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openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.
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Add ddx to nagl benchmark #386

Closed amcisaac closed 1 month ago

amcisaac commented 1 month ago

Compute Expansion Checklist

openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements N ,Cl ,P ,C ,I ,S ,F ,H ,Br ,O
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json/pbe0/def2-TZVPPD submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json/pbe0/def2-TZVPPD/ddx-water
Specification Name pbe0/def2-TZVPPD pbe0/def2-TZVPPD/ddx-water
Method pbe0 pbe0
Basis def2-TZVPPD def2-TZVPPD
Wavefunction Protocol orbitals_and_eigenvalues none
Implicit Solvent {"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99} {"dft_spherical_points": 590, "dft_radial_points": 99}
Validated :x: :fire:
Valid SCF Properties :fire: :fire:
Full Basis Coverage :fire: :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.6 |
openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements N ,H ,Cl ,P ,Br ,S ,F ,O ,C ,I
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json/pbe0/def2-TZVPPD submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json/pbe0/def2-TZVPPD/ddx-water
Specification Name pbe0/def2-TZVPPD pbe0/def2-TZVPPD/ddx-water
Method pbe0 pbe0
Basis def2-TZVPPD def2-TZVPPD
Wavefunction Protocol orbitals_and_eigenvalues none
Implicit Solvent {"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99} {"dft_spherical_points": 590, "dft_radial_points": 99}
Validated :x: :fire:
Valid SCF Properties :fire: :fire:
Full Basis Coverage :fire: :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.6 |
openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements P ,N ,S ,I ,O ,C ,F ,Br ,H ,Cl
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json/pbe0/def2-TZVPPD/ddx-water
Specification Name pbe0/def2-TZVPPD/ddx-water
Method pbe0
Basis def2-TZVPPD
Wavefunction Protocol none
Implicit Solvent {"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.6 |
amcisaac commented 1 month ago

Absolutely, thanks for catching that. I added that and a note about the wavefunction storage to the README

openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements Br ,O ,N ,C ,I ,H ,P ,S ,F ,Cl
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute.json/pbe0/def2-TZVPPD/ddx-water
Specification Name pbe0/def2-TZVPPD/ddx-water
Method pbe0
Basis def2-TZVPPD
Wavefunction Protocol none
Implicit Solvent {"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.6 |
openff-dangerbot commented 1 month ago

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-26 23:17 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-26 23:53 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 0 15 928 66 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 11:51PM Process ID: 99 Host: openff-qca-qm-jw-phos-dc7495cbc-jx6bw PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467472', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 6, 1.0], [0, 8, 1.0], [0, 9, 1.0], [1, 2, 1.0], [1, 10, 1.0], [1, 11, 1.0], [2, 3, 1.0], [3, 4, 1.0], [3, 12, 1.0], [3, 13, 1.0], [4, 5, 1.0], [4, 14, 1.0], [4, 15, 1.0], [5, 16, 1.0], [6, 7, 2.0], [6, 17, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:18][C:7](=[O:8])[C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[S:3][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][H:17]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [1.05401631, 1.03157277, 0.5772358, -1.30021923, 0.01195487, 1.91695388, -1.07498299, -3.39480226, 2.25330904, -4.0311238, -4.03196388, 3.87868919, -4.26581484, -6.84462837, 4.47298555, -6.5003895, -7.3565059, 5.79612817, 0.84798316, 3.84263394, 0.13706561, 2.36886663, 5.34501811, 0.81709412, 2.74649439, 0.66461088, 1.66520225, 1.24949751, 0.11628282, -1.25325109, -2.9856489, 0.46939469, 0.84413048, -1.47831492, 0.86166685, 3.77181664, -4.10767572, -2.97092929, 5.62662472, -5.59685351, -3.43438934, 2.69596659, -2.73122973, -7.43238047, 5.6867514, -4.15745786, -7.95180573, 2.74669529, -7.90262975, -7.21765549, 4.69285431, -0.84284995, 4.45675228, -0.88952353], 'id': 89812310, 'identifiers': {'molecular_formula': 'C5H10O2S', 'molecule_hash': '0b7c1d502dc122ea8be2fbdb2f53ecb9d7f52b6c'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C5H10O2S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'S', 'C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jx6bw *** at Thu Sep 26 23:51:12 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-2, 4-5, 7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6, 8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-18 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.054016310000 1.031572770000 0.577235800000 12.000000000000 C -1.300219230000 0.011954870000 1.916953880000 12.000000000000 S -1.074982990000 -3.394802260000 2.253309040000 31.972071174400 C -4.031123800000 -4.031963880000 3.878689190000 12.000000000000 C -4.265814840000 -6.844628370000 