EigVec2 = 7.4198381486E-01 3.5565463182E-01 5.6830432107E-01 +HessDelSqRho_EigVec3 = -3.6160420903E-01 9.2611739291E-01 -1.0746613680E-01 + + +CP# = 3 +Type = (3,+1) +Coords = -5.99787558907038E-01 1.07338407688014E+00 -1.36908925815612E+00 +DistFromNuc = 8.5481411496E-01 +Rho = 8.2381551367E-02 +DelSqRho = 1.7988351069E-01 +GradDelSqRho = 4.4408920985E-16 -2.7061686225E-16 7.9797279895E-16 +HessDelSqRho_EigVals = -1.8725891505E+00 1.1245256725E-02 3.8434788886E-01 +HessDelSqRho_EigVec1 = 5.6453734552E-01 -1.2576310035E-01 8.1577032803E-01 +HessDelSqRho_EigVec2 = 7.4198381486E-01 -3.5565463182E-01 -5.6830432107E-01 +HessDelSqRho_EigVec3 = 3.6160420903E-01 9.2611739291E-01 -1.0746613680E-01 + + +CP# = 4 +Type = (3,+1) +Coords = -6.71872248422266E-19 1.92881443369660E+00 -1.33415503529442E+00 +DistFromNuc = 6.7023007815E-01 +Rho = 6.6126295193E-02 +DelSqRho = 1.5415110921E-01 +GradDelSqRho = 1.1316692131E-28 -1.8240478572E-12 4.0347031272E-12 +HessDelSqRho_EigVals = -7.5382863270E+00 2.2834961276E-01 2.3479449399E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 7.4492153784E-01 -6.6715208345E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 6.6715208345E-01 7.4492153784E-01 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 5 +Type = (3,-1) +Coords = -9.69604785148322E-17 9.58788820991521E-01 -1.56487186318428E+00 +DistFromNuc = 8.3495089599E-01 +Rho = 8.3003469209E-02 +DelSqRho = 1.8046010917E-01 +GradDelSqRho = -1.6417611073E-25 -2.0117414679E-13 4.1744385726E-14 +HessDelSqRho_EigVals = -2.1721701503E+00 -5.1021451521E-03 2.9292249659E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 4.6688864373E-02 9.9890948036E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 9.9890948036E-01 -4.6688864373E-02 + + +CP# = 6 +Type = (3,-1) +Coords = 1.69273859472787E-17 1.18520753546599E+00 -1.58400110661827E+00 +DistFromNuc = 7.4755707745E-01 +Rho = 8.0439146044E-02 +DelSqRho = 1.8251487498E-01 +GradDelSqRho = 3.0158508627E-25 -1.3980136493E-13 5.3629323205E-13 +HessDelSqRho_EigVals = -4.5884292012E+00 -1.7930951377E-01 8.5903804572E-03 +HessDelSqRho_EigVec1 = 0.0000000000E+00 8.2712871687E-02 9.9657341970E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 9.9657341970E-01 -8.2712871687E-02 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +Starting CP# = 2 +Ending CP# = 1 +Number of Points = 37 + 5.9978755891E-01 1.0733840769E+00 -1.3690892582E+00 8.2381551367E-02 1.7988351069E-01 + 5.8544680816E-01 1.0707309592E+00 -1.3487867437E+00 8.7515887879E-02 1.7925089689E-01 + 5.7063154747E-01 1.0691511660E+00 -1.3287147113E+00 9.2947830463E-02 1.7713462930E-01 + 5.5535527358E-01 1.0687008325E+00 -1.3089334657E+00 9.8681819149E-02 1.7313039660E-01 + 5.3964769373E-01 1.0694066676E+00 -1.2895006015E+00 1.0471964765E-01 1.6670780336E-01 + 5.2355184728E-01 1.0712631373E+00 -1.2704652632E+00 1.1106138109E-01 1.5717787924E-01 + 5.0711939964E-01 1.0742340005E+00 -1.2518634956E+00 1.1770662123E-01 1.4365949610E-01 + 4.9040529204E-01 1.0782576737E+00 -1.2337157686E+00 1.2465575004E-01 1.2504788345E-01 + 4.7346296229E-01 1.0832548923E+00 -1.2160269992E+00 1.3191079760E-01 9.9989133611E-02 + 4.5634094383E-01 1.0891367244E+00 -1.1987885620E+00 1.3947573364E-01 6.6865480648E-02 + 4.3908105353E-01 1.0958113440E+00 -1.1819813180E+00 1.4735617684E-01 2.3797837528E-02 + 4.2171791430E-01 1.1031886896E+00 -1.1655786717E+00 1.5555865852E-01 -3.1324646266E-02 + 4.0427935567E-01 1.1111827924E+00 -1.1495489299E+00 1.6408964257E-01 -1.0077269137E-01 + 3.8678724631E-01 1.1197119427E+00 -1.1338565523E+00 1.7295451788E-01 -1.8683944123E-01 + 3.6925842795E-01 1.1286969600E+00 -1.1184621011E+00 1.8215678767E-01 -2.9160586792E-01 + 3.5170555813E-01 1.1380577221E+00 -1.1033207926E+00 1.9169771165E-01 -4.1657477660E-01 + 3.3413780015E-01 1.1477078513E+00 -1.0883795222E+00 2.0157672426E-01 -5.6215555280E-01 + 3.1656143888E-01 1.1575470617E+00 -1.0735721179E+00 2.1179302334E-01 -7.2703877251E-01 + 2.9898071744E-01 1.1674502886E+00 -1.0588125696E+00 2.2234866114E-01 -9.0762118700E-01 + 2.8139960664E-01 1.1772531910E+00 -1.0439868221E+00 2.3325283416E-01 -1.0978331020E+00 + 2.6382581424E-01 1.1867387565E+00 -1.0289481326E+00 2.4452473548E-01 -1.2899249159E+00 + 2.4627725037E-01 1.1956525985E+00 -1.0135359643E+00 2.5618675800E-01 -1.4767915937E+00 + 2.2877929550E-01 1.2038373343E+00 -9.9766855731E-01 2.6823570999E-01 -1.6558654966E+00 + 2.1131734118E-01 1.2116128902E+00 -9.8155589245E-01 2.8060304503E-01 -1.8334431504E+00 + 1.9379144043E-01 1.2201734011E+00 -9.6592751698E-01 2.9315069159E-01 -2.0289858826E+00 + 1.7621901544E-01 1.2310798159E+00 -9.5192140379E-01 3.0569064699E-01 -2.2841775246E+00 + 1.5891323818E-01 1.2448217479E+00 -9.4027572129E-01 3.1811244017E-01 -2.6789092232E+00 + 1.4209769937E-01 1.2606554731E+00 -9.3073457187E-01 3.3059188225E-01 -3.3381023116E+00 + 1.2573000529E-01 1.2777202052E+00 -9.2262866660E-01 3.4344097143E-01 -4.4171346318E+00 + 1.0968896495E-01 1.2954916349E+00 -9.1543228202E-01 3.5683070542E-01 -6.0697322638E+00 + 9.3878188835E-02 1.3136959205E+00 -9.0882996694E-01 3.7065804369E-01 -8.3999732503E+00 + 7.8236392549E-02 1.3321904761E+00 -9.0264382581E-01 3.8449306615E-01 -1.1402989667E+01 + 6.2727170407E-02 1.3508987472E+00 -8.9677408755E-01 3.9757071343E-01 -1.4910167505E+01 + 4.7330090594E-02 1.3697791413E+00 -8.9116581851E-01 4.0884483270E-01 -1.8565064956E+01 + 3.2035918843E-02 1.3888110779E+00 -8.8579304915E-01 4.1712173880E-01 -2.1857459983E+01 + 1.6846806847E-02 1.4079918660E+00 -8.8065689704E-01 4.2126342969E-01 -2.4226746109E+01 + 3.2491488126E-21 1.4297523485E+00 -8.7531002187E-01 4.1992396462E-01 -2.5225160217E+01 + + +Starting CP# = 2 +Ending CP# = 0 +Number of Points = 400 + 5.9978755891E-01 1.0733840769E+00 -1.3690892582E+00 8.2381551367E-02 1.7988351069E-01 + 6.1367685929E-01 1.0769919383E+00 -1.3895581400E+00 7.7536619827E-02 1.7933979375E-01 + 6.2711220599E-01 1.0815028121E+00 -1.4101510079E+00 7.2971588481E-02 1.7785442919E-01 + 6.4012471363E-01 1.0868119156E+00 -1.4308253414E+00 6.8674094521E-02 1.7560845030E-01 + 6.5275481933E-01 1.0928118686E+00 -1.4515481869E+00 6.4630303934E-02 1.7274369625E-01 + 6.6504907058E-01 1.0993970687E+00 -1.4722955905E+00 6.0825667468E-02 1.6937335369E-01 + 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b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.iasviz @@ -0,0 +1,91500 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h2.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h2.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + +H2 + + + 3 +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + + + 1 +BCP 3.8782700527E-19 1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 O1 + + + 1 14 + 3.8782700527E-19 1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 + 3.8782700527E-19 1.1542826873E+00 -6.7124540202E-01 3.7596876678E-01 + 3.6697102150E-19 1.1742293488E+00 -6.8631625389E-01 3.7636148506E-01 + 3.3637084961E-19 1.1941998628E+00 -7.0135548380E-01 3.7747953924E-01 + 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-1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.inp b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.inp new file mode 100644 index 0000000..839b59f --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.inp @@ -0,0 +1,14 @@ + Title Card Required +H2 +Auto +Critical Point Data + 1 0 0 + 3.87827005269859E-19 1.15228936968740E+00 -6.69736533337040E-01 O1 +0 0 +Options +Integer 4 +42 1 +11 2 +49 1 +52 1 +Real 0 diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.int b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.int new file mode 100644 index 0000000..cedc264 --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h2.int @@ -0,0 +1,510 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h2.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h2.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + The value of -V/T from the wfx file = 2.0055142857E+00 + The molecular energy from the wfx file = -7.6439927903E+01 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) 3.8782700527E-19 1.1522893697E+00 -6.6973653334E-01 O1 + Optional parameters read from input. + +Model: Restricted SCF + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 10.0000000000 + Number of Alpha electrons (from MO Occs) = 5.0000000000 + Number of Beta electrons (from MO Occs) = 5.0000000000 + Number of electron pairs (N*(N-1)/2) = 45.0000000000 + Number of electron pairs (from Muller 2EDM) = 45.0000000000 + + Integration is over atom H2 + MPts_ESP = 132 + Number of processors used for job = 1 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will be used. + Number of primitives read from wavefunction = 126 + Number of unique primitives before cutoffs is 126 + The number of primitives to be used outside Beta sphere is 114 + The number of primitives to be used inside Beta sphere is 114 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 114 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 114 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 21.094 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 2.5309147822E-01 + The Beta sphere integration will be done in 1 shells. + Using default number of radial and angular points for Beta sphere shells. + The outer radius of shell 1 is 2.5309147822E-01 with 34 radial points. + Using 74 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 322 + Number of 1st order integration rays = 1478 + Number of 2nd order integration rays = 0 + Number of 3rd order integration rays = 0 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Number of inserted trajectories = 69 for interatomic surface 1 + Maximum actual density at "infinite" end of a surface trajectory = 2.3367363405E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.5000000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.1707267623E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2025000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 8.4354293942E+00 + Minimum distance from nucleus to IAS = 3.5307342316E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 154 + The total number of inserted trajectories = 69 + Atomic surface calculation is done. + Writing out data for intersections of integration rays with atomic surface + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 1800 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using default number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces +Analyzing atomic Laplacian of Rho topology and writing data to .agpviz file + + Error measures of the basin integration: + (1/4) = -2.2524336394E-05 + (1/4) = -2.0323958846E-05 + (1/4) = -2.8736090355E-05 + + Results of the basin integration: + N = 4.1264173267E-01 q = 5.8735826733E-01 = Net Charge + G = 3.6580590700E-01 + K = 3.6582843133E-01 K_Scaled = -3.6784571383E-01 = (1+V(Mol)/T(Mol))*K + L = 2.2524336394E-05 + WeizKE = 3.1307769867E-01 + TFKE = 2.4020335483E-01 + <|L|> ~ 4.2862718825E-01 <|L+|> ~ 2.1432485629E-01 <|L-|> ~ -2.1430233196E-01 + I = 2.1863057342E-01 + = 2.2134696236E+00 + = 6.9810025801E-01 + = 3.8070222246E-01 + = 5.0585123717E-01 + = 2.1081169838E+00 + GR(-2) = -1.4300737562E+00 + GR(-1) = -9.2392736386E-01 + GR0 = -8.9369731932E-01 + GR1 = -1.2005077705E+00 + GR2 = -2.1256665426E+00 + VenO = -6.9810025801E-01 VenO_Scaled = -7.0001972790E-01 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -2.3127421537E+00 VenT_Scaled = -2.3191011815E+00 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = 4.1867021357E-06 4.1867021357E-06 5.9114055869E-31 4.1867021357E-06 + Dipole Y = -1.2501802845E-01 -7.1761113691E-01 1.4360959194E+00 7.1848478249E-01 + Dipole Z = 1.0895880865E-01 4.7200176557E-01 -8.7980184302E-01 -4.0780007746E-01 + |Dipole| = 1.6583585088E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = 3.2309986760E-02 + QXY = -2.3572765179E-06 + QXZ = -2.5504869791E-05 + QYY = 6.1306534204E-03 + QYZ = 5.2660842336E-02 + QZZ = -3.8440640180E-02 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -7.3337287843E-02 3.2309960966E-02 4.1027326876E-02 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + 1.8891500371E-04 9.9999828646E-01 -1.8415725288E-03 + -5.5239028681E-01 1.6394630152E-03 8.3358399888E-01 + 8.3358558969E-01 8.5979025314E-04 5.5238964999E-01 + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = -1.0346401554E-05 + FrcAAY = 2.5522218329E-02 + FrcAAZ = -3.3148031182E-02 + FrcBAX = -1.6886636703E-06 + FrcBAY = 5.6939170361E-01 + FrcBAZ = -4.1344204109E-01 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 2.9370368339E+00 -1.5634361147E-06 -1.4119077789E+00 1.0765341638E+00 + 2 -6.9810025801E-01 -1.0346401554E-05 2.5522218329E-02 -3.3148031182E-02 + 3 2.1926243130E-01 -1.2522755565E-07 -8.1199443792E-02 -3.3580054578E-03 + Total 2.4581990072E+00 -1.2035065225E-05 -1.4675850044E+00 1.0400281271E+00 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.4857381681E+00 -1.5634361147E-06 5.2937147323E-01 -4.1008403563E-01 + 2 -6.9810025801E-01 -1.0346401554E-05 2.5522218329E-02 -3.3148031182E-02 + 3 -1.2890372756E-01 -1.2522755564E-07 4.0020230378E-02 -3.3580054578E-03 + Total -2.3127421537E+00 -1.2035065225E-05 5.9491392194E-01 -4.4659007227E-01 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 4.4227750021E+00 -7.8817658659E-31 -1.9412792522E+00 1.4866181994E+00 + 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 3 3.4816615885E-01 -7.4225642983E-18 -1.2121967417E-01 0.0000000000E+00 + Total 4.7709411609E+00 -7.4225642983E-18 -2.0624989263E+00 1.4866181994E+00 + + = 5.6789982203E-02 + Vol1(0.001) = 2.1544235456E+01 + Vol2(0.002) = 1.5939496061E+01 + Vol3(0.0004) = 3.0732150655E+01 + N(Vol1) = 4.0072355773E-01 + N(Vol2) = 3.9269581466E-01 + N(Vol3) = 4.0666159738E-01 + d(Vol1) = 1.8600036123E-02 = N(Vol1)/Vol1 + d(Vol2) = 2.4636651821E-02 = N(Vol2)/Vol2 + d(Vol3) = 1.3232448388E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 2.28 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.03 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 2.58 + Maximum distance reached from nucleus = 1.2998742304E+01 + Integration volume = 1.7508465694E+03 + Maximum electron density at an "infinite" integration point ~ 2.8201853268E-11 + +Basin Integral of GradRho = 8.0095244306E-06 -5.3017596091E-01 3.8856417213E-01 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -4.1264173267E-01 + - = 4.1867021357E-06 + - = -1.2501802845E-01 + - = 1.0895880865E-01 + - = -1.5784708347E-01 + - = -7.8575883933E-07 + - = -8.5016232637E-06 + - = -1.6657352792E-01 + - = 1.7553614112E-02 + - = -1.8143062578E-01 + - = -5.8877751159E-06 + - = -1.0127515131E-01 + - = 8.6392921016E-02 + - = -1.8945933859E-06 + - = 8.1697009562E-07 + - = 2.1381864128E-05 + - = -2.3016578072E-01 + - = 4.1966666688E-02 + - = -7.5280545905E-02 + - = 2.4117948566E-01 + - = -2.7564096074E-01 + - = -1.0260597501E-05 + - = 1.0208156948E-06 + - = -1.4877341474E-01 + - = 5.4025683749E-02 + - = -1.4372589640E-01 + - = -9.2240735855E-06 + - = 1.1044170303E-06 + - = 6.3982586822E-07 + - = -6.4223977800E-05 + - = -4.6159653523E-01 + - = 6.1209946533E-02 + - = -1.2736185904E-01 + - = 1.0507646000E-01 + - = -5.3115714744E-01 + - = -4.7301402988E-05 + - = -3.0164071679E-01 + - = 2.5329020959E-01 + - = -4.8175016221E-05 + - = -4.5610406272E-06 + - = 2.4824390042E-05 + - = -2.8827250165E-01 + - = 8.9880196445E-02 + - = -1.1724818922E-01 + - = 2.7407344493E-01 + - = -5.4755533794E-05 + - = 2.9678649433E-06 + - = 4.6520595168E-06 + - = -5.3717859241E-06 + - = 2.1791429374E-04 + - = -1.1533863109E+00 + - = 1.5138264722E-01 + - = -2.3106106930E-01 + - = 1.9630754079E-01 + - = -3.1359498423E-01 + - = 1.3689763627E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -4.1264173267E-01 + Q[1,0] = 1.0895880865E-01 + Q[1,1,c] = 4.1867021357E-06 + Q[1,1,s] = -1.2501802845E-01 + Q[2,0] = -1.9220320090E-02 + Q[2,1,c] = -1.4725243440E-05 + Q[2,1,s] = 3.0403751498E-02 + Q[2,2,c] = 7.5573225753E-03 + Q[2,2,s] = -1.3609742322E-06 + Q[3,0] = 4.8640104102E-02 + Q[3,1,c] = 5.7140364817E-05 + Q[3,1,s] = 1.8566365812E-02 + Q[3,2,c] = 8.6031071572E-02 + Q[3,2,s] = 3.1641115746E-06 + Q[3,3,c] = -1.6127217491E-07 + Q[3,3,s] = -5.8233084774E-02 + Q[4,0] = -1.0593800316E-01 + Q[4,1,c] = -2.0813448222E-04 + Q[4,1,s] = 5.8975647595E-02 + Q[4,2,c] = -1.5883897621E-01 + Q[4,2,s] = 2.6076606940E-05 + Q[4,3,c] = -4.7949726483E-06 + Q[4,3,s] = 2.1097868626E-01 + Q[4,4,c] = 1.1492206273E-01 + Q[4,4,s] = -3.0660790911E-06 + Q[5,0] = 1.1288377734E-01 + Q[5,1,c] = 5.7668237223E-04 + Q[5,1,s] = -1.7458479530E-01 + Q[5,2,c] = 1.3737125194E-01 + Q[5,2,s] = -4.6881829492E-05 + Q[5,3,c] = -6.6080213609E-05 + Q[5,3,s] = -3.3329771559E-01 + Q[5,4,c] = -2.9863258934E-01 + Q[5,4,s] = -6.6812409051E-05 + Q[5,5,c] = 1.1272053219E-04 + Q[5,5,s] = 1.5513972399E-01 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000003942 0.0000197116 0.0000955383 + 2 2 2.0000000000 Alpha,Beta 0.0847861557 4.2393077867 20.5471596839 + 3 3 2.0000000000 Alpha,Beta 0.2213677534 11.0683876690 53.6464772837 + 4 4 2.0000000000 Alpha,Beta 0.0914841884 4.5742094208 22.1703674573 + 5 5 2.0000000000 Alpha,Beta 0.0150032409 0.7501620454 3.6359000365 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000001971 + 0.0000422182 0.0423930779 + 0.0000638168 0.0670599242 0.1106838767 + -0.0000384246 -0.0410928502 -0.0656117051 0.0457420942 + -0.0000000001 -0.0000002077 -0.0000003208 0.0000004582 0.0075016205 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 2.0632086633E-01 + Beta electrons (NBeta) = 2.0632086633E-01 + Total electrons (N) = 4.1264173267E-01 + Alpha Fermi correlation (FOOAlpha) = -3.7177824983E-02 + Beta Fermi correlation (FOOBeta) = -3.7177824983E-02 + Total Fermi correlation (FOO) = -7.4355649966E-02 + Alpha fluctuation (FLAlpha) = 1.6914304135E-01 + Beta fluctuation (FLBeta) = 1.6914304135E-01 + Total fluctuation (FL) = 3.3828608270E-01 + Alpha localization index (LIAlpha) = 3.7177824983E-02 + Beta localization index (LIBeta) = 3.7177824983E-02 + Total localization index (LI) = 7.4355649966E-02 + Alpha % localization (%LocAlpha) = 1.8019420742E+01 ( 9.0097103709E+00) + Beta % localization (%LocBeta) = 1.8019420742E+01 ( 9.0097103709E+00) + Total % localization (%Loc) = 1.8019420742E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 1.6914304135E-01 + Beta delocalization index (DIBeta(A,A')/2) = 1.6914304135E-01 + Total delocalization index (DI(A,A')/2) = 3.3828608270E-01 + Alpha % delocalization (%DelocAlpha) = 8.1980579258E+01 ( 4.0990289629E+01) + Beta % delocalization (%DelocBeta) = 8.1980579258E+01 ( 4.0990289629E+01) + Total % delocalization (%Deloc) = 8.1980579258E+01 + D2(A,A) = 4.7958774787E-02 + D2(A,A') = 1.8089290222E+00 + D2(A,Mol) = 1.8568877970E+00 + + Electronic Spin Properties: + -------------------------- + N_alpha = 2.0632086634E-01 + N_beta = 2.0632086634E-01 + N_total = 4.1264173267E-01 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = 2.0933510678E-06 + Mu_Intra_X_beta = 2.0933510678E-06 + Mu_Intra_X_total = 4.1867021357E-06 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = -6.2509014224E-02 + Mu_Intra_Y_beta = -6.2509014224E-02 + Mu_Intra_Y_total = -1.2501802845E-01 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 5.4479404327E-02 + Mu_Intra_Z_beta = 5.4479404327E-02 + Mu_Intra_Z_total = 1.0895880865E-01 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 8.2917925441E-02 + |Mu_Intra_beta| = 8.2917925441E-02 + |Mu_Intra_total| = 1.6583585088E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 1.8290295350E-01 + G_beta = 1.8290295350E-01 + G_total = 3.6580590700E-01 + G_spin = 0.0000000000E+00 + K_alpha = 1.8291421567E-01 + K_beta = 1.8291421567E-01 + K_total = 3.6582843133E-01 + K_spin = 0.0000000000E+00 + L_alpha = 1.1262168197E-05 + L_beta = 1.1262168197E-05 + L_total = 2.2524336394E-05 + L_spin = 0.0000000000E+00 + + Atomic Source of Electron Density at Electron Density CPs: + --------------------------------------------------------- + CP# 1: 1.2688850460E-02 (3,-3) NACP O1 + CP# 2: 2.9718981466E-01 (3,-3) NACP H2 + CP# 3: 4.9267070482E-03 (3,-3) NACP H3 + CP# 4: 1.4436345499E-01 (3,-1) BCP H2 O1 + CP# 5: 5.9919415050E-03 (3,-1) BCP O1 H3 + + Atomic Source of Electron Density at Nuclei: + ------------------------------------------- + O1 1.2688793586E-02 + H2 2.9907968610E-01 + H3 4.7680236678E-03 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: H2 O1 + Area(0.001) = 2.1561121067E+01 + Area(0.002) = 1.7414252166E+01 + Area(0.0004) = 2.7553521354E+01 + Full Integration Area = 3.4980391094E+02 + Surface Integral of Rho(r) = 7.3547560811E-01 + Flux of GradRho = -1.0432100891E-04 + Surface Integral of G(r) = 5.6536788545E-01 + Surface Integral of K(r) = 5.5729933538E-01 + Surface Integral of L(r) = -8.0685500646E-03 + Surface Integral of DelSqRho(r) = 3.2274200258E-02 + Surface Integral of V(r) = -1.1226672208E+00 +Interatomic Surfaces Total + Area(0.001) = 2.1561121067E+01 + Area(0.002) = 1.7414252166E+01 + Area(0.0004) = 2.7553521354E+01 + Full Integration Area = 3.4980391094E+02 + Surface Integral of Rho(r) = 7.3547560811E-01 + Flux of GradRho = -1.0432100891E-04 + Surface Integral of G(r) = 5.6536788545E-01 + Surface Integral of K(r) = 5.5729933538E-01 + Surface Integral of L(r) = -8.0685500646E-03 + Surface Integral of DelSqRho(r) = 3.2274200258E-02 + Surface Integral of V(r) = -1.1226672208E+00 + Validation = 3.4423481456E-01 3.4422787869E-01 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.2237452414E+01 +Surface Integral of ESP = 1.1293082500E+00 +Maximum ESP = 7.1511075912E-02 +Minimum ESP = 2.5880300139E-02 +Average ESP = 5.0784065951E-02 +Mean Absolute Deviation of ESP = 1.0213774670E-02 +Variance of ESP = 1.4539396128E-04 +Surface Integral of |ESP| = 1.1293082500E+00 +Surface Integral of ESP*ESP = 6.0584055942E-02 +Area_ESP+ = 2.2237452414E+01 +Surface Integral of ESP+ = 1.1293082500E+00 +Maximum ESP+ = 7.1511075912E-02 +Minimum ESP+ = 2.5880300139E-02 +Average ESP+ = 5.0784065951E-02 +Mean Absolute Deviation of ESP+ = 1.0213774670E-02 +Variance of ESP+ = 1.4539396128E-04 +Surface Integral of |ESP+| = 1.1293082500E+00 +Surface Integral of ESP+*ESP+ = 6.0584055942E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.8045315467E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 2.7346884447E+01 + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -3.6582843133E-01 + T(A) = 3.6582843133E-01 + Ven(A) = -2.3127421537E+00 + Ven(A,A) = VenO(A) = -6.9810025801E-01 + Ven(A,A') = -1.6146418957E+00 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 3.6582843133E-01 +Vneen(A,A)/2 = Vne(A,A) = -6.9810025801E-01 +Vne(A,Mol)/2 = -2.8870842958E+00 +Ven(A,Mol)/2 = -1.1563710769E+00 +Vneen(A,Mol)/2 = -4.0434553727E+00 +Vne(A,A')/2 = -2.5380341668E+00 +Ven(A,A')/2 = -8.0732094785E-01 +Vneen(A,A')/2 = -3.3453551147E+00 +Vnn(A,Mol)/2 = 2.3854705805E+00 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + + Total time = 4 sec + + AIMInt is Done. diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.agpviz b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.agpviz new file mode 100644 index 0000000..354ceab --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.agpviz @@ -0,0 +1,1461 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h3.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h3.