4.472985550000 12.000000000000 O -6.500389500000 -7.356505900000 5.796128170000 15.994914619570 C 0.847983160000 3.842633940000 0.137065610000 12.000000000000 O 2.368866630000 5.345018110000 0.817094120000 15.994914619570 H 2.746494390000 0.664610880000 1.665202250000 1.007825032230 H 1.249497510000 0.116282820000 -1.253251090000 1.007825032230 H -2.985648900000 0.469394690000 0.844130480000 1.007825032230 H -1.478314920000 0.861666850000 3.771816640000 1.007825032230 H -4.107675720000 -2.970929290000 5.626624720000 1.007825032230 H -5.596853510000 -3.434389340000 2.695966590000 1.007825032230 H -2.731229730000 -7.432380470000 5.686751400000 1.007825032230 H -4.157457860000 -7.951805730000 2.746695290000 1.007825032230 H -7.902629750000 -7.217655490000 4.692854310000 1.007825032230 H -0.842849950000 4.456752280000 -0.889523530000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12258 B = 0.01160 C = 0.01103 [cm^-1] Rotational constants: A = 3674.99991 B = 347.85240 C = 330.58510 [MHz] Nuclear repulsion = 425.995364159192889 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 180 Number of basis functions: 486 Number of Cartesian functions: 545 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 985906 Total Blocks = 6695 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4-5, 7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6, 8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-18 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 791, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3202, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1856, in scf_helper raise ModuleNotFoundError('Python module ddx not found. Solve by installing it: `pip install pyddx`') ModuleNotFoundError: Python module ddx not found. Solve by installing it: `pip install pyddx` ids : {138467472} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 11:51PM Process ID: 66 Host: openff-qca-qm-jw-phos-dc7495cbc-jx6bw PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467471', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 2.0], [1, 3, 1.0], [3, 4, 2.0], [3, 7, 1.0], [4, 5, 1.0], [4, 13, 1.0], [5, 6, 1.0], [5, 12, 1.0], [6, 7, 2.0], [7, 8, 1.0], [8, 9, 1.0], [8, 10, 1.0], [8, 11, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2](=[O:3])[C:4]1=[C:5]([N:6]([N:7]=[C:8]1[C:9]([F:10])([F:11])[F:12])[H:13])[I:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [5.78514459, 1.52631703, -1.56605269, 4.1912982, 2.67277445, -0.83305125, 4.38538399, 4.95223608, -0.57347064, 1.91106064, 1.20616003, -0.23290712, 1.61711721, -1.40122928, -0.50524506, -0.76160486, -1.96208126, 0.26035663, -2.07458274, 0.09495861, 1.02541169, -0.48037175, 2.0089112, 0.73434741, -1.31615864, 4.64989124, 1.41423618, 0.15969938, 5.64444808, 3.24388528, -3.71526804, 4.65830233, 2.26899796, -1.21085073, 6.20269747, -0.60852915, -1.59951666, -3.68295098, 0.31149628, 4.09382899, -4.19090683, -1.79056659], 'id': 123357885, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2](=[O:3])[C:4]1=[C:5]([N:6]([N:7]=[C:8]1[C:9]([F:10])([F:11])[F:12])[H:13])[I:14]', 'molecular_formula': 'C5F3H2IN2O', 'molecule_hash': 'c2dd7ef3e28934a2d02e777fbe76c573b8913e08'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C5F3H2IN2O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['H', 'C', 'O', 'C', 'C', 'N', 'N', 'C', 'C', 'F', 'F', 'F', 'H', 'I'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jx6bw *** at Thu Sep 26 23:51:08 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1, 13 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 2, 4-5, 8-9 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6-7 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-12 entry F line 257 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H 5.785144590000 1.526317030000 -1.566052690000 1.007825032230 C 4.191298200000 2.672774450000 -0.833051250000 12.000000000000 O 4.385383990000 4.952236080000 -0.573470640000 15.994914619570 C 1.911060640000 1.206160030000 -0.232907120000 12.000000000000 C 1.617117210000 -1.401229280000 -0.505245060000 12.000000000000 N -0.761604860000 -1.962081260000 0.260356630000 14.003074004430 N -2.074582740000 0.094958610000 1.025411690000 14.003074004430 C -0.480371750000 2.008911200000 0.734347410000 12.000000000000 C -1.316158640000 4.649891240000 1.414236180000 12.000000000000 F 0.159699380000 5.644448080000 3.243885280000 18.998403162730 F -3.715268040000 4.658302330000 2.268997960000 18.998403162730 F -1.210850730000 6.202697470000 -0.608529150000 18.998403162730 H -1.599516660000 -3.682950980000 0.311496280000 1.007825032230 I 4.093828990000 -4.190906830000 -1.790566590000 126.904471900000 Running in c1 symmetry. Rotational constants: A = 0.03275 B = 0.00845 C = 0.00698 [cm^-1] Rotational constants: A = 981.88989 B = 253.27602 C = 209.39173 [MHz] Nuclear repulsion = 882.039986792389527 Charge = 0 Multiplicity = 1 Electrons = 106 Nalpha = 53 Nbeta = 53 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 180 Number of basis functions: 512 Number of Cartesian functions: 590 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPPD Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 763687 Total Blocks = 5360 Max Points = 256 Max Functions = 432 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 13 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4-5, 8-9 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6-7 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-12 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 14 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 791, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3202, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1856, in scf_helper raise ModuleNotFoundError('Python module ddx not found. Solve by installing it: `pip install pyddx`') ModuleNotFoundError: Python module ddx not found. Solve by installing it: `pip install pyddx` ids : {138467471} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 11:51PM Process ID: 33 Host: openff-qca-qm-jw-phos-dc7495cbc-jx6bw PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467470', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 15, 1.0], [1, 16, 1.0], [2, 3, 1.0], [2, 6, 2.0], [3, 4, 2.0], [3, 10, 1.0], [4, 5, 1.0], [4, 7, 1.0], [5, 6, 1.0], [5, 17, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 18, 1.0], [8, 9, 1.0], [8, 19, 1.0], [8, 20, 1.0], [9, 21, 1.0], [9, 22, 1.0], [10, 11, 2.0], [10, 23, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:24][C:11](=[O:12])[C:4]1=[C:5]([N:6]([N:7]=[C:3]1[C:2]([H:16])([H:17])[C:1]([H:13])([H:14])[H:15])[H:18])[C:8]2([C:9]([C:10]2([H:22])[H:23])([H:20])[H:21])[H:19]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.73315873, -7.44774286, -6.34624424, -0.0038367, -6.78832687, -5.63837242, 0.15489956, -4.97305232, -3.46265391, -0.27232597, -2.29883888, -3.45569218, 0.08484245, -1.57609565, -0.97140107, 0.65408522, -3.68754183, 0.27157119, 0.70970028, -5.75892024, -1.21299809, -0.08558581, 0.93557243, 0.25083506, -1.17573592, 1.22079796, 2.86470734, 1.58179164, 1.61939421, 2.45215773, -0.89369991, -0.66243267, -5.57622969, -1.19297293, -1.34966327, -7.70872759, -2.75817054, -8.80235833, -7.8862647, -3.75395298, -5.78170344, -6.95479895, -3.72012846, -8.27873834, -4.75185409, 0.94103146, -5.97656136, -7.2617097, 1.00632119, -8.48671516, -5.09956952, 1.04472525, -3.88720764, 2.09567194, -0.49612349, 2.44084692, -1.04465687, -2.35114836, 2.84024847, 3.21438732, -1.78263776, -0.46367577, 3.82729166, 2.88406345, 0.21597803, 3.13578569, 2.30996051, 3.51472913, 2.51470509, -1.08291472, 1.34580478, -5.1239611], 'id': 123357046, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:24][C:11](=[O:12])[C:4]1=[C:5]([N:6]([N:7]=[C:3]1[C:2]([H:16])([H:17])[C:1]([H:13])([H:14])[H:15])[H:18])[C:8]2([C:9]([C:10]2([H:22])[H:23])([H:20])[H:21])[H:19]', 'molecular_formula': 'C9H12N2O', 'molecule_hash': '1de47ead3cd217aa6b253c3558eb2dfc609289fc'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C9H12N2O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jx6bw *** at Thu Sep 26 23:51:03 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-5, 8-11 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6-7 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-24 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.733158730000 -7.447742860000 -6.346244240000 12.000000000000 C -0.003836700000 -6.788326870000 -5.638372420000 12.000000000000 C 0.154899560000 -4.973052320000 -3.462653910000 12.000000000000 C -0.272325970000 -2.298838880000 -3.455692180000 12.000000000000 C 0.084842450000 -1.576095650000 -0.971401070000 12.000000000000 N 0.654085220000 -3.687541830000 0.271571190000 14.003074004430 N 0.709700280000 -5.758920240000 -1.212998090000 14.003074004430 C -0.085585810000 0.935572430000 0.250835060000 12.000000000000 C -1.175735920000 1.220797960000 2.864707340000 12.000000000000 C 1.581791640000 1.619394210000 2.452157730000 12.000000000000 C -0.893699910000 -0.662432670000 -5.576229690000 12.000000000000 O -1.192972930000 -1.349663270000 -7.708727590000 15.994914619570 H -2.758170540000 -8.802358330000 -7.886264700000 1.007825032230 H -3.753952980000 -5.781703440000 -6.954798950000 1.007825032230 H -3.720128460000 -8.278738340000 -4.751854090000 1.007825032230 H 0.941031460000 -5.976561360000 -7.261709700000 1.007825032230 H 1.006321190000 -8.486715160000 -5.099569520000 1.007825032230 H 1.044725250000 -3.887207640000 2.095671940000 1.007825032230 H -0.496123490000 2.440846920000 -1.044656870000 1.007825032230 H -2.351148360000 2.840248470000 3.214387320000 1.007825032230 H -1.782637760000 -0.463675770000 3.827291660000 1.007825032230 H 2.884063450000 0.215978030000 3.135785690000 1.007825032230 H 2.309960510000 3.514729130000 2.514705090000 1.007825032230 H -1.082914720000 1.345804780000 -5.123961100000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05789 B = 0.01199 C = 0.01048 [cm^-1] Rotational constants: A = 1735.39761 B = 359.33314 C = 314.13709 [MHz] Nuclear repulsion = 687.877594778268190 Charge = 0 Multiplicity = 1 Electrons = 88 Nalpha = 44 Nbeta = 44 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 241 Number of basis functions: 651 Number of Cartesian functions: 735 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1290446 Total Blocks = 8673 Max Points = 256 Max Functions = 537 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 8-11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6-7 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-24 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 791, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3202, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1856, in scf_helper raise ModuleNotFoundError('Python module ddx not found. Solve by installing it: `pip install pyddx`') ModuleNotFoundError: Python module ddx not found. Solve by installing it: `pip install pyddx` ids : {138467470} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 11:50PM Process ID: 99 Host: openff-qca-qm-jw-phos-dc7495cbc-2grlt PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467469', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 4, 1.0], [0, 8, 1.0], [0, 9, 1.0], [1, 2, 1.0], [1, 10, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 12, 1.0], [2, 13, 1.0], [3, 4, 1.0], [3, 5, 1.0], [3, 7, 1.0], [4, 14, 1.0], [4, 15, 1.0], [5, 6, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 7, 1.0], [6, 18, 1.0], [6, 19, 1.0], [7, 20, 1.0], [7, 21, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]1([C:2]([C:3]([C:4]2([C:5]1([H:15])[H:16])[C:6]([C:7]([N+:8]2([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:13])[H:14])([H:11])[H:12])[H:10]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.20014875, -1.90998546, 2.63307375, 3.00102064, 0.91036746, 2.61724161, 0.86281339, 2.34684318, 1.23507882, -0.68678447, 0.32747745, -0.10192941, -0.5381106, -1.9424902, 1.66105799, -3.21855282, 0.95653604, -1.38603533, -2.25009871, -0.24572744, -3.83712103, 0.39696263, -0.38165387, -2.75000835, 2.34453776, -2.75508218, 4.48797098, 3.41609913, -3.01270899, 1.4012576, 3.23992518, 1.63743472, 4.51216821, 4.79753551, 1.15674568, 1.66721938, -0.3918014, 3.25809003, 2.57660732, 1.52928353, 3.81714912, -0.02998791, -1.09865422, -3.70946712, 0.78228877, -1.85673786, -1.59175939, 3.19200801, -4.86052132, 0.0687107, -0.55955072, -3.55564138, 2.96569622, -1.55617546, -2.92852622, -2.13248579, -4.19843894, -2.31174147, 0.86276152, -5.54493019, 1.57070262, 0.93587293, -3.4671838, 1.27432865, -2.06669206, -2.88895463], 'id': 123357101, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]1([C:2]([C:3]([C:4]2([C:5]1([H:15])[H:16])[C:6]([C:7]([N+:8]2([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:13])[H:14])([H:11])[H:12])[H:10]', 'molecular_formula': 'C7H14N', 'molecule_hash': '9d33cac06c993186e5f01e85180854046971e8d0'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C7H14N', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2grlt *** at Thu Sep 26 23:50:56 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-22 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 2.200148750000 -1.909985460000 2.633073750000 12.000000000000 C 3.001020640000 0.910367460000 2.617241610000 12.000000000000 C 0.862813390000 2.346843180000 1.235078820000 12.000000000000 C -0.686784470000 0.327477450000 -0.101929410000 12.000000000000 C -0.538110600000 -1.942490200000 1.661057990000 12.000000000000 C -3.218552820000 0.956536040000 -1.386035330000 12.000000000000 C -2.250098710000 -0.245727440000 -3.837121030000 12.000000000000 N 0.396962630000 -0.381653870000 -2.750008350000 14.003074004430 H 2.344537760000 -2.755082180000 4.487970980000 1.007825032230 H 3.416099130000 -3.012708990000 1.401257600000 1.007825032230 H 3.239925180000 1.637434720000 4.512168210000 1.007825032230 H 4.797535510000 1.156745680000 1.667219380000 1.007825032230 H -0.391801400000 3.258090030000 2.576607320000 1.007825032230 H 1.529283530000 3.817149120000 -0.029987910000 1.007825032230 H -1.098654220000 -3.709467120000 0.782288770000 1.007825032230 H -1.856737860000 -1.591759390000 3.192008010000 1.007825032230 H -4.860521320000 0.068710700000 -0.559550720000 1.007825032230 H -3.555641380000 2.965696220000 -1.556175460000 1.007825032230 H -2.928526220000 -2.132485790000 -4.198438940000 1.007825032230 H -2.311741470000 0.862761520000 -5.544930190000 1.007825032230 H 1.570702620000 0.935872930000 -3.467183800000 1.007825032230 H 1.274328650000 -2.066692060000 -2.888954630000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.13144 B = 0.05264 C = 0.04987 [cm^-1] Rotational constants: A = 3940.41183 B = 1577.97532 C = 1495.05273 [MHz] Nuclear repulsion = 414.879027581428204 Charge = 1 Multiplicity = 1 Electrons = 62 Nalpha = 31 Nbeta = 31 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 202 Number of basis functions: 534 Number of Cartesian functions: 596 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1178547 