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + +H3 + + + 3 +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + + + 6 + + + 1 + + + 3 + + + 2 + + + 0 + + + 0 + + +CP# = 1 +Type = (3,+3) +Coords = -1.75222129454324E-16 -1.42975234845411E+00 -8.75310021869146E-01 +DistFromNuc = 7.7728598064E-03 +Rho = 4.1992396462E-01 +DelSqRho = -2.5225160217E+01 +GradDelSqRho = 2.1249940634E-29 -2.5979218776E-13 3.4194869158E-14 +HessDelSqRho_EigVals = 2.5752805621E+03 2.6203360990E+03 2.6206317669E+03 +HessDelSqRho_EigVec1 = 0.0000000000E+00 8.0345423199E-01 5.9536652333E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 -5.9536652333E-01 8.0345423199E-01 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 2 +Type = (3,+1) +Coords = 5.99787558907034E-01 -1.07338407688014E+00 -1.36908925815613E+00 +DistFromNuc = 8.5481411496E-01 +Rho = 8.2381551367E-02 +DelSqRho = 1.7988351069E-01 +GradDelSqRho = -5.9674487574E-16 2.9837243787E-16 8.0491169285E-16 +HessDelSqRho_EigVals = -1.8725891505E+00 1.1245256725E-02 3.8434788886E-01 +HessDelSqRho_EigVec1 = -5.6453734552E-01 1.2576310035E-01 8.1577032803E-01 +HessDelSqRho_EigVec2 = 7.4198381486E-01 -3.5565463182E-01 5.6830432107E-01 +HessDelSqRho_EigVec3 = 3.6160420903E-01 9.2611739291E-01 1.0746613680E-01 + + +CP# = 3 +Type = (3,+1) +Coords = -5.99787558907039E-01 -1.07338407688014E+00 -1.36908925815612E+00 +DistFromNuc = 8.5481411496E-01 +Rho = 8.2381551367E-02 +DelSqRho = 1.7988351069E-01 +GradDelSqRho = 8.0491169285E-16 1.6653345369E-16 1.0338951917E-15 +HessDelSqRho_EigVals = -1.8725891505E+00 1.1245256725E-02 3.8434788886E-01 +HessDelSqRho_EigVec1 = 5.6453734552E-01 1.2576310035E-01 8.1577032803E-01 +HessDelSqRho_EigVec2 = 7.4198381486E-01 3.5565463182E-01 -5.6830432107E-01 +HessDelSqRho_EigVec3 = -3.6160420903E-01 9.2611739291E-01 1.0746613680E-01 + + +CP# = 4 +Type = (3,+1) +Coords = -2.28995623986640E-16 -1.92881443369660E+00 -1.33415503529442E+00 +DistFromNuc = 6.7023007815E-01 +Rho = 6.6126295193E-02 +DelSqRho = 1.5415110921E-01 +GradDelSqRho = 6.5165395820E-27 1.8233886623E-12 4.0344394492E-12 +HessDelSqRho_EigVals = -7.5382863270E+00 2.2834961276E-01 2.3479449399E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 7.4492153784E-01 6.6715208345E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 -6.6715208345E-01 7.4492153784E-01 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 5 +Type = (3,-1) +Coords = 2.65068525122826E-15 -9.58788820991522E-01 -1.56487186318428E+00 +DistFromNuc = 8.3495089599E-01 +Rho = 8.3003469209E-02 +DelSqRho = 1.8046010917E-01 +GradDelSqRho = 4.6695675638E-24 2.0108047172E-13 4.1577852272E-14 +HessDelSqRho_EigVals = -2.1721701503E+00 -5.1021451521E-03 2.9292249659E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 -4.6688864373E-02 9.9890948036E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 9.9890948036E-01 4.6688864373E-02 + + +CP# = 6 +Type = (3,-1) +Coords = -1.76899133343654E-15 -1.18520753546599E+00 -1.58400110661827E+00 +DistFromNuc = 7.4755707745E-01 +Rho = 8.0439146044E-02 +DelSqRho = 1.8251487498E-01 +GradDelSqRho = -2.3586297997E-23 1.3987422331E-13 5.3629323205E-13 +HessDelSqRho_EigVals = -4.5884292012E+00 -1.7930951377E-01 8.5903804572E-03 +HessDelSqRho_EigVec1 = 0.0000000000E+00 -8.2712871687E-02 9.9657341970E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 9.9657341970E-01 8.2712871687E-02 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +Starting CP# = 2 +Ending CP# = 1 +Number of Points = 37 + 5.9978755891E-01 -1.0733840769E+00 -1.3690892582E+00 8.2381551367E-02 1.7988351069E-01 + 5.8544680816E-01 -1.0707309592E+00 -1.3487867437E+00 8.7515887879E-02 1.7925089689E-01 + 5.7063154747E-01 -1.0691511660E+00 -1.3287147113E+00 9.2947830463E-02 1.7713462930E-01 + 5.5535527358E-01 -1.0687008325E+00 -1.3089334657E+00 9.8681819149E-02 1.7313039660E-01 + 5.3964769373E-01 -1.0694066676E+00 -1.2895006015E+00 1.0471964765E-01 1.6670780336E-01 + 5.2355184728E-01 -1.0712631373E+00 -1.2704652632E+00 1.1106138109E-01 1.5717787924E-01 + 5.0711939964E-01 -1.0742340005E+00 -1.2518634956E+00 1.1770662123E-01 1.4365949610E-01 + 4.9040529204E-01 -1.0782576737E+00 -1.2337157686E+00 1.2465575004E-01 1.2504788345E-01 + 4.7346296229E-01 -1.0832548923E+00 -1.2160269992E+00 1.3191079760E-01 9.9989133611E-02 + 4.5634094383E-01 -1.0891367244E+00 -1.1987885620E+00 1.3947573364E-01 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-7.0595998672E+00 3.4526021395E-10 2.5893744489E-10 + -7.2147808904E-16 -1.0056828044E+01 -7.0727478340E+00 3.3648152001E-10 2.5429382139E-10 + diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.iasviz b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.iasviz new file mode 100644 index 0000000..3a721c4 --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.iasviz @@ -0,0 +1,91500 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h3.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h3.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + +H3 + + + 3 +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + + + 1 +BCP -1.4737493839E-16 -1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 O1 + + + 1 14 + -1.4737493839E-16 -1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 + -1.4737493839E-16 -1.1542826873E+00 -6.7124540202E-01 3.7596876678E-01 + -1.5003571409E-16 -1.1742293488E+00 -6.8631625389E-01 3.7636148506E-01 + -1.5213921647E-16 -1.1941998628E+00 -7.0135548380E-01 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-1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + -1.0000000000E+00 -1.0000000000E+00 -1.0000000000E+00 + diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.inp b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.inp new file mode 100644 index 0000000..cb28123 --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.inp @@ -0,0 +1,14 @@ + Title Card Required +H3 +Auto +Critical Point Data + 1 0 0 + -1.47374938389424E-16 -1.15228936968740E+00 -6.69736533337040E-01 O1 +0 0 +Options +Integer 4 +42 1 +11 2 +49 1 +52 1 +Real 0 diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.int b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.int new file mode 100644 index 0000000..7b5c14d --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/h3.int @@ -0,0 +1,510 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h3.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/h3.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + The value of -V/T from the wfx file = 2.0055142857E+00 + The molecular energy from the wfx file = -7.6439927903E+01 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) -1.4737493839E-16 -1.1522893697E+00 -6.6973653334E-01 O1 + Optional parameters read from input. + +Model: Restricted SCF + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 10.0000000000 + Number of Alpha electrons (from MO Occs) = 5.0000000000 + Number of Beta electrons (from MO Occs) = 5.0000000000 + Number of electron pairs (N*(N-1)/2) = 45.0000000000 + Number of electron pairs (from Muller 2EDM) = 45.0000000000 + + Integration is over atom H3 + MPts_ESP = 132 + Number of processors used for job = 1 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will be used. + Number of primitives read from wavefunction = 126 + Number of unique primitives before cutoffs is 126 + The number of primitives to be used outside Beta sphere is 114 + The number of primitives to be used inside Beta sphere is 114 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 114 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 114 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 21.094 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 2.5309147822E-01 + The Beta sphere integration will be done in 1 shells. + Using default number of radial and angular points for Beta sphere shells. + The outer radius of shell 1 is 2.5309147822E-01 with 34 radial points. + Using 74 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 321 + Number of 1st order integration rays = 1479 + Number of 2nd order integration rays = 0 + Number of 3rd order integration rays = 0 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Number of inserted trajectories = 69 for interatomic surface 1 + Maximum actual density at "infinite" end of a surface trajectory = 2.3367363406E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.5000000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.1707267623E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2025000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 8.4354293942E+00 + Minimum distance from nucleus to IAS = 3.5307342316E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 154 + The total number of inserted trajectories = 69 + Atomic surface calculation is done. + Writing out data for intersections of integration rays with atomic surface + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 1800 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using default number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces +Analyzing atomic Laplacian of Rho topology and writing data to .agpviz file + + Error measures of the basin integration: + (1/4) = -1.9317666689E-05 + (1/4) = -1.7385391767E-05 + (1/4) = -2.7367114490E-05 + + Results of the basin integration: + N = 4.1264268959E-01 q = 5.8735731041E-01 = Net Charge + G = 3.6580729189E-01 + K = 3.6582660956E-01 K_Scaled = -3.6784388201E-01 = (1+V(Mol)/T(Mol))*K + L = 1.9317666689E-05 + WeizKE = 3.1307887318E-01 + TFKE = 2.4020283055E-01 + <|L|> ~ 4.2863831392E-01 <|L+|> ~ 2.1432881580E-01 <|L-|> ~ -2.1430949813E-01 + I = 2.1863135361E-01 + = 2.2134663729E+00 + = 6.9809966949E-01 + = 3.8070417559E-01 + = 5.0585389251E-01 + = 2.1081309367E+00 + GR(-2) = -1.4300730608E+00 + GR(-1) = -9.2393031123E-01 + GR0 = -8.9370265773E-01 + GR1 = -1.2005164587E+00 + GR2 = -2.1256871244E+00 + VenO = -6.9809966949E-01 VenO_Scaled = -7.0001913777E-01 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -2.3127439962E+00 VenT_Scaled = -2.3191030290E+00 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = 6.4034334619E-06 6.4034334620E-06 -1.7587102710E-16 6.4034334618E-06 + Dipole Y = 1.2501944315E-01 7.1761392585E-01 -1.4360959194E+00 -7.1848199355E-01 + Dipole Z = 1.0895745477E-01 4.7200125358E-01 -8.7980184302E-01 -4.0780058944E-01 + |Dipole| = 1.6583602792E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = 3.2315349624E-02 + QXY = 1.4856857963E-06 + QXZ = -3.3476902394E-05 + QYY = 6.1304159857E-03 + QYZ = -5.2655383570E-02 + QZZ = -3.8445765609E-02 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -7.3335897978E-02 3.2315311852E-02 4.1020586126E-02 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + 2.5637123044E-04 9.9999739881E-01 2.2664163041E-03 + 5.5235834911E-01 -2.0309084499E-03 8.3360430036E-01 + 8.3360673488E-01 1.0381618080E-03 -5.5235743299E-01 + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = -1.1551138132E-05 + FrcAAY = -2.5518925869E-02 + FrcAAZ = -3.3151357542E-02 + FrcBAX = -2.4627706692E-06 + FrcBAY = -5.6939228419E-01 + FrcBAZ = -4.1344124973E-01 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 2.9370345899E+00 -2.2866484615E-06 1.4119072222E+00 1.0765349413E+00 + 2 2.1926224438E-01 -1.7612220742E-07 8.1199419991E-02 -3.3579916022E-03 + 3 -6.9809966949E-01 -1.1551138132E-05 -2.5518925869E-02 -3.3151357542E-02 + Total 2.4581971647E+00 -1.4013908801E-05 1.4675877163E+00 1.0400255921E+00 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.4857404122E+00 -2.2866484618E-06 -5.2937203001E-01 -4.1008325813E-01 + 2 -1.2890391447E-01 -1.7612220743E-07 -4.0020254179E-02 -3.3579916022E-03 + 3 -6.9809966949E-01 -1.1551138132E-05 -2.5518925869E-02 -3.3151357542E-02 + Total -2.3127439962E+00 -1.4013908801E-05 -5.9491121006E-01 -4.4659260728E-01 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 4.4227750021E+00 2.3773814224E-16 1.9412792522E+00 1.4866181994E+00 + 2 3.4816615885E-01 7.4225642983E-18 1.2121967417E-01 0.0000000000E+00 + 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Total 4.7709411609E+00 2.4516070654E-16 2.0624989263E+00 1.4866181994E+00 + + = 5.6789791950E-02 + Vol1(0.001) = 2.1579882688E+01 + Vol2(0.002) = 1.5921456491E+01 + Vol3(0.0004) = 3.0707407034E+01 + N(Vol1) = 4.0076546383E-01 + N(Vol2) = 3.9264894999E-01 + N(Vol3) = 4.0665208782E-01 + d(Vol1) = 1.8571253126E-02 = N(Vol1)/Vol1 + d(Vol2) = 2.4661622523E-02 = N(Vol2)/Vol2 + d(Vol3) = 1.3242801236E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 2.28 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.03 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 2.58 + Maximum distance reached from nucleus = 1.2998742304E+01 + Integration volume = 1.7509370672E+03 + Maximum electron density at an "infinite" integration point ~ 2.8203168843E-11 + +Basin Integral of GradRho = 1.0410077517E-05 5.3017891816E-01 3.8856328488E-01 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -4.1264268959E-01 + - = 6.4034334619E-06 + - = 1.2501944315E-01 + - = 1.0895745477E-01 + - = -1.5784618096E-01 + - = 4.9522859876E-07 + - = -1.1158967465E-05 + - = -1.6657449218E-01 + - = -1.7551794523E-02 + - = -1.8143321937E-01 + - = 1.8659805459E-06 + - = 1.0127120345E-01 + - = 8.6394014462E-02 + - = -2.5704182254E-06 + - = 1.0021263356E-06 + - = 2.4166682267E-05 + - = 2.3016447026E-01 + - = 4.1964367828E-02 + - = 7.5282841208E-02 + - = 2.4118492096E-01 + - = -2.7562576478E-01 + - = 9.1060166772E-06 + - = -9.1710617785E-06 + - = -1.4875473078E-01 + - = -5.4027477903E-02 + - = -1.4373824644E-01 + - = 9.9806453055E-06 + - = -4.2672357553E-07 + - = -3.6331635467E-06 + - = -7.0863155641E-05 + - = -4.6159068067E-01 + - = -6.1203515840E-02 + - = -1.2736598205E-01 + - = -1.0507834438E-01 + - = -5.3119657274E-01 + - = -8.9295144321E-06 + - = 3.0156148444E-01 + - = 2.5333868897E-01 + - = -3.9518566116E-05 + - = 1.0478335407E-05 + - = 3.7243050160E-05 + - = 2.8819114516E-01 + - = 8.9879704858E-02 + - = 1.1727296669E-01 + - = 2.7413097222E-01 + - = -3.0349959913E-05 + - = -1.2109438581E-07 + - = 4.7500972871E-06 + - = 1.6194126942E-05 + - = 2.4710237828E-04 + - = 1.1534153064E+00 + - = 1.5134270693E-01 + - = 2.3107567999E-01 + - = 1.9631029362E-01 + - = 3.1360890206E-01 + - = 1.3691634804E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -4.1264268959E-01 + Q[1,0] = 1.0895745477E-01 + Q[1,1,c] = 6.4034334619E-06 + Q[1,1,s] = 1.2501944315E-01 + Q[2,0] = -1.9222882805E-02 + Q[2,1,c] = -1.9327898609E-05 + Q[2,1,s] = -3.0400599878E-02 + Q[2,2,c] = 7.5589392423E-03 + Q[2,2,s] = 8.5776109447E-07 + Q[3,0] = 4.8647347525E-02 + Q[3,1,c] = 5.9627418547E-05 + Q[3,1,s] = -1.8557523440E-02 + Q[3,2,c] = 8.6037640746E-02 + Q[3,2,s] = 3.8812186088E-06 + Q[3,3,c] = 7.5714692474E-06 + Q[3,3,s] = 5.8224757591E-02 + Q[4,0] = -1.0590610240E-01 + Q[4,1,c] = -2.0132582735E-04 + Q[4,1,s] = -5.8992603048E-02 + Q[4,2,c] = -1.5887179253E-01 + Q[4,2,s] = -4.5711538820E-05 + Q[4,3,c] = -1.6504982792E-05 + Q[4,3,s] = -2.1100339525E-01 + Q[4,4,c] = 1.1485472799E-01 + Q[4,4,s] = -2.5871863730E-06 + Q[5,0] = 1.1278366180E-01 + Q[5,1,c] = 6.5578547397E-04 + Q[5,1,s] = 1.7430678045E-01 + Q[5,2,c] = 1.3742537951E-01 + Q[5,2,s] = 1.1287535207E-04 + Q[5,3,c] = 1.1914336237E-05 + Q[5,3,s] = 3.3377209094E-01 + Q[5,4,c] = -2.9860710151E-01 + Q[5,4,s] = 9.4060608464E-05 + Q[5,5,c] = 1.6452045114E-04 + Q[5,5,s] = -1.5482654821E-01 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000003942 0.0000197116 0.0000955381 + 2 2 2.0000000000 Alpha,Beta 0.0847862787 4.2393139370 20.5471418439 + 3 3 2.0000000000 Alpha,Beta 0.2213686799 11.0684339952 53.6465774110 + 4 4 2.0000000000 Alpha,Beta 0.0914841355 4.5742067763 22.1703032270 + 5 5 2.0000000000 Alpha,Beta 0.0150032012 0.7501600596 3.6358819796 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000001971 + 0.0000422187 0.0423931394 + -0.0000638176 -0.0670601050 0.1106843400 + -0.0000384250 -0.0410928165 0.0656116579 0.0457420678 + -0.0000000002 -0.0000003203 0.0000004959 0.0000006516 0.0075016006 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 2.0632134480E-01 + Beta electrons (NBeta) = 2.0632134480E-01 + Total electrons (N) = 4.1264268959E-01 + Alpha Fermi correlation (FOOAlpha) = -3.7177960627E-02 + Beta Fermi correlation (FOOBeta) = -3.7177960627E-02 + Total Fermi correlation (FOO) = -7.4355921254E-02 + Alpha fluctuation (FLAlpha) = 1.6914338417E-01 + Beta fluctuation (FLBeta) = 1.6914338417E-01 + Total fluctuation (FL) = 3.3828676834E-01 + Alpha localization index (LIAlpha) = 3.7177960627E-02 + Beta localization index (LIBeta) = 3.7177960627E-02 + Total localization index (LI) = 7.4355921254E-02 + Alpha % localization (%LocAlpha) = 1.8019444699E+01 ( 9.0097223493E+00) + Beta % localization (%LocBeta) = 1.8019444699E+01 ( 9.0097223493E+00) + Total % localization (%Loc) = 1.8019444699E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 1.6914338417E-01 + Beta delocalization index (DIBeta(A,A')/2) = 1.6914338417E-01 + Total delocalization index (DI(A,A')/2) = 3.3828676834E-01 + Alpha % delocalization (%DelocAlpha) = 8.1980555301E+01 ( 4.0990277651E+01) + Beta % delocalization (%DelocBeta) = 8.1980555301E+01 ( 4.0990277651E+01) + Total % delocalization (%Deloc) = 8.1980555301E+01 + D2(A,A) = 4.7959034010E-02 + D2(A,A') = 1.8089330692E+00 + D2(A,Mol) = 1.8568921032E+00 + + Electronic Spin Properties: + -------------------------- + N_alpha = 2.0632134480E-01 + N_beta = 2.0632134480E-01 + N_total = 4.1264268959E-01 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = 3.2017167310E-06 + Mu_Intra_X_beta = 3.2017167310E-06 + Mu_Intra_X_total = 6.4034334619E-06 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = 6.2509721577E-02 + Mu_Intra_Y_beta = 6.2509721577E-02 + Mu_Intra_Y_total = 1.2501944315E-01 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 5.4478727384E-02 + Mu_Intra_Z_beta = 5.4478727384E-02 + Mu_Intra_Z_total = 1.0895745477E-01 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 8.2918013961E-02 + |Mu_Intra_beta| = 8.2918013961E-02 + |Mu_Intra_total| = 1.6583602792E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 1.8290364594E-01 + G_beta = 1.8290364594E-01 + G_total = 3.6580729189E-01 + G_spin = 0.0000000000E+00 + K_alpha = 1.8291330478E-01 + K_beta = 1.8291330478E-01 + K_total = 3.6582660956E-01 + K_spin = 0.0000000000E+00 + L_alpha = 9.6588333446E-06 + L_beta = 9.6588333446E-06 + L_total = 1.9317666689E-05 + L_spin = 0.0000000000E+00 + + Atomic Source of Electron Density at Electron Density CPs: + --------------------------------------------------------- + CP# 1: 1.2688379118E-02 (3,-3) NACP O1 + CP# 2: 4.9264236770E-03 (3,-3) NACP H2 + CP# 3: 2.9718881012E-01 (3,-3) NACP H3 + CP# 4: 5.9916354789E-03 (3,-1) BCP H2 O1 + CP# 5: 1.4439229057E-01 (3,-1) BCP O1 H3 + + Atomic Source of Electron Density at Nuclei: + ------------------------------------------- + O1 1.2688322244E-02 + H2 4.7677438306E-03 + H3 2.9907857783E-01 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: H3 O1 + Area(0.001) = 2.1561121067E+01 + Area(0.002) = 1.7414252166E+01 + Area(0.0004) = 2.7553521354E+01 + Full Integration Area = 3.4980391088E+02 + Surface Integral of Rho(r) = 7.3547560811E-01 + Flux of GradRho = -1.0432100891E-04 + Surface Integral of G(r) = 5.6536788545E-01 + Surface Integral of K(r) = 5.5729933538E-01 + Surface Integral of L(r) = -8.0685500646E-03 + Surface Integral of DelSqRho(r) = 3.2274200258E-02 + Surface Integral of V(r) = -1.1226672208E+00 +Interatomic Surfaces Total + Area(0.001) = 2.1561121067E+01 + Area(0.002) = 1.7414252166E+01 + Area(0.0004) = 2.7553521354E+01 + Full Integration Area = 3.4980391088E+02 + Surface Integral of Rho(r) = 7.3547560811E-01 + Flux of GradRho = -1.0432100891E-04 + Surface Integral of G(r) = 5.6536788545E-01 + Surface Integral of K(r) = 5.5729933538E-01 + Surface Integral of L(r) = -8.0685500646E-03 + Surface Integral of DelSqRho(r) = 3.2274200258E-02 + Surface Integral of V(r) = -1.1226672208E+00 + Validation = 3.4423481456E-01 3.4422541105E-01 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.2085115210E+01 +Surface Integral of ESP = 1.1243485974E+00 +Maximum ESP = 7.1558339555E-02 +Minimum ESP = 2.5616958159E-02 +Average ESP = 5.0909790904E-02 +Mean Absolute Deviation of ESP = 1.0157145515E-02 +Variance of ESP = 1.4409893922E-04 +Surface Integral of |ESP| = 1.1243485974E+00 +Surface Integral of ESP*ESP = 6.0422793672E-02 +Area_ESP+ = 2.2085115210E+01 +Surface Integral of ESP+ = 1.1243485974E+00 +Maximum ESP+ = 7.1558339555E-02 +Minimum ESP+ = 2.5616958159E-02 +Average ESP+ = 5.0909790904E-02 +Mean Absolute Deviation of ESP+ = 1.0157145515E-02 +Variance of ESP+ = 1.4409893922E-04 +Surface Integral of |ESP+| = 1.1243485974E+00 +Surface Integral of ESP+*ESP+ = 6.0422793672E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.8291687086E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 2.7358270290E+01 + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -3.6582660956E-01 + T(A) = 3.6582660956E-01 + Ven(A) = -2.3127439962E+00 + Ven(A,A) = VenO(A) = -6.9809966949E-01 + Ven(A,A') = -1.6146443267E+00 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 3.6582660956E-01 +Vneen(A,A)/2 = Vne(A,A) = -6.9809966949E-01 +Vne(A,Mol)/2 = -2.8870842958E+00 +Ven(A,Mol)/2 = -1.1563719981E+00 +Vneen(A,Mol)/2 = -4.0434562939E+00 +Vne(A,A')/2 = -2.5380344611E+00 +Ven(A,A')/2 = -8.0732216333E-01 +Vneen(A,A')/2 = -3.3453566244E+00 +Vnn(A,Mol)/2 = 2.3854705805E+00 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + + Total time = 4 sec + + AIMInt is Done. diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.agpviz b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.agpviz new file mode 100644 index 0000000..72425ce --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.agpviz @@ -0,0 +1,1916 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/o1.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/o1.