Total Blocks = 7876 Max Points = 256 Max Functions = 511 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-22 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 791, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3202, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1856, in scf_helper raise ModuleNotFoundError('Python module ddx not found. Solve by installing it: `pip install pyddx`') ModuleNotFoundError: Python module ddx not found. Solve by installing it: `pip install pyddx` ids : {138467469} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 11:50PM Process ID: 792 Host: openff-qca-qm-jw-phos-dc7495cbc-grt5m PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467466', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 11, 1.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 2.0], [1, 9, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 1.0], [3, 7, 1.0], [4, 5, 2.0], [4, 8, 1.0], [5, 6, 1.0], [6, 7, 2.0], [6, 15, 1.0], [8, 9, 2.0], [9, 10, 1.0], [10, 16, 1.0], [10, 17, 1.0], [10, 18, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:15][C:3]1=[C:2]([C:10](=[N:9][C:5]2=[N:6][C:7](=[N:8][N:4]12)[H:16])[C:11]([H:17])([H:18])[H:19])[C:1]([H:12])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.56197079, -1.75946444, -1.03745904, -2.90646987, -0.88932892, -0.47614381, -1.08677394, -0.94898488, -2.25861161, 1.25388164, -0.14448747, -1.63906205, 1.83423208, 0.71501727, 0.70086952, 4.22325852, 1.36359109, 0.76820223, 4.99842625, 0.85472885, -1.59148878, 3.31285882, -0.05597544, -3.13819418, 0.07456683, 0.805776, 2.53394842, -2.18282612, 0.04703509, 1.99061298, -4.11612919, 0.16731429, 4.07322172, -6.92588653, -0.25330488, -0.76098578, -6.11585591, -3.32362537, 0.16739891, -5.71465932, -2.38721438, -2.98027962, -1.33588578, -1.59072208, -4.16366172, 6.90065931, 1.17054017, -2.20211887, -4.87802947, -1.69503377, 4.47321014, -5.68901323, 1.37320419, 3.54353668, -3.24331884, 0.90950668, 5.76151441], 'id': 123357144, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:15][C:3]1=[C:2]([C:10](=[N:9][C:5]2=[N:6][C:7](=[N:8][N:4]12)[H:16])[C:11]([H:17])([H:18])[H:19])[C:1]([H:12])([H:13])[H:14]', 'molecular_formula': 'C7H8N4', 'molecule_hash': '3b5f5fbc0ebea5595199f70a3e37c9bf6d560580'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-grt5m *** at Thu Sep 26 23:50:57 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-27 12:04 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 374 75 364 196 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 11:54PM Process ID: 34 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-ftt5t PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467407', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 4, 2.0], [0, 11, 1.0], [1, 2, 2.0], [1, 8, 1.0], [2, 3, 1.0], [2, 5, 1.0], [3, 4, 1.0], [3, 12, 1.0], [5, 6, 2.0], [5, 7, 1.0], [8, 9, 1.0], [8, 13, 1.0], [8, 14, 1.0], [9, 10, 1.0], [9, 15, 1.0], [9, 16, 1.0], [10, 17, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:12][C:1]1=[N:5][N:4]([C:3](=[C:2]1[C:9]([H:14])([H:15])[C:10]([H:16])([H:17])[O:11][H:18])[C:6](=[O:7])[O-:8])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [0.17259307, -5.10447384, -3.26033815, -0.45961839, -2.51333232, -3.34725144, 0.09245165, -1.67603443, -0.94448129, 0.95255801, -3.68776442, 0.31415257, 1.02187614, -5.79400657, -1.03751402, -0.08103281, 0.87224641, 0.40891433, -0.88703154, 2.62730137, -0.87211337, 0.62898265, 0.78726973, 2.62900153, -1.49045582, -0.9789781, -5.51419201, -1.88876106, -2.53976168, -7.88784017, -2.86264402, -0.95811089, -9.80228952, 0.03716698, -6.48938242, -4.73714128, 1.49448128, -3.61789646, 2.11070844, -3.26877957, -0.11227208, -4.98520707, -0.22692974, 0.57369705, -5.94713704, -0.10903785, -3.37345527, -8.50042316, -3.19827881, -4.08352755, -7.5145879, -3.11547719, -1.92955299, -11.28133134], 'id': 123357154, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:12][C:1]1=[N:5][N:4]([C:3](=[C:2]1[C:9]([H:14])([H:15])[C:10]([H:16])([H:17])[O:11][H:18])[C:6](=[O:7])[O-:8])[H:13]', 'molecular_formula': 'C6H7N2O3', 'molecule_hash': 'f701e8fa0007fdd5fcd56e7e9cb27e29f3f2902e'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C6H7N2O3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'N', 'C', 'O', 'O', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-ftt5t *** at Thu Sep 26 23:54:18 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 9-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 4-5 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7-8, 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12-18 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.172593070000 -5.104473840000 -3.260338150000 12.000000000000 C -0.459618390000 -2.513332320000 -3.347251440000 12.000000000000 C 0.092451650000 -1.676034430000 -0.944481290000 12.000000000000 N 0.952558010000 -3.687764420000 0.314152570000 14.003074004430 N 1.021876140000 -5.794006570000 -1.037514020000 14.003074004430 C -0.081032810000 