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + +O1 + + + 3 +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + + + 33 + + + 5 + + + 11 + + + 11 + + + 6 + + + 0 + + +CP# = 1 +Type = (3,+3) +Coords = 1.24870416266253E-24 -5.21496910813690E-26 2.19949863455495E-01 +DistFromNuc = 5.9729980534E-07 +Rho = 2.9775094072E+02 +DelSqRho = -3.3344443071E+06 +GradDelSqRho = 7.8886090522E-30 1.6722939883E-14 -1.1387060770E-06 +HessDelSqRho_EigVals = 1.3260230786E+11 1.3260231931E+11 1.3260233532E+11 +HessDelSqRho_EigVec1 = 1.0000000000E+00 -1.9100457148E-17 -3.1582184533E-17 +HessDelSqRho_EigVec2 = 3.1582184533E-17 1.4449924970E-17 1.0000000000E+00 +HessDelSqRho_EigVec3 = 1.9100457148E-17 1.0000000000E+00 -1.4449924970E-17 + + +CP# = 2 +Type = (3,+1) +Coords = 8.91609862177735E-19 8.91434469967751E-01 -4.67569788625318E-01 +DistFromNuc = 1.1257617455E+00 +Rho = 4.3835615630E-01 +DelSqRho = -1.1116643455E+00 +GradDelSqRho = 6.2209694245E-28 -9.4915186821E-12 -1.8427481763E-12 +HessDelSqRho_EigVals = -3.6323320318E+01 1.7051621865E+01 1.8064409385E+01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 7.9245225900E-01 -6.0993394496E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 6.0993394496E-01 7.9245225900E-01 + + +CP# = 3 +Type = (3,+1) +Coords = -1.11816017569241E-16 -8.91434469967751E-01 -4.67569788625318E-01 +DistFromNuc = 1.1257617455E+00 +Rho = 4.3835615630E-01 +DelSqRho = -1.1116643455E+00 +GradDelSqRho = -6.8012259241E-27 9.4906305037E-12 -1.8427481763E-12 +HessDelSqRho_EigVals = -3.6323320318E+01 1.7051621865E+01 1.8064409385E+01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 7.9245225900E-01 6.0993394496E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 -6.0993394496E-01 7.9245225900E-01 + + +CP# = 4 +Type = (3,+1) +Coords = 1.24492289173143E-01 9.96559143976004E-19 1.05283695303265E-01 +DistFromNuc = 1.6925364741E-01 +Rho = 2.2315600872E+01 +DelSqRho = 1.2290075180E+03 +GradDelSqRho = -2.3760549084E-11 -5.0007477518E-15 1.6143530956E-11 +HessDelSqRho_EigVals = -3.9524600597E+05 1.0876608879E+03 3.3998824185E+03 +HessDelSqRho_EigVec1 = 7.4013854680E-01 5.7554280504E-18 -6.7245440853E-01 +HessDelSqRho_EigVec2 = 6.7245440853E-01 5.1449982964E-18 7.4013854680E-01 +HessDelSqRho_EigVec3 = -7.7195909397E-18 1.0000000000E+00 6.2251403127E-20 + + +CP# = 5 +Type = (3,+1) +Coords = -1.24492289173144E-01 1.14975061243120E-18 1.05283695303266E-01 +DistFromNuc = 1.6925364741E-01 +Rho = 2.2315600872E+01 +DelSqRho = 1.2290075180E+03 +GradDelSqRho = -2.6716406865E-11 -2.6482094679E-15 -2.1714186005E-11 +HessDelSqRho_EigVals = -3.9524600597E+05 1.0876608879E+03 3.3998824185E+03 +HessDelSqRho_EigVec1 = 7.4013854680E-01 -6.7371229941E-18 6.7245440853E-01 +HessDelSqRho_EigVec2 = -6.7245440853E-01 1.7635206970E-18 7.4013854680E-01 +HessDelSqRho_EigVec3 = 6.1722916896E-18 1.0000000000E+00 3.2251584122E-18 + + +CP# = 6 +Type = (3,-1) +Coords = -2.91025447383879E-18 -8.05740724696002E-16 5.02109575970603E-02 +DistFromNuc = 1.6973950316E-01 +Rho = 2.2145837616E+01 +DelSqRho = 1.2319943308E+03 +GradDelSqRho = -6.0650150748E-25 -2.1637253393E-12 -1.4210854715E-11 +HessDelSqRho_EigVals = -3.8710439865E+05 -6.4193627578E+02 2.6936322951E+03 +HessDelSqRho_EigVec1 = 1.7333839261E-17 4.8440284917E-15 1.0000000000E+00 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 -1.7333839261E-17 +HessDelSqRho_EigVec3 = 0.0000000000E+00 1.0000000000E+00 -4.8440284917E-15 + + +CP# = 7 +Type = (3,-1) +Coords = -7.91318687764695E-19 5.08182042199721E-18 3.86158551882176E-01 +DistFromNuc = 1.6620809113E-01 +Rho = 2.2926915048E+01 +DelSqRho = 1.3111715351E+03 +GradDelSqRho = -2.2403649708E-28 3.1207465455E-17 4.0699887904E-11 +HessDelSqRho_EigVals = -4.7152574154E+05 -3.5691558189E+03 1.6595527215E+02 +HessDelSqRho_EigVec1 = -4.7335581101E-18 3.0307187341E-17 1.0000000000E+00 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 4.7335581101E-18 +HessDelSqRho_EigVec3 = 0.0000000000E+00 1.0000000000E+00 -3.0307187341E-17 + + +CP# = 8 +Type = (3,-3) +Coords = -7.66092449910367E-19 7.02592390543612E-02 3.70726914371419E-01 +DistFromNuc = 1.6634271742E-01 +Rho = 2.2880900961E+01 +DelSqRho = 1.3113855984E+03 +GradDelSqRho = -8.5196977764E-29 1.6711965145E-11 2.3874235922E-12 +HessDelSqRho_EigVals = -4.6836708455E+05 -3.7193930598E+03 -3.1388542172E+02 +HessDelSqRho_EigVec1 = -4.5731103511E-18 4.1903926419E-01 9.0796811347E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 1.1543951245E-18 4.5038734366E-18 +HessDelSqRho_EigVec3 = 8.3914584745E-19 9.0796811347E-01 -4.1903926419E-01 + + +CP# = 9 +Type = (3,-3) +Coords = -7.28981614903460E-19 -7.02592390543888E-02 3.70726914371407E-01 +DistFromNuc = 1.6634271742E-01 +Rho = 2.2880900961E+01 +DelSqRho = 1.3113855984E+03 +GradDelSqRho = -6.3108872418E-29 1.5916157281E-12 1.3983481040E-11 +HessDelSqRho_EigVals = -4.6836708455E+05 -3.7193930598E+03 -3.1388542172E+02 +HessDelSqRho_EigVec1 = -4.3520233563E-18 -4.1903926419E-01 9.0796811347E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 -4.8755030737E-19 4.5681346874E-18 +HessDelSqRho_EigVec3 = -1.4715476653E-18 9.0796811347E-01 4.1903926419E-01 + + +CP# = 10 +Type = (3,-1) +Coords = -4.48705802093749E-18 6.90574276549184E-01 3.99801086469226E-01 +DistFromNuc = 7.1360989273E-01 +Rho = 6.7924606665E-01 +DelSqRho = -1.2538104861E+00 +GradDelSqRho = 0.0000000000E+00 -4.1744385726E-14 -7.1054273576E-15 +HessDelSqRho_EigVals = -1.4618624710E+01 -1.0822980273E+01 1.5496126216E+02 +HessDelSqRho_EigVec1 = 0.0000000000E+00 -3.0378373206E-01 9.5274101630E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 9.5274101630E-01 3.0378373206E-01 + + +CP# = 11 +Type = (3,-1) +Coords = 7.44112656971939E-18 -6.90574276549184E-01 3.99801086469226E-01 +DistFromNuc = 7.1360989273E-01 +Rho = 6.7924606665E-01 +DelSqRho = -1.2538104861E+00 +GradDelSqRho = 0.0000000000E+00 8.8817841970E-16 7.1054273576E-15 +HessDelSqRho_EigVals = -1.4618624710E+01 -1.0822980273E+01 1.5496126216E+02 +HessDelSqRho_EigVec1 = 0.0000000000E+00 3.0378373206E-01 9.5274101630E-01 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 9.5274101630E-01 -3.0378373206E-01 + + +CP# = 12 +Type = (3,+1) +Coords = -1.33016791739017E-17 1.79181471526097E-18 8.68819101915861E-01 +DistFromNuc = 6.4886864116E-01 +Rho = 8.9818426255E-01 +DelSqRho = -3.8039951554E+00 +GradDelSqRho = 1.9721522631E-30 -4.8918158646E-18 7.1054273576E-15 +HessDelSqRho_EigVals = -6.2701189772E+00 1.8122741869E+01 3.0819438748E+02 +HessDelSqRho_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 + + +CP# = 13 +Type = (3,-1) +Coords = 1.55839747477258E-17 -1.62125304659378E-17 -5.15950700877556E-01 +DistFromNuc = 7.3590116163E-01 +Rho = 6.4382879623E-01 +DelSqRho = -9.4096716380E-01 +GradDelSqRho = 5.3585940785E-26 3.0151316439E-16 3.6806113712E-12 +HessDelSqRho_EigVals = -1.7241749705E+01 -5.5383922183E+00 1.2429125144E+02 +HessDelSqRho_EigVec1 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 + + +CP# = 14 +Type = (3,+3) +Coords = 5.71286886683083E-01 -3.45539756020609E-18 4.96262430902741E-01 +DistFromNuc = 6.3459988319E-01 +Rho = 9.6567750422E-01 +DelSqRho = -4.5701856501E+00 +GradDelSqRho = -5.6843418861E-14 -6.1424090093E-17 -5.3290705182E-14 +HessDelSqRho_EigVals = 9.8999932220E+00 2.2367093289E+01 3.6084184521E+02 +HessDelSqRho_EigVec1 = -4.3246460135E-01 0.0000000000E+00 9.0165091281E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 9.0165091281E-01 0.0000000000E+00 4.3246460135E-01 + + +CP# = 15 +Type = (3,+3) +Coords = -5.71286886683084E-01 8.19568266173584E-18 4.96262430902740E-01 +DistFromNuc = 6.3459988319E-01 +Rho = 9.6567750422E-01 +DelSqRho = -4.5701856501E+00 +GradDelSqRho = -7.1054273576E-15 1.2040219785E-16 -1.4210854715E-14 +HessDelSqRho_EigVals = 9.8999932220E+00 2.2367093289E+01 3.6084184521E+02 +HessDelSqRho_EigVec1 = 4.3246460135E-01 0.0000000000E+00 9.0165091281E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 9.0165091281E-01 0.0000000000E+00 -4.3246460135E-01 + + +CP# = 16 +Type = (3,+1) +Coords = 3.85403769344352E-01 4.98718197186795E-01 -1.00514052907223E-01 +DistFromNuc = 7.0707383642E-01 +Rho = 7.4446170265E-01 +DelSqRho = -2.3691449079E+00 +GradDelSqRho = 0.0000000000E+00 0.0000000000E+00 -1.4210854715E-14 +HessDelSqRho_EigVals = -1.2137089093E+01 1.1725457941E+01 1.6650619850E+02 +HessDelSqRho_EigVec1 = 7.5899497943E-01 -4.4265255749E-01 4.7747809849E-01 +HessDelSqRho_EigVec2 = -1.3713347790E-01 6.0821309016E-01 7.8183837601E-01 +HessDelSqRho_EigVec3 = 6.3649118645E-01 6.5888963439E-01 -4.0092819715E-01 + + +CP# = 17 +Type = (3,+1) +Coords = -3.85403769344352E-01 4.98718197186795E-01 -1.00514052907224E-01 +DistFromNuc = 7.0707383642E-01 +Rho = 7.4446170265E-01 +DelSqRho = -2.3691449079E+00 +GradDelSqRho = 1.3766765505E-14 -1.0658141036E-14 -1.5987211555E-14 +HessDelSqRho_EigVals = -1.2137089093E+01 1.1725457941E+01 1.6650619850E+02 +HessDelSqRho_EigVec1 = 7.5899497943E-01 4.4265255749E-01 -4.7747809849E-01 +HessDelSqRho_EigVec2 = 1.3713347790E-01 6.0821309016E-01 7.8183837601E-01 +HessDelSqRho_EigVec3 = -6.3649118645E-01 6.5888963439E-01 -4.0092819715E-01 + + +CP# = 18 +Type = (3,+1) +Coords = 3.85403769344352E-01 -4.98718197186795E-01 -1.00514052907223E-01 +DistFromNuc = 7.0707383642E-01 +Rho = 7.4446170265E-01 +DelSqRho = -2.3691449079E+00 +GradDelSqRho = -1.8651746814E-14 2.0428103653E-14 -1.7763568394E-15 +HessDelSqRho_EigVals = -1.2137089093E+01 1.1725457941E+01 1.6650619850E+02 +HessDelSqRho_EigVec1 = 7.5899497943E-01 4.4265255749E-01 4.7747809849E-01 +HessDelSqRho_EigVec2 = -1.3713347790E-01 -6.0821309016E-01 7.8183837601E-01 +HessDelSqRho_EigVec3 = -6.3649118645E-01 6.5888963439E-01 4.0092819715E-01 + + +CP# = 19 +Type = (3,+1) +Coords = -3.85403769344352E-01 -4.98718197186795E-01 -1.00514052907223E-01 +DistFromNuc = 7.0707383642E-01 +Rho = 7.4446170265E-01 +DelSqRho = -2.3691449079E+00 +GradDelSqRho = 1.5099033135E-14 1.4210854715E-14 1.7763568394E-15 +HessDelSqRho_EigVals = -1.2137089093E+01 1.1725457941E+01 1.6650619850E+02 +HessDelSqRho_EigVec1 = 7.5899497943E-01 -4.4265255749E-01 -4.7747809849E-01 +HessDelSqRho_EigVec2 = 1.3713347790E-01 -6.0821309016E-01 7.8183837601E-01 +HessDelSqRho_EigVec3 = 6.3649118645E-01 6.5888963439E-01 4.0092819715E-01 + + +CP# = 20 +Type = (3,+3) +Coords = 6.46392737368151E-18 5.94963991348300E-01 -2.23402426949306E-01 +DistFromNuc = 7.4198647834E-01 +Rho = 7.1432430734E-01 +DelSqRho = -2.7490733079E+00 +GradDelSqRho = -6.8335075915E-28 -3.1974423109E-14 3.9079850467E-14 +HessDelSqRho_EigVals = 1.0000175469E+01 2.0045277753E+01 1.2145746304E+02 +HessDelSqRho_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec2 = 0.0000000000E+00 5.8172716630E-01 8.1338398312E-01 +HessDelSqRho_EigVec3 = 0.0000000000E+00 8.1338398312E-01 -5.8172716630E-01 + + +CP# = 21 +Type = (3,+3) +Coords = -1.10274572404695E-16 -5.94963991348299E-01 -2.23402426949306E-01 +DistFromNuc = 7.4198647834E-01 +Rho = 7.1432430734E-01 +DelSqRho = -2.7490733079E+00 +GradDelSqRho = 1.2033284248E-26 4.1744385726E-14 3.9079850467E-14 +HessDelSqRho_EigVals = 1.0000175469E+01 2.0045277753E+01 1.2145746304E+02 +HessDelSqRho_EigVec1 = 1.0000000000E+00 -2.2275427736E-16 0.0000000000E+00 +HessDelSqRho_EigVec2 = -1.2958221455E-16 -5.8172716630E-01 8.1338398312E-01 +HessDelSqRho_EigVec3 = 1.8118476138E-16 8.1338398312E-01 5.8172716630E-01 + + +CP# = 22 +Type = (3,-1) +Coords = -5.15142850378478E-17 -8.57962857187723E-19 1.41944399683840E+00 +DistFromNuc = 1.1994935361E+00 +Rho = 2.3563612842E-01 +DelSqRho = 6.3503771035E-01 +GradDelSqRho = 0.0000000000E+00 1.2737521908E-17 4.4408920985E-15 +HessDelSqRho_EigVals = -1.5880548241E+01 -5.4394601901E-02 2.0695327290E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +HessDelSqRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + + +CP# = 23 +Type = (3,-3) +Coords = -2.52616874308685E-18 1.07891449903108E+00 6.22728831714250E-01 +DistFromNuc = 1.1516453067E+00 +Rho = 2.4168850263E-01 +DelSqRho = 8.0623105653E-01 +GradDelSqRho = 0.0000000000E+00 -5.4956039719E-15 4.4408920985E-16 +HessDelSqRho_EigVals = -1.7030832439E+01 -1.4737805613E+00 -4.5417633227E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 9.2191606133E-01 3.8738969509E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 -3.8738969509E-01 9.2191606133E-01 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 24 +Type = (3,-3) +Coords = -2.37703807446289E-17 -1.07891449903107E+00 6.22728831714251E-01 +DistFromNuc = 1.1516453067E+00 +Rho = 2.4168850263E-01 +DelSqRho = 8.0623105653E-01 +GradDelSqRho = 0.0000000000E+00 -1.3322676296E-15 6.6613381478E-16 +HessDelSqRho_EigVals = -1.7030832439E+01 -1.4737805613E+00 -4.5417633227E-01 +HessDelSqRho_EigVec1 = 0.0000000000E+00 9.2191606133E-01 -3.8738969509E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 3.8738969509E-01 9.2191606133E-01 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 25 +Type = (3,-1) +Coords = 1.00363620152420E+00 5.99752890563196E-01 -5.04112018845953E-02 +DistFromNuc = 1.2000352426E+00 +Rho = 2.4356153993E-01 +DelSqRho = 6.7178949672E-01 +GradDelSqRho = -4.2299497238E-14 -3.0753177782E-14 5.5511151231E-16 +HessDelSqRho_EigVals = -1.6085434797E+01 -9.7616347777E-01 2.4052094462E-01 +HessDelSqRho_EigVec1 = 8.4868427536E-01 4.8417869707E-01 -2.1285203794E-01 +HessDelSqRho_EigVec2 = -5.0150915907E-01 6.0885728455E-01 -6.1463921972E-01 +HessDelSqRho_EigVec3 = -1.6799870274E-01 6.2838188735E-01 7.5954765454E-01 + + +CP# = 26 +Type = (3,-1) +Coords = -1.00363620152420E+00 5.99752890563196E-01 -5.04112018845946E-02 +DistFromNuc = 1.2000352426E+00 +Rho = 2.4356153993E-01 +DelSqRho = 6.7178949672E-01 +GradDelSqRho = 4.0412118096E-14 -2.8255175977E-14 3.3306690739E-16 +HessDelSqRho_EigVals = -1.6085434797E+01 -9.7616347777E-01 2.4052094462E-01 +HessDelSqRho_EigVec1 = 8.4868427536E-01 -4.8417869707E-01 2.1285203794E-01 +HessDelSqRho_EigVec2 = 5.0150915907E-01 6.0885728455E-01 -6.1463921972E-01 +HessDelSqRho_EigVec3 = 1.6799870274E-01 6.2838188735E-01 7.5954765454E-01 + + +CP# = 27 +Type = (3,-1) +Coords = 1.00363620152420E+00 -5.99752890563197E-01 -5.04112018845940E-02 +DistFromNuc = 1.2000352426E+00 +Rho = 2.4356153993E-01 +DelSqRho = 6.7178949672E-01 +GradDelSqRho = -4.2632564146E-14 2.9032332094E-14 7.7715611724E-16 +HessDelSqRho_EigVals = -1.6085434797E+01 -9.7616347777E-01 2.4052094462E-01 +HessDelSqRho_EigVec1 = 8.4868427536E-01 -4.8417869707E-01 -2.1285203794E-01 +HessDelSqRho_EigVec2 = 5.0150915907E-01 6.0885728455E-01 6.1463921972E-01 +HessDelSqRho_EigVec3 = -1.6799870274E-01 -6.2838188735E-01 7.5954765454E-01 + + +CP# = 28 +Type = (3,-1) +Coords = -1.00363620152420E+00 -5.99752890563197E-01 -5.04112018845942E-02 +DistFromNuc = 1.2000352426E+00 +Rho = 2.4356153993E-01 +DelSqRho = 6.7178949672E-01 +GradDelSqRho = 3.9745984282E-14 2.7977620221E-14 2.0816681712E-16 +HessDelSqRho_EigVals = -1.6085434797E+01 -9.7616347777E-01 2.4052094462E-01 +HessDelSqRho_EigVec1 = 8.4868427536E-01 4.8417869707E-01 2.1285203794E-01 +HessDelSqRho_EigVec2 = -5.0150915907E-01 6.0885728455E-01 6.1463921972E-01 +HessDelSqRho_EigVec3 = 1.6799870274E-01 -6.2838188735E-01 7.5954765454E-01 + + +CP# = 29 +Type = (3,-3) +Coords = 1.86112543104657E-01 4.15688568745873E-17 -9.38199993216594E-01 +DistFromNuc = 1.1730091017E+00 +Rho = 2.5476127545E-01 +DelSqRho = 7.9967087775E-01 +GradDelSqRho = -1.5661916208E-12 -1.5252701088E-16 5.8122395785E-12 +HessDelSqRho_EigVals = -1.5594685263E+01 -4.0950405084E+00 -4.4652427784E-02 +HessDelSqRho_EigVec1 = -1.5967186982E-01 0.0000000000E+00 9.8717014440E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 9.8717014440E-01 0.0000000000E+00 1.5967186982E-01 + + +CP# = 30 +Type = (3,-3) +Coords = -1.86112543104679E-01 5.24020161741258E-19 -9.38199993216590E-01 +DistFromNuc = 1.1730091017E+00 +Rho = 2.5476127545E-01 +DelSqRho = 7.9967087775E-01 +GradDelSqRho = 1.5678569554E-12 5.3379940982E-17 5.8126836677E-12 +HessDelSqRho_EigVals = -1.5594685263E+01 -4.0950405084E+00 -4.4652427784E-02 +HessDelSqRho_EigVec1 = 1.5967186982E-01 0.0000000000E+00 9.8717014440E-01 +HessDelSqRho_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 9.8717014440E-01 0.0000000000E+00 -1.5967186982E-01 + + +CP# = 31 +Type = (3,-1) +Coords = -7.39843666129336E-16 -1.65517896685743E-17 -9.53177316407968E-01 +DistFromNuc = 1.1731277772E+00 +Rho = 2.5539687581E-01 +DelSqRho = 7.9946940442E-01 +GradDelSqRho = 6.2499792913E-23 2.0033001849E-17 -5.8264504332E-13 +HessDelSqRho_EigVals = -1.5454941208E+01 -4.3668357977E+00 2.3444184960E-02 +HessDelSqRho_EigVec1 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +HessDelSqRho_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 +HessDelSqRho_EigVec3 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + + +CP# = 32 +Type = (3,+1) +Coords = 1.07624698896717E+00 6.26755717265139E-17 7.70322069346583E-01 +DistFromNuc = 1.2088078792E+00 +Rho = 2.4118566975E-01 +DelSqRho = 6.1602248891E-01 +GradDelSqRho = -9.9503738582E-15 4.5840655021E-17 5.5233595475E-15 +HessDelSqRho_EigVals = -1.6425810209E+01 6.3385561453E-02 1.5434035308E-01 +HessDelSqRho_EigVec1 = 8.9015903467E-01 0.0000000000E+00 4.5564996763E-01 +HessDelSqRho_EigVec2 = -4.5564996763E-01 0.0000000000E+00 8.9015903467E-01 +HessDelSqRho_EigVec3 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + + +CP# = 33 +Type = (3,+1) +Coords = -1.07624698896718E+00 -8.00683385028434E-17 7.70322069346574E-01 +DistFromNuc = 1.2088078792E+00 +Rho = 2.4118566975E-01 +DelSqRho = 6.1602248891E-01 +GradDelSqRho = 8.7152507433E-15 -4.3870292277E-18 4.4825254619E-15 +HessDelSqRho_EigVals = -1.6425810209E+01 6.3385561453E-02 1.5434035308E-01 +HessDelSqRho_EigVec1 = 8.9015903467E-01 0.0000000000E+00 -4.5564996763E-01 +HessDelSqRho_EigVec2 = 4.5564996763E-01 0.0000000000E+00 8.9015903467E-01 +HessDelSqRho_EigVec3 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + + +Starting CP# = 2 +Ending CP# = 0 +Number of Points = 29 + 8.9160986218E-19 8.9143446997E-01 -4.6756978863E-01 4.3835615630E-01 -1.1116643455E+00 + 8.6293346708E-19 9.1124798063E-01 -4.8281527289E-01 4.2822455619E-01 -1.1230466675E+00 + 8.3318630668E-19 9.3106610380E-01 -4.9805476071E-01 4.1911624455E-01 -1.1573264073E+00 + 8.0261142227E-19 9.5088896936E-01 -5.1328807933E-01 4.1100844880E-01 -1.2147148847E+00 + 7.7117199843E-19 9.7071671025E-01 -5.2851505164E-01 4.0387176608E-01 -1.2953896136E+00 + 7.3888690510E-19 9.9054936638E-01 -5.4373562145E-01 3.9767031932E-01 -1.3993505476E+00 + 7.0580467417E-19 1.0103867708E+00 -5.5895000215E-01 3.9236195576E-01 -1.5261503641E+00 + 6.7198699062E-19 1.0302284083E+00 -5.7415886207E-01 3.8789868313E-01 -1.6744701671E+00 + 6.3749164463E-19 1.0500732296E+00 -5.8936356746E-01 3.8422766373E-01 -1.8415451743E+00 + 6.0235276300E-19 1.0699193932E+00 -6.0456652076E-01 3.8129323330E-01 -2.0225333288E+00 + 5.6655598430E-19 1.0897638882E+00 -6.1977165198E-01 3.7904053139E-01 -2.2100863629E+00 + 5.3000564901E-19 1.1096020196E+00 -6.3498508431E-01 3.7742133105E-01 -2.3946235855E+00 + 4.9248920411E-19 1.1294270731E+00 -6.5021555345E-01 3.7640238598E-01 -2.5660564130E+00 + 4.5370734772E-19 1.1492323384E+00 -6.6547174441E-01 3.7597589785E-01 -2.7178071850E+00 + 4.1368577789E-19 1.1690234864E+00 -6.8074624782E-01 3.7617044863E-01 -2.8536748074E+00 + 3.7383460438E-19 1.1888425939E+00 -6.9598442852E-01 3.7705916974E-01 -2.9972181965E+00 + 3.3641579268E-19 1.2087417956E+00 -7.1111783325E-01 3.7876031876E-01 -3.2018603182E+00 + 3.0189098096E-19 1.2287191397E+00 -7.2614796297E-01 3.8142374233E-01 -3.5581689417E+00 + 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3 +Ending CP# = 0 +Number of Points = 29 + -1.1181601757E-16 -8.9143446997E-01 -4.6756978863E-01 4.3835615630E-01 -1.1116643455E+00 + -1.1421854536E-16 -9.1124798063E-01 -4.8281527289E-01 4.2822455619E-01 -1.1230466675E+00 + -1.1664644180E-16 -9.3106610380E-01 -4.9805476071E-01 4.1911624455E-01 -1.1573264073E+00 + -1.1907222473E-16 -9.5088896936E-01 -5.1328807933E-01 4.1100844880E-01 -1.2147148847E+00 + -1.2149665477E-16 -9.7071671025E-01 -5.2851505164E-01 4.0387176608E-01 -1.2953896136E+00 + -1.2391943626E-16 -9.9054936638E-01 -5.4373562145E-01 3.9767031932E-01 -1.3993505476E+00 + -1.2634044336E-16 -1.0103867708E+00 -5.5895000215E-01 3.9236195576E-01 -1.5261503641E+00 + -1.2876000955E-16 -1.0302284083E+00 -5.7415886207E-01 3.8789868313E-01 -1.6744701671E+00 + -1.3117912061E-16 -1.0500732296E+00 -5.8936356746E-01 3.8422766373E-01 -1.8415451743E+00 + -1.3359965404E-16 -1.0699193932E+00 -6.0456652076E-01 3.8129323330E-01 -2.0225333288E+00 + -1.3602474100E-16 -1.0897638882E+00 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CP# = 16 +Ending CP# = 20 +Number of Points = 18 + 3.8540376934E-01 4.9871819719E-01 -1.0051405291E-01 7.4446170265E-01 -2.3691449079E+00 + 3.6730932902E-01 5.0887872424E-01 -1.1155197680E-01 7.4055163037E-01 -2.3724217973E+00 + 3.4752184592E-01 5.1913835669E-01 -1.2287131002E-01 7.3679756039E-01 -2.3827148122E+00 + 3.2719878823E-01 5.2882024836E-01 -1.3374171500E-01 7.3343988038E-01 -2.3993373207E+00 + 3.0636465740E-01 5.3790980049E-01 -1.4414602606E-01 7.3045445227E-01 -2.4214753091E+00 + 2.8504379477E-01 5.4639210752E-01 -1.5406574478E-01 7.2781461141E-01 -2.4482147320E+00 + 2.6326043653E-01 5.5425171472E-01 -1.6348061879E-01 7.2549195228E-01 -2.4785582355E+00 + 2.4103882210E-01 5.6147238096E-01 -1.7236812166E-01 7.2345725494E-01 -2.5114445004E+00 + 2.1840336816E-01 5.6803686488E-01 -1.8070280245E-01 7.2168156771E-01 -2.5457698710E+00 + 1.9537893064E-01 5.7392677848E-01 -1.8845546551E-01 7.2013744812E-01 -2.5804119499E+00 + 1.7199118724E-01 5.7912259842E-01 -1.9559213205E-01 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8.7451845217E-01 -3.4435418774E+00 + -6.1095511869E-01 2.3057758755E-01 1.6671388618E-01 8.8386150060E-01 -3.5480370273E+00 + -6.1586952500E-01 2.1312638234E-01 1.8392552673E-01 8.9300467562E-01 -3.6518602734E+00 + -6.1993137039E-01 1.9564377266E-01 2.0132656577E-01 9.0187036563E-01 -3.7540010227E+00 + -6.2313797582E-01 1.7817699409E-01 2.1892102280E-01 9.1038242468E-01 -3.8534590149E+00 + -6.2548514357E-01 1.6077810753E-01 2.3671718581E-01 9.1846772440E-01 -3.9492589064E+00 + -6.2696644856E-01 1.4350568337E-01 2.5472829225E-01 9.2605768237E-01 -4.0404660016E+00 + -6.2757249848E-01 1.2642716050E-01 2.7297336750E-01 9.3308972704E-01 -4.1262030049E+00 + -6.2729013732E-01 1.0962216278E-01 2.9147825365E-01 9.3950867800E-01 -4.2056676568E+00 + -6.2610155873E-01 9.3187207060E-02 3.1027682896E-01 9.4526804297E-01 -4.2781511663E+00 + -6.2398330780E-01 7.7242468405E-02 3.2941232922E-01 9.5033125741E-01 -4.3430574307E+00 + -6.2090521582E-01 6.1941598172E-02 3.4893845865E-01 9.5467291375E-01 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5.2716382548E-16 5.5411523961E+00 7.5039946127E-10 3.5431431309E-09 + 9.3635953094E+00 5.2849568852E-16 5.5543583785E+00 7.0905987788E-10 3.3530367957E-09 + 9.3848214486E+00 5.2983000393E-16 5.5675663690E+00 6.7001274255E-10 3.1726717372E-09 + 9.4060463008E+00 5.3116208668E-16 5.5807764278E+00 6.3313379595E-10 3.0015788137E-09 + 9.4272698272E+00 5.3249373736E-16 5.5939886163E+00 5.9830523181E-10 2.8393097638E-09 + 9.4484919885E+00 5.3382765520E-16 5.6072029975E+00 5.6541538066E-10 2.6854363676E-09 + 9.4697127441E+00 5.3516071433E-16 5.6204196359E+00 5.3435840802E-10 2.5395496370E-09 + 9.4909320526E+00 5.3649353386E-16 5.6336385974E+00 5.0503402634E-10 2.4012590342E-09 + 9.5121498717E+00 5.3782619386E-16 5.6468599496E+00 4.7734722027E-10 2.2701917185E-09 + 9.5333661576E+00 5.3915836447E-16 5.6600837618E+00 4.5120798450E-10 2.1459918189E-09 + 9.5545808660E+00 5.4049069564E-16 5.6733101048E+00 4.2653107382E-10 2.0283197336E-09 + 9.5757939510E+00 5.4182461112E-16 5.6865390512E+00 4.0323576475E-10 1.9168514546E-09 + 9.5970053659E+00 5.4315924788E-16 5.6997706754E+00 3.8124562836E-10 1.8112779164E-09 + 9.6182150625E+00 5.4449325579E-16 5.7130050536E+00 3.6048831371E-10 1.7113043692E-09 + 9.6394229917E+00 5.4582712225E-16 5.7262422640E+00 3.4089534149E-10 1.6166497751E-09 + 9.6606291030E+00 5.4716097074E-16 5.7394823865E+00 3.2240190740E-10 1.5270462262E-09 + 9.6818333445E+00 5.4849532163E-16 5.7527255032E+00 3.0494669494E-10 1.4422383852E-09 + 9.7030356633E+00 5.4982965570E-16 5.7659716981E+00 2.8847169705E-10 1.3619829465E-09 + + +Starting CP# = 32 +Ending CP# = 14 +Number of Points = 24 + 1.0762469890E+00 6.2675571727E-17 7.7032206935E-01 2.4118566975E-01 6.1602248891E-01 + 1.0539961431E+00 6.0227054258E-17 7.5892470823E-01 2.5787102911E-01 6.1045858667E-01 + 1.0317515389E+00 5.7932455195E-17 7.4751516972E-01 2.7572923094E-01 5.9194754868E-01 + 1.0095126562E+00 5.6408648134E-17 7.3609448304E-01 2.9482362108E-01 5.5756425425E-01 + 9.8727898937E-01 5.4807175541E-17 7.2466364531E-01 3.1521431843E-01 5.0417271662E-01 + 9.6505004241E-01 5.3246731708E-17 7.1322363180E-01 3.3695660397E-01 4.2851611988E-01 + 9.4282532232E-01 5.1789040865E-17 7.0177540878E-01 3.6009919646E-01 3.2734191919E-01 + 9.2060433149E-01 5.0303745753E-17 6.9031994885E-01 3.8468248490E-01 1.9756339840E-01 + 8.9838655862E-01 4.8835471801E-17 6.7885824893E-01 4.1073681295E-01 3.6455727278E-02 + 8.7617146832E-01 4.7385791730E-17 6.6739135045E-01 4.3828093699E-01 -1.5811987129E-01 + 8.5395848986E-01 4.5955485386E-17 6.5592036154E-01 4.6732080315E-01 -3.8747552829E-01 + 8.3174700527E-01 4.4497484701E-17 6.4444648025E-01 4.9784880826E-01 -6.5185707875E-01 + 8.0953633803E-01 4.3105335245E-17 6.3297101684E-01 5.2984372079E-01 -9.5022798672E-01 + 7.8732574425E-01 4.1667853516E-17 6.2149541123E-01 5.6327143753E-01 -1.2801030006E+00 + 7.6511441060E-01 4.0215093598E-17 6.1002123777E-01 5.9808673822E-01 -1.6374573164E+00 + 7.4290146690E-01 3.8741112560E-17 5.9855018155E-01 6.3423617327E-01 -2.0167290655E+00 + 7.2068602976E-01 3.7233450917E-17 5.8708395509E-01 6.7166218446E-01 -2.4109110949E+00 + 6.9846730872E-01 3.5729206798E-17 5.7562409338E-01 7.1030852996E-01 -2.8116817863E+00 + 6.7624483810E-01 3.4128476447E-17 5.6417150442E-01 7.5012709462E-01 -3.2094377998E+00 + 6.5401896889E-01 3.2468748079E-17 5.5272551234E-01 7.9108627610E-01 -3.5929412748E+00 + 6.3179196934E-01 3.0742749248E-17 5.4128171532E-01 8.3318145648E-01 -3.9480522795E+00 + 6.0957103328E-01 2.8759511501E-17 5.2982615191E-01 8.7644877393E-01 -4.2546572868E+00 + 5.8738153034E-01 2.6415540775E-17 5.1830988141E-01 9.2098465391E-01 -4.4804145514E+00 + 5.7128688668E-01 -3.4553975602E-18 4.9626243090E-01 9.6567750422E-01 -4.5701856501E+00 + + +Starting CP# = 33 +Ending CP# = 15 +Number of Points = 24 + -1.0762469890E+00 -8.0068338503E-17 7.7032206935E-01 2.4118566975E-01 6.1602248891E-01 + -1.0539961431E+00 -7.4471876498E-17 7.5892470823E-01 2.5787102911E-01 6.1045858667E-01 + -1.0317515389E+00 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6.2149541123E-01 5.6327143753E-01 -1.2801030006E+00 + -7.6511441060E-01 -5.0124111265E-17 6.1002123777E-01 5.9808673822E-01 -1.6374573164E+00 + -7.4290146690E-01 -4.8297475029E-17 5.9855018155E-01 6.3423617327E-01 -2.0167290655E+00 + -7.2068602976E-01 -4.6485293423E-17 5.8708395509E-01 6.7166218446E-01 -2.4109110949E+00 + -6.9846730872E-01 -4.4607506339E-17 5.7562409338E-01 7.1030852996E-01 -2.8116817863E+00 + -6.7624483810E-01 -4.2646154006E-17 5.6417150442E-01 7.5012709462E-01 -3.2094377998E+00 + -6.5401896889E-01 -4.0592923247E-17 5.5272551234E-01 7.9108627610E-01 -3.5929412748E+00 + -6.3179196934E-01 -3.8394572815E-17 5.4128171532E-01 8.3318145648E-01 -3.9480522795E+00 + -6.0957103328E-01 -3.6007743004E-17 5.2982615191E-01 8.7644877393E-01 -4.2546572868E+00 + -5.8738153034E-01 -3.3038464696E-17 5.1830988141E-01 9.2098465391E-01 -4.4804145514E+00 + -5.7128688668E-01 8.1956826617E-18 4.9626243090E-01 9.6567750422E-01 -4.5701856501E+00 + + +Starting CP# = 33 +Ending CP# = 0 +Number of 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b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.iasviz @@ -0,0 +1,185748 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/o1.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/o1.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + +O1 + + + 3 +O1 8.0 8.0728838584E-33 5.1973455601E-32 2.1995046076E-01 +H2 1.0 5.9114055869E-31 1.4360959194E+00 -8.7980184302E-01 +H3 1.0 -1.7587102710E-16 -1.4360959194E+00 -8.7980184302E-01 + + + 2 +BCP 3.8782700527E-19 1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 H2 +BCP -1.4737493839E-16 -1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 H3 + + + 1 61 + 3.8782700527E-19 1.1522893697E+00 -6.6973653334E-01 3.7596561719E-01 + 3.8782700527E-19 1.1502960520E+00 -6.6822766465E-01 3.7596874713E-01 + 4.3471688608E-19 1.1303755283E+00 -6.5312228026E-01 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3.0718053664E+00 + 3.7644112121E+00 3.3731569748E+00 3.0713047081E+00 + 3.7653289521E+00 3.3741139437E+00 3.0722889051E+00 + 3.7648365432E+00 3.3736220467E+00 3.0718009733E+00 + 3.7658104561E+00 3.3745217170E+00 3.0726292986E+00 + 3.7653515405E+00 3.3741230738E+00 3.0722861992E+00 + 3.7650879628E+00 3.3738975481E+00 3.0720955488E+00 + diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.inp b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.inp new file mode 100644 index 0000000..764d380 --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.inp @@ -0,0 +1,15 @@ + Title Card Required +O1 +Auto +Critical Point Data + 2 0 0 + 3.87827005269859E-19 1.15228936968740E+00 -6.69736533337040E-01 H2 + -1.47374938389424E-16 -1.15228936968740E+00 -6.69736533337040E-01 H3 +0 0 +Options +Integer 4 +42 1 +11 2 +49 1 +52 1 +Real 0 diff --git a/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.int b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.int new file mode 100644 index 0000000..f507c82 --- /dev/null +++ b/tests/workchains/fixtures/aimall.aimreor/default/aiida_atomicfiles/o1.int @@ -0,0 +1,537 @@ + AIMInt (Version 19.10.12, Standard) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Mac OS X + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /Users/chemlab/Desktop/junkCalculations + + Inp File: water_wb97xd_augccpvtz_qtaim_atomicfiles/o1.inp + Wfx File: water_wb97xd_augccpvtz_qtaim.wfx + Out File: water_wb97xd_augccpvtz_qtaim_atomicfiles/o1.int + + Wfx Title: Title Card Required + Job Title: Title Card Required + + The value of -V/T from the wfx file = 2.0055142857E+00 + The molecular energy from the wfx file = -7.6439927903E+01 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) 3.8782700527E-19 1.1522893697E+00 -6.6973653334E-01 H2 + 2 BCP (Bond) -1.4737493839E-16 -1.1522893697E+00 -6.6973653334E-01 H3 + Optional parameters read from input. + +Model: Restricted SCF + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 10.0000000000 + Number of Alpha electrons (from MO Occs) = 5.0000000000 + Number of Beta electrons (from MO Occs) = 5.0000000000 + Number of electron pairs (N*(N-1)/2) = 45.0000000000 + Number of electron pairs (from Muller 2EDM) = 45.0000000000 + + Integration is over atom O1 + MPts_ESP = 132 + Number of processors used for job = 1 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will be used. + Number of primitives read from wavefunction = 126 + Number of unique primitives before cutoffs is 126 + The number of primitives to be used outside Beta sphere is 126 + The number of primitives to be used inside Beta sphere is 126 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 126 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 126 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 22.102 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 1.3557862958E+00 + The Beta sphere integration will be done in 2 shells. + Using default number of radial and angular points for Beta sphere shells. + The outer radius of shell 1 is 6.7789314788E-01 with 128 radial points. + Using 350 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + The outer radius of shell 2 is 1.3557862958E+00 with 66 radial points. + Using 974 Lebedev grid points for angular integration of shell 2 + Shell 2 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 3217 + Number of 1st order integration rays = 1270 + Number of 2nd order integration rays = 0 + Number of 3rd order integration rays = 13 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 2 + Number of inserted trajectories = 69 for interatomic surface 1 + Number of inserted trajectories = 69 for interatomic surface 2 + Maximum actual density at "infinite" end of a surface trajectory = 2.3367363406E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.5000000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.2962016152E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2025000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 9.4493473130E+00 + Minimum distance from nucleus to IAS = 2.1995046076E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 308 + The total number of inserted trajectories = 138 + Atomic surface calculation is done. + Writing out data for intersections of integration rays with atomic surface + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 4500 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using default number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces +Analyzing atomic Laplacian of Rho topology and writing data to .agpviz file + + Error measures of the basin integration: + (1/4) = 4.3195788416E-05 + (1/4) = 8.7075760414E-05 + (1/4) = 2.2186821802E-05 + + Results of the basin integration: + N = 9.1747184432E+00 q = -1.1747184432E+00 = Net Charge + G = 7.5289116676E+01 + K = 7.5289073480E+01 K_Scaled = -7.5704238944E+01 = (1+V(Mol)/T(Mol))*K + L = -4.3195788416E-05 + WeizKE = 5.6701772527E+01 + TFKE = 6.8571088094E+01 + <|L|> ~ 6.8110470584E+01 <|L+|> ~ 3.4055213694E+01 <|L-|> ~ -3.4055256890E+01 + I = 2.6477525534E+00 + = 2.5613682739E+02 + = 2.3072826609E+01 + = 9.5495966556E+00 + = 1.5027583062E+01 + = 7.5716786420E+01 + GR(-2) = -2.5559491368E+02 + GR(-1) = -4.5202939251E+01 + GR0 = -2.5835197055E+01 + GR1 = -3.5056018316E+01 + GR2 = -6.9001105189E+01 + VenO = -1.8458261287E+02 VenO_Scaled = -1.8509013420E+02 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -1.9447694599E+02 VenT_Scaled = -1.9501167240E+02 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = -4.2192886690E-06 -4.2192886690E-06 6.4583070867E-32 -4.2192886690E-06 + Dipole Y = 2.3790734763E-05 2.3790734763E-05 4.1578764481E-31 2.3790734763E-05 + Dipole Z = 3.4274473604E-01 -1.6752388128E+00 1.7596036860E+00 8.4364873201E-02 + |Dipole| = 3.4274473689E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = -1.1880628040E+00 + QXY = 8.0966503550E-05 + QXZ = 3.1207343532E-06 + QYY = 1.1939054735E+00 + QYZ = -5.3510024154E-05 + QZZ = -5.8426695264E-03 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -1.1880628067E+00 -5.8426719048E-03 1.1939054786E+00 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + 9.9999999942E-01 2.6427781387E-06 3.3991369585E-05 + -3.3991487422E-05 4.4600869215E-05 9.9999999843E-01 + -2.6412620900E-06 9.9999999900E-01 -4.4600959021E-05 + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = -1.3776922134E-05 + FrcAAY = -7.9965766415E-06 + FrcAAZ = -1.8061331248E+00 + FrcBAX = -5.7538386798E-06 + FrcBAY = 1.5664287274E-06 + FrcBAZ = 3.0370703001E+00 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 -1.8458261287E+02 -1.3776922470E-05 -7.9965766602E-06 -1.8061331248E+00 + 2 -5.2439138793E-01 -1.8071495272E-06 -1.0010010478E-01 3.1918432082E-02 + 3 -5.2439173030E-01 -3.9466891472E-06 1.0010167121E-01 3.1915469274E-02 + Total -1.8563139599E+02 -1.9530761145E-05 -6.4301479028E-06 -1.7422992234E+00 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.8458261287E+02 -1.3776922470E-05 -7.9965766602E-06 -1.8061331248E+00 + 2 -4.9471663900E+00 -1.8071495272E-06 -2.0413793569E+00 1.5185366315E+00 + 3 -4.9471667324E+00 -3.9466891470E-06 2.0413809234E+00 1.5185336687E+00 + Total -1.9447694599E+02 -1.9530761145E-05 -6.4301479026E-06 1.2309371753E+00 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 2 4.4227750021E+00 7.8817658659E-31 1.9412792522E+00 -1.4866181994E+00 + 3 4.4227750021E+00 -2.3773814224E-16 -1.9412792522E+00 -1.4866181994E+00 + Total 8.8455500041E+00 -2.3773814224E-16 0.0000000000E+00 -2.9732363988E+00 + + = 4.6486196347E+03 + Vol1(0.001) = 1.5034708131E+02 + Vol2(0.002) = 1.1637813325E+02 + Vol3(0.0004) = 2.0250607342E+02 + N(Vol1) = 9.1081190611E+00 + N(Vol2) = 9.0596403928E+00 + N(Vol3) = 9.1418035846E+00 + d(Vol1) = 6.0580617739E-02 = N(Vol1)/Vol1 + d(Vol2) = 7.7846586292E-02 = N(Vol2)/Vol2 + d(Vol3) = 4.5143355110E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 3.27 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 3.02 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 3.65 + Maximum distance reached from