0.872246410000 0.408914330000 12.000000000000 O -0.887031540000 2.627301370000 -0.872113370000 15.994914619570 O 0.628982650000 0.787269730000 2.629001530000 15.994914619570 C -1.490455820000 -0.978978100000 -5.514192010000 12.000000000000 C -1.888761060000 -2.539761680000 -7.887840170000 12.000000000000 O -2.862644020000 -0.958110890000 -9.802289520000 15.994914619570 H 0.037166980000 -6.489382420000 -4.737141280000 1.007825032230 H 1.494481280000 -3.617896460000 2.110708440000 1.007825032230 H -3.268779570000 -0.112272080000 -4.985207070000 1.007825032230 H -0.226929740000 0.573697050000 -5.947137040000 1.007825032230 H -0.109037850000 -3.373455270000 -8.500423160000 1.007825032230 H -3.198278810000 -4.083527550000 -7.514587900000 1.007825032230 H -3.115477190000 -1.929552990000 -11.281331340000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05258 B = 0.01520 C = 0.01184 [cm^-1] Rotational constants: A = 1576.33756 B = 455.64363 C = 354.99130 [MHz] Nuclear repulsion = 594.511842412403212 Charge = -1 Multiplicity = 1 Electrons = 82 Nalpha = 41 Nbeta = 41 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 195 Number of basis functions: 535 Number of Cartesian functions: 608 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 977032 Total Blocks = 6660 Max Points = 256 Max Functions = 452 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 9-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 4-5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7-8, 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-18 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 0.091332 -2.701171 -1.725297 2.118050 6.00 -0.243220 -1.329998 -1.771289 2.118050 6.00 0.048923 -0.886919 -0.499798 2.118050 7.00 0.504072 -1.951481 0.166242 2.013000 7.00 0.540754 -3.066056 -0.549029 2.013000 6.00 -0.042881 0.461573 0.216388 2.118050 8.00 -0.469397 1.390308 -0.461503 1.925000 8.00 0.332843 0.416605 1.391208 1.925000 6.00 -0.788715 -0.518053 -2.917985 2.118050 6.00 -0.999489 -1.343984 -4.174065 2.118050 8.00 -1.514846 -0.507010 -5.187148 1.925000 1.00 0.019668 -3.434033 -2.506787 1.587300 1.00 0.790845 -1.914508 1.116939 1.587300 1.00 -1.729764 -0.059412 -2.638058 1.587300 1.00 -0.120086 0.303587 -3.147089 1.587300 1.00 -0.057700 -1.785156 -4.498230 1.587300 1.00 -1.692456 -2.160910 -3.976549 1.587300 1.00 -1.648640 -1.021075 -5.969823 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 0.172593 -5.104474 -3.260338 4.002534 6.00 -0.459618 -2.513332 -3.347251 4.002534 6.00 0.092452 -1.676034 -0.944481 4.002534 7.00 0.952558 -3.687764 0.314153 3.804019 7.00 1.021876 -5.794007 -1.037514 3.804019 6.00 -0.081033 0.872246 0.408914 4.002534 8.00 -0.887032 2.627301 -0.872113 3.637723 8.00 0.628983 0.787270 2.629002 3.637723 6.00 -1.490456 -0.978978 -5.514192 4.002534 6.00 -1.888761 -2.539762 -7.887840 4.002534 8.00 -2.862644 -0.958111 -9.802290 3.637723 1.00 0.037167 -6.489382 -4.737141 2.999562 1.00 1.494481 -3.617896 2.110708 2.999562 1.00 -3.268780 -0.112272 -4.985207 2.999562 1.00 -0.226930 0.573697 -5.947137 2.999562 1.00 -0.109038 -3.373455 -8.500423 2.999562 1.00 -3.198279 -4.083528 -7.514588 2.999562 1.00 -3.115477 -1.929553 -11.281331 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 1.893 GiB; user supplied 1.893 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 1937 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.2157 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 317 Number of basis functions: 961 Number of Cartesian functions: 1139 Spherical Harmonics?: true Max angular momentum: 4 Cached 25.0% of DFT collocation blocks in 2.444 [GiB]. Minimum eigenvalue in the overlap matrix is 5.0651088078E-07. Reciprocal condition number of the overlap matrix is 3.0094288518E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 535 535 ------------------------- Total 535 535 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -567.22901158317279 -5.67229e+02 0.00000e+00 @DF-RKS iter 1: -567.08547890434613 1.43533e-01 2.34971e-03 DIIS/ADIIS @DF-RKS iter 2: -564.60699199395367 2.47849e+00 5.23168e-03 DIIS/ADIIS @DF-RKS iter 3: -567.31367348722347 -2.70668e+00 1.51348e-03 DIIS/ADIIS @DF-RKS iter 4: -568.09120215310156 -7.77529e-01 3.86619e-03 DIIS/ADIIS @DF-RKS iter 5: -569.12999950781716 -1.03880e+00 4.28927e-03 DIIS/ADIIS @DF-RKS iter 6: -569.44404042455403 -3.14041e-01 4.46168e-03 DIIS/ADIIS @DF-RKS iter 7: -569.65659163071064 -2.12551e-01 4.49359e-03 DIIS/ADIIS @DF-RKS iter 8: -569.79617990501777 -1.39588e-01 4.47427e-03 DIIS/ADIIS @DF-RKS iter 9: -569.81037425259831 -1.41943e-02 4.48828e-03 DIIS/ADIIS @DF-RKS iter 10: -569.81395271814677 -3.57847e-03 4.48668e-03 DIIS/ADIIS @DF-RKS iter 11: -569.86770842574128 -5.37557e-02 4.51146e-03 DIIS/ADIIS @DF-RKS iter 12: -571.34516074573378 -1.47745e+00 5.03768e-03 DIIS/ADIIS @DF-RKS iter 13: -573.74713307552486 -2.40197e+00 7.11934e-03 DIIS/ADIIS @DF-RKS iter 14: -572.34125153216019 1.40588e+00 1.05770e-02 DIIS/ADIIS @DF-RKS iter 15: -571.82579535191348 5.15456e-01 1.17102e-02 DIIS/ADIIS @DF-RKS iter 16: -589.46157052793694 -1.76358e+01 7.15599e-03 DIIS/ADIIS @DF-RKS iter 17: -589.59497478191872 -1.33404e-01 9.81232e-03 DIIS/ADIIS @DF-RKS iter 18: -601.07805508063007 -1.14831e+01 8.56344e-03 DIIS/ADIIS @DF-RKS iter 19: -602.33378362905626 -1.25573e+00 8.18021e-03 DIIS/ADIIS @DF-RKS iter 20: -601.47534743746030 8.58436e-01 8.65328e-03 DIIS/ADIIS @DF-RKS iter 21: -603.86143674282891 -2.38609e+00 7.99665e-03 DIIS/ADIIS @DF-RKS iter 22: -608.65339892932161 -4.79196e+00 9.35273e-03 DIIS/ADIIS @DF-RKS iter 23: -613.78227894188763 -5.12888e+00 1.67590e-02 DIIS/ADIIS @DF-RKS iter 24: -632.24593145517895 -1.84637e+01 9.09389e-03 DIIS/ADIIS @DF-RKS iter 25: -632.08042679890696 1.65505e-01 1.06741e-02 DIIS/ADIIS @DF-RKS iter 26: -636.86562436298232 -4.78520e+00 9.01476e-03 DIIS/ADIIS @DF-RKS iter 27: -638.77878771116366 -1.91316e+00 1.17260e-02 DIIS/ADIIS @DF-RKS iter 28: -646.26163909042123 -7.48285e+00 8.79464e-03 DIIS/ADIIS @DF-RKS iter 29: -646.27197028457226 -1.03312e-02 1.03512e-02 DIIS/ADIIS @DF-RKS iter 30: -646.67463456837265 -4.02664e-01 1.01497e-02 DIIS/ADIIS @DF-RKS iter 31: -646.80184544001349 -1.27211e-01 1.02302e-02 DIIS/ADIIS @DF-RKS iter 32: -647.90830467839805 -1.10646e+00 1.12621e-02 DIIS/ADIIS @DF-RKS iter 33: -651.43959094999548 -3.53129e+00 7.79488e-03 DIIS/ADIIS @DF-RKS iter 34: -649.15122437390062 2.28837e+00 1.23670e-02 DIIS/ADIIS @DF-RKS iter 35: -652.54128133893414 -3.39006e+00 1.14894e-02 DIIS/ADIIS @DF-RKS iter 36: -652.73779451451480 -1.96513e-01 1.15221e-02 DIIS/ADIIS @DF-RKS iter 37: -647.57995751420037 5.15784e+00 1.64676e-02 DIIS/ADIIS @DF-RKS iter 38: -648.97738807670430 -1.39743e+00 1.46644e-02 DIIS/ADIIS @DF-RKS iter 39: -657.87282427717810 -8.89544e+00 1.51573e-02 DIIS/ADIIS @DF-RKS iter 40: -659.92643138008134 -2.05361e+00 1.41617e-02 DIIS/ADIIS @DF-RKS iter 41: -660.71843708853430 -7.92006e-01 1.50899e-02 DIIS/ADIIS @DF-RKS iter 42: -660.79377868114398 -7.53416e-02 1.51701e-02 DIIS/ADIIS @DF-RKS iter 43: -661.92951232883638 -1.13573e+00 1.41219e-02 DIIS/ADIIS @DF-RKS iter 44: -661.45886079545562 4.70652e-01 1.60808e-02 DIIS/ADIIS @DF-RKS iter 45: -669.40377851646303 -7.94492e+00 1.87022e-02 DIIS/ADIIS @DF-RKS iter 46: -670.61762073002683 -1.21384e+00 2.14158e-02 DIIS/ADIIS @DF-RKS iter 47: -672.91914397882294 -2.30152e+00 1.53680e-02 DIIS/ADIIS @DF-RKS iter 48: -679.56603812750859 -6.64689e+00 1.34111e-02 DIIS/ADIIS @DF-RKS iter 49: -685.91869999880828 -6.35266e+00 1.06086e-02 DIIS/ADIIS @DF-RKS iter 50: -687.75544007159192 -1.83674e+00 1.11238e-02 DIIS/ADIIS @DF-RKS iter 51: -696.17619363701147 -8.42075e+00 7.72436e-03 DIIS/ADIIS @DF-RKS iter 52: -699.19576770506910 -3.01957e+00 8.59051e-03 DIIS/ADIIS @DF-RKS iter 53: -701.32215974207179 -2.12639e+00 6.08176e-03 DIIS/ADIIS @DF-RKS iter 54: -702.56490875150826 -1.24275e+00 8.09798e-03 DIIS/ADIIS @DF-RKS iter 55: -706.70348522369432 -4.13858e+00 3.92660e-03 DIIS/ADIIS @DF-RKS iter 56: -706.49230562703360 2.11180e-01 5.04907e-03 DIIS/ADIIS @DF-RKS iter 57: -707.86347389996456 -1.37117e+00 2.58079e-03 DIIS/ADIIS @DF-RKS iter 58: -707.97673631302951 -1.13262e-01 1.95017e-03 DIIS/ADIIS @DF-RKS iter 59: -708.45328145000985 -4.76545e-01 1.30887e-03 DIIS/ADIIS @DF-RKS iter 60: -708.61067177772611 -1.57390e-01 1.51850e-03 DIIS/ADIIS @DF-RKS iter 61: -708.63960212907773 -2.89304e-02 1.49805e-03 DIIS/ADIIS @DF-RKS iter 62: -708.78510003021142 -1.45498e-01 1.39451e-03 DIIS/ADIIS @DF-RKS iter 63: -708.91708142982020 -1.31981e-01 1.30966e-03 DIIS/ADIIS @DF-RKS iter 64: -707.83748551718816 1.07960e+00 2.37187e-03 DIIS/ADIIS @DF-RKS iter 65: -708.99078529752921 -1.15330e+00 1.24068e-03 DIIS/ADIIS @DF-RKS iter 66: -709.02113868250535 -3.03534e-02 1.23911e-03 DIIS/ADIIS @DF-RKS iter 67: -709.05488563414838 -3.37470e-02 1.16704e-03 DIIS/ADIIS @DF-RKS iter 68: -709.11927962083723 -6.43940e-02 1.00192e-03 DIIS/ADIIS @DF-RKS iter 69: -709.22265118974917 -1.03372e-01 8.23418e-04 DIIS/ADIIS @DF-RKS iter 70: -709.31579053322616 -9.31393e-02 3.08425e-04 DIIS/ADIIS @DF-RKS iter 71: -709.33150069035514 -1.57102e-02 1.36012e-04 DIIS/ADIIS @DF-RKS iter 72: -709.33524344383545 -3.74275e-03 9.20533e-05 DIIS @DF-RKS iter 73: -709.33675839339071 -1.51495e-03 6.12308e-05 DIIS @DF-RKS iter 74: -709.33914597754779 -2.38758e-03 4.35137e-05 DIIS @DF-RKS iter 75: -709.34057427402081 -1.42830e-03 3.38652e-05 DIIS @DF-RKS iter 76: -709.34128567797200 -7.11404e-04 3.36269e-05 DIIS @DF-RKS iter 77: -709.34115613037466 1.29548e-04 3.37707e-05 DIIS 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DIIS @DF-RKS iter 93: -709.34138776361613 -6.52019e-04 5.56424e-05 DIIS @DF-RKS iter 94: -709.34145224263102 -6.44790e-05 5.75554e-05 DIIS @DF-RKS iter 95: -709.34124551190894 2.06731e-04 5.65863e-05 DIIS @DF-RKS iter 96: -709.34010116341858 1.14435e-03 5.95184e-05 DIIS @DF-RKS iter 97: -709.34014315101058 -4.19876e-05 5.89361e-05 DIIS @DF-RKS iter 98: -709.33992722351502 2.15927e-04 