nucleus = 1.2998641579E+01 + Integration volume = 6.6986858068E+03 + Maximum electron density at an "infinite" integration point ~ 1.3168066188E-10 + +Basin Integral of GradRho = 1.7336405898E-05 9.0380325964E-06 -7.7712412744E-01 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -9.1747184432E+00 + - = -4.2192886700E-06 + - = 2.3790734763E-05 + - = 3.4274473604E-01 + - = -5.4052152886E+00 + - = 2.6988834517E-05 + - = 1.0402447844E-06 + - = -4.6112258628E+00 + - = -1.7836674717E-05 + - = -5.0111419105E+00 + - = -2.7068470997E-04 + - = 3.2772438490E-04 + - = 4.4575582338E-01 + - = -4.2320000334E-04 + - = -6.7684310782E-05 + - = 3.1154302408E-05 + - = 4.0951532320E-04 + - = -2.6690766850E-01 + - = 8.7456961575E-05 + - = 7.3703252595E-01 + - = -1.9135193408E+01 + - = 3.8212823122E-04 + - = 4.2093372567E-04 + - = -5.4354528980E+00 + - = -6.2777805643E-04 + - = -5.9300106268E+00 + - = 5.4962976582E-04 + - = 5.9146757210E-04 + - = 2.7013528226E-04 + - = -1.3832438590E-04 + - = -1.1191398390E+01 + - = -7.9032847503E-04 + - = -3.6051089726E+00 + - = 1.0618786614E-04 + - = -1.5449049627E+01 + - = -4.0201714785E-03 + - = 5.1113299246E-03 + - = 2.4004455922E+00 + - = -5.7352089601E-03 + - = -9.0520910722E-04 + - = -7.6047455955E-04 + - = 6.7783278319E-03 + - = 3.2865713736E-02 + - = 1.4897518331E-03 + - = 1.7077482750E+00 + - = -9.4557004423E-03 + - = -8.4912763638E-04 + - = -1.0391019028E-03 + - = -1.3116538221E-03 + - = 8.3349852086E-04 + - = 8.1220001160E-03 + - = -3.5501283591E+00 + - = 1.3681472642E-03 + - = -1.9278596404E+00 + - = -6.6983888451E-04 + - = 4.2815569695E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -9.1747184432E+00 + Q[1,0] = 3.4274473604E-01 + Q[1,1,c] = -4.2192886691E-06 + Q[1,1,s] = 2.3790734763E-05 + Q[2,0] = -2.9213347632E-03 + Q[2,1,c] = 1.8017568184E-06 + Q[2,1,s] = -3.0894026849E-05 + Q[2,2,c] = -6.8761501310E-01 + Q[2,2,s] = 4.6746032620E-05 + Q[3,0] = 4.6876029363E-01 + Q[3,1,c] = 5.0122801617E-04 + Q[3,1,s] = -2.3724034543E-04 + Q[3,2,c] = 1.3800669178E+00 + Q[3,2,s] = -2.6214020846E-04 + Q[3,3,c] = 7.8971188444E-04 + Q[3,3,s] = 4.5351633629E-04 + Q[4,0] = -2.2927524264E+00 + Q[4,1,c] = -2.8385406207E-03 + Q[4,1,s] = 3.6991304700E-03 + Q[4,2,c] = -3.3572407945E+00 + Q[4,2,s] = 7.7038545278E-04 + Q[4,3,c] = -2.8309835041E-03 + Q[4,3,s] = -2.2861854329E-03 + Q[4,4,c] = 1.6906126728E+00 + Q[4,4,s] = -4.9547622124E-04 + Q[5,0] = 3.3497050347E+00 + Q[5,1,c] = 1.6056497558E-03 + Q[5,1,s] = -6.2275221983E-03 + Q[5,2,c] = 3.3831380799E+00 + Q[5,2,s] = -4.4521510178E-03 + Q[5,3,c] = -8.8700074013E-03 + Q[5,3,s] = 2.1126819006E-03 + Q[5,4,c] = -2.9880870308E+00 + Q[5,4,s] = -4.9767368379E-04 + Q[5,5,c] = 4.2468390671E-03 + Q[5,5,s] = -2.3926469147E-02 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 1.9999992114 99.9999605720 21.7990254831 + 2 2 2.0000000000 Alpha,Beta 1.8304279944 91.5213997193 19.9507811135 + 3 3 2.0000000000 Alpha,Beta 1.5572647189 77.8632359468 16.9734333383 + 4 4 2.0000000000 Alpha,Beta 1.8170321778 90.8516088878 19.8047731819 + 5 5 2.0000000000 Alpha,Beta 1.9699943406 98.4997170316 21.4719868825 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.9999996057 + -0.0000844368 0.9152139972 + -0.0000000002 -0.0000002158 0.7786323595 + 0.0000768477 0.0821853807 -0.0000007733 0.9085160889 + 0.0000000009 -0.0000016241 -0.0000001243 0.0000016812 0.9849971703 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 4.5873592216E+00 + Beta electrons (NBeta) = 4.5873592216E+00 + Total electrons (N) = 9.1747184432E+00 + Alpha Fermi correlation (FOOAlpha) = -4.2530140323E+00 + Beta Fermi correlation (FOOBeta) = -4.2530140323E+00 + Total Fermi correlation (FOO) = -8.5060280646E+00 + Alpha fluctuation (FLAlpha) = 3.3434518930E-01 + Beta fluctuation (FLBeta) = 3.3434518930E-01 + Total fluctuation (FL) = 6.6869037859E-01 + Alpha localization index (LIAlpha) = 4.2530140323E+00 + Beta localization index (LIBeta) = 4.2530140323E+00 + Total localization index (LI) = 8.5060280646E+00 + Alpha % localization (%LocAlpha) = 9.2711597825E+01 ( 4.6355798912E+01) + Beta % localization (%LocBeta) = 9.2711597825E+01 ( 4.6355798912E+01) + Total % localization (%Loc) = 9.2711597825E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 3.3434518930E-01 + Beta delocalization index (DIBeta(A,A')/2) = 3.3434518930E-01 + Total delocalization index (DI(A,A')/2) = 6.6869037859E-01 + Alpha % delocalization (%DelocAlpha) = 7.2884021753E+00 ( 3.6442010877E+00) + Beta % delocalization (%DelocBeta) = 7.2884021753E+00 ( 3.6442010877E+00) + Total % delocalization (%Deloc) = 7.2884021753E+00 + D2(A,A) = 3.7834715223E+01 + D2(A,A') = 3.4515177709E+00 + D2(A,Mol) = 4.1286232994E+01 + + Electronic Spin Properties: + -------------------------- + N_alpha = 4.5873592216E+00 + N_beta = 4.5873592216E+00 + N_total = 9.1747184432E+00 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = -2.1096443345E-06 + Mu_Intra_X_beta = -2.1096443345E-06 + Mu_Intra_X_total = -4.2192886690E-06 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = 1.1895367382E-05 + Mu_Intra_Y_beta = 1.1895367382E-05 + Mu_Intra_Y_total = 2.3790734763E-05 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 1.7137236802E-01 + Mu_Intra_Z_beta = 1.7137236802E-01 + Mu_Intra_Z_total = 3.4274473604E-01 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 1.7137236845E-01 + |Mu_Intra_beta| = 1.7137236845E-01 + |Mu_Intra_total| = 3.4274473689E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 3.7644558338E+01 + G_beta = 3.7644558338E+01 + G_total = 7.5289116676E+01 + G_spin = 0.0000000000E+00 + K_alpha = 3.7644536740E+01 + K_beta = 3.7644536740E+01 + K_total = 7.5289073480E+01 + K_spin = 0.0000000000E+00 + L_alpha = -2.1597894208E-05 + L_beta = -2.1597894208E-05 + L_total = -4.3195788416E-05 + L_spin = 0.0000000000E+00 + + Atomic Source of Electron Density at Electron Density CPs: + --------------------------------------------------------- + CP# 1: 2.9772562122E+02 (3,-3) NACP O1 + CP# 2: 1.2425556918E-01 (3,-3) NACP H2 + CP# 3: 1.2425547935E-01 (3,-3) NACP H3 + CP# 4: 2.2528613259E-01 (3,-1) BCP H2 O1 + CP# 5: 2.2613847041E-01 (3,-1) BCP O1 H3 + + Atomic Source of Electron Density at Nuclei: + ------------------------------------------- + O1 2.9772555881E+02 + H2 1.1337279503E-01 + H3 1.1337271793E-01 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: O1 H2 + Area(0.001) = 2.1561121067E+01 + Area(0.002) = 1.7414252166E+01 + Area(0.0004) = 2.7553521354E+01 + Full Integration Area = 3.4980391086E+02 + Surface Integral of Rho(r) = 7.3547560811E-01 + Flux of GradRho = 1.0432100891E-04 + Surface Integral of G(r) = 5.6536788545E-01 + Surface Integral of K(r) = 5.5729933538E-01 + Surface Integral of L(r) = -8.0685500646E-03 + Surface Integral of DelSqRho(r) = 3.2274200258E-02 + Surface Integral of V(r) = -1.1226672208E+00 +Interatomic Surface 2: O1 H3 + Area(0.001) = 2.1561121067E+01 + Area(0.002) = 1.7414252166E+01 + Area(0.0004) = 2.7553521354E+01 + Full Integration Area = 3.4980391097E+02 + Surface Integral of Rho(r) = 7.3547560811E-01 + Flux of GradRho = 1.0432100891E-04 + Surface Integral of G(r) = 5.6536788545E-01 + Surface Integral of K(r) = 5.5729933538E-01 + Surface Integral of L(r) = -8.0685500646E-03 + Surface Integral of DelSqRho(r) = 3.2274200258E-02 + Surface Integral of V(r) = -1.1226672208E+00 +Interatomic Surfaces Total + Area(0.001) = 4.3122242135E+01 + Area(0.002) = 3.4828504332E+01 + Area(0.0004) = 5.5107042708E+01 + Full Integration Area = 6.9960782184E+02 + Surface Integral of Rho(r) = 1.4709512162E+00 + Flux of GradRho = 2.0864201782E-04 + Surface Integral of G(r) = 1.1307357709E+00 + Surface Integral of K(r) = 1.1145986708E+00 + Surface Integral of L(r) = -1.6137100129E-02 + Surface Integral of DelSqRho(r) = 6.4548400517E-02 + Surface Integral of V(r) = -2.2453344417E+00 + Validation = 1.6889984679E+00 1.6889582747E+00 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.1824107495E+02 +Surface Integral of ESP = -1.8087572763E+00 +Maximum ESP = 4.5516691428E-02 +Minimum ESP = -5.2695866921E-02 +Average ESP = -1.5297199193E-02 +Mean Absolute Deviation of ESP = 2.3526288610E-02 +Variance of ESP = 7.4427341943E-04 +Surface Integral of |ESP| = 3.2203780740E+00 +Surface Integral of ESP*ESP = 1.1567260952E-01 +Area_ESP+ = 3.6609565710E+01 +Surface Integral of ESP+ = 7.0581039883E-01 +Maximum ESP+ = 4.5516691428E-02 +Minimum ESP+ = 4.9491393717E-05 +Average ESP+ = 1.9279398298E-02 +Mean Absolute Deviation of ESP+ = 1.0295853079E-02 +Variance of ESP+ = 1.5110176175E-04 +Surface Integral of |ESP+| = 7.0581039883E-01 +Surface Integral of ESP+*ESP+ = 1.9139369677E-02 +Area_ESP- = 8.1631509236E+01 +Surface Integral of ESP- = -2.5145676751E+00 +Maximum ESP- = -4.4734214251E-05 +Minimum ESP- = -5.2695866921E-02 +Average ESP- = -3.0803885640E-02 +Mean Absolute Deviation of ESP- = 1.3194038104E-02 +Variance of ESP- = 2.3366938720E-04 +Surface Integral of |ESP-| = 2.5145676751E+00 +Surface Integral of ESP-*ESP- = 9.6533239839E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 9.9917335473E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 1.4477801196E+02 + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -7.5289073480E+01 + T(A) = 7.5289073480E+01 + Ven(A) = -1.9447694599E+02 + Ven(A,A) = VenO(A) = -1.8458261287E+02 + Ven(A,A') = -9.8943331223E+00 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 7.5289073480E+01 +Vneen(A,A)/2 = Vne(A,A) = -1.8458261287E+02 +Vne(A,Mol)/2 = -9.3777041348E+01 +Ven(A,Mol)/2 = -9.7238472997E+01 +Vneen(A,Mol)/2 = -1.9101551435E+02 +Vne(A,A')/2 = -1.4857349126E+00 +Ven(A,A')/2 = -4.9471665612E+00 +Vneen(A,A')/2 = -6.4329014738E+00 +Vnn(A,Mol)/2 = 4.4227750021E+00 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + + Total time = 12 sec + + AIMInt is Done. diff --git a/tests/workchains/test_aimreorworkchain.py b/tests/workchains/test_aimreorworkchain.py index d89bea3..8ffec73 100644 --- a/tests/workchains/test_aimreorworkchain.py +++ b/tests/workchains/test_aimreorworkchain.py @@ -1,5 +1,11 @@ """Tests for AimReor Workchain""" +# import os + +from aiida.orm import Dict, SinglefileData, Str from plumpy.utils import AttributesFrozendict +from subproptools import qtaim_extract as qt + +from aiida_aimall.workchains import dict_to_structure, generate_rotated_structure_aiida def test_setup(generate_workchain_aimreor): @@ -7,3 +13,40 @@ def test_setup(generate_workchain_aimreor): process = generate_workchain_aimreor() assert isinstance(process.inputs, AttributesFrozendict) + + +def test_generate_rotated_structure_aiida(generate_workchain_folderdata): + """Test generate_rotated_structure_aiida""" + entry_point_name = "aimall.aimreor" + test = "default" + aim_folder = generate_workchain_folderdata(entry_point_name, test) + with aim_folder.open("aiida.sum", "rb") as handle: + output_node = SinglefileData(file=handle) + sum_lines = output_node.get_content() + a_props = qt.get_atomic_props(sum_lines.split("\n")) + atom_list = list(a_props.keys()) + cc_dict = { + x: qt.get_atom_vscc( + filename=aim_folder.get_object_content( + "aiida_atomicfiles" + "/" + x.lower() + ".agpviz" + ).split("\n"), + atomLabel=x, + atomicProps=a_props, + is_lines_data=True, + ) + for x in atom_list + } + rot_Dict = generate_rotated_structure_aiida(aim_folder, a_props, cc_dict) + rot_dict = rot_Dict.get_dict() + assert isinstance(rot_dict, Dict) + assert "atom_symbols" in rot_dict + assert "geom" in rot_dict + + +def test_dict_to_structure(): + """Test dict_to_structure""" + str_dict = Dict( + {"atom_symbols": ["H", "H"], "geom": [[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]]} + ) + str_str = dict_to_structure(str_dict) + assert isinstance(str_str, Str)