6.10607e-05 DIIS @DF-RKS iter 99: -709.34112958114611 -1.20236e-03 5.44221e-05 DIIS @DF-RKS iter 100: -709.34940031328483 -8.27073e-03 1.21583e-04 DIIS/ADIIS @DF-RKS iter 101: -709.34542187394914 3.97844e-03 1.25903e-04 DIIS/ADIIS @DF-RKS iter 102: -709.34434650970684 1.07536e-03 1.11092e-04 DIIS/ADIIS @DF-RKS iter 103: -709.34199796074199 2.34855e-03 6.90640e-05 DIIS @DF-RKS iter 104: -709.34357274865431 -1.57479e-03 7.92318e-05 DIIS @DF-RKS iter 105: -709.34352908318431 4.36655e-05 7.93725e-05 DIIS @DF-RKS iter 106: -709.34169309442484 1.83599e-03 7.56766e-05 DIIS @DF-RKS iter 107: -709.34179554207640 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1.40663e-04 8.13734e-05 DIIS @DF-RKS iter 167: -709.33807907116397 3.57253e-03 1.11786e-04 DIIS/ADIIS @DF-RKS iter 168: -709.34169988868734 -3.62082e-03 6.03812e-05 DIIS @DF-RKS iter 169: -709.34116949134204 5.30397e-04 6.28365e-05 DIIS @DF-RKS iter 170: -709.34189795586190 -7.28465e-04 6.16765e-05 DIIS @DF-RKS iter 171: -709.34231755360611 -4.19598e-04 6.35705e-05 DIIS @DF-RKS iter 172: -709.34216572888454 1.51825e-04 6.05098e-05 DIIS @DF-RKS iter 173: -709.34430686164410 -2.14113e-03 5.61964e-05 DIIS @DF-RKS iter 174: -709.34306306662700 1.24380e-03 5.20865e-05 DIIS @DF-RKS iter 175: -709.34302068447369 4.23822e-05 5.47465e-05 DIIS @DF-RKS iter 176: -709.34280697822715 2.13706e-04 5.16686e-05 DIIS @DF-RKS iter 177: -709.34227884177039 5.28136e-04 5.27195e-05 DIIS @DF-RKS iter 178: -709.34250335421143 -2.24512e-04 5.59496e-05 DIIS @DF-RKS iter 179: -709.34088578620708 1.61757e-03 5.76279e-05 DIIS @DF-RKS iter 180: -709.33517517893767 5.71061e-03 1.31798e-04 DIIS/ADIIS @DF-RKS iter 181: -709.34200039524922 -6.82522e-03 4.44804e-05 DIIS @DF-RKS iter 182: -709.34157074465838 4.29651e-04 4.83495e-05 DIIS @DF-RKS iter 183: -709.34104457278409 5.26172e-04 4.88647e-05 DIIS @DF-RKS iter 184: -709.33946485668844 1.57972e-03 5.71279e-05 DIIS @DF-RKS iter 185: -709.33981222348189 -3.47367e-04 5.25564e-05 DIIS @DF-RKS iter 186: -709.33977090827989 4.13152e-05 5.36452e-05 DIIS @DF-RKS iter 187: -709.34172762830531 -1.95672e-03 4.19901e-05 DIIS @DF-RKS iter 188: -709.34152389904239 2.03729e-04 4.05332e-05 DIIS @DF-RKS iter 189: -709.34161605837323 -9.21593e-05 3.88305e-05 DIIS @DF-RKS iter 190: -709.34169297729386 -7.69189e-05 3.90501e-05 DIIS @DF-RKS iter 191: -709.34213504833792 -4.42071e-04 4.06750e-05 DIIS @DF-RKS iter 192: -709.34253573201079 -4.00684e-04 4.20607e-05 DIIS @DF-RKS iter 193: -709.34172728842350 8.08444e-04 4.17329e-05 DIIS @DF-RKS iter 194: -709.34199037014969 -2.63082e-04 4.69505e-05 DIIS @DF-RKS iter 195: -709.34098178212662 1.00859e-03 5.00282e-05 DIIS @DF-RKS iter 196: -709.34112603627818 -1.44254e-04 4.89556e-05 DIIS @DF-RKS iter 197: -709.34080800409197 3.18032e-04 4.48656e-05 DIIS @DF-RKS iter 198: -709.34054838420479 2.59620e-04 4.85866e-05 DIIS @DF-RKS iter 199: -709.34037361275864 1.74771e-04 5.03613e-05 DIIS @DF-RKS iter 200: -709.34051685483496 -1.43242e-04 5.23775e-05 DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy raise e File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm) psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations. ids : {138467407} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 12:56AM Process ID: 97 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-ftt5t PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467411', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 13, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 6, 1.0], [4, 5, 1.0], [4, 15, 1.0], [5, 16, 1.0], [6, 7, 1.0], [6, 11, 1.0], [6, 17, 1.0], [7, 8, 1.0], [7, 10, 1.0], [7, 18, 1.0], [8, 9, 1.0], [8, 19, 1.0], [8, 20, 1.0], [9, 21, 1.0], [9, 22, 1.0], [9, 23, 1.0], [10, 24, 1.0], [11, 25, 1.0], [11, 26, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:17])[H:16])[C:7]([H:18])([C:8]([H:19])([C:9]([H:20])([H:21])[N+:10]([H:22])([H:23])[H:24])[O:11][H:25])[N:12]([H:26])[H:27])[H:15])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.54961448, -7.73976615, 6.79430638, -3.51014093, -6.22052106, 5.94132418, -2.99445336, -4.09480506, 4.51113376, -0.51184149, -3.44375626, 3.91516556, 1.43329581, -4.98366887, 4.77331852, 0.9205458, -7.11951104, 6.2072955, 0.07982628, -1.11504936, 2.32959469, -0.79658716, -1.48032396, -0.41254938, 0.0142173, 0.74477648, -2.05130444, -0.38462845, 0.00895477, -4.78140947, 0.30374502, -3.59509116, -1.57089683, -0.9533676, 1.27690525, 3.21448514, -1.95115577, -9.38780165, 7.91017335, -5.43290247, -6.69120047, 6.39481469, -4.54734832, -2.94073715, 3.87791919, 3.36446517, -4.50978811, 4.34566894, 2.44954363, -8.28130569, 6.86759135, 2.11673384, -0.90383599, 2.26366734, -2.84785544, -1.63828732, -0.45902334, -1.04668928, 2.43768165, -1.67271798, 2.01100672, 1.11350958, -1.85141668, 0.38967773, -1.72118975, -5.05970063, 0.40771291, 1.2526343, -5.99176953, -2.23821566, -0.12335769, -5.21726793, 0.08154823, -5.06566507, -0.56102533, 0.01946805, 1.90514912, 4.71228242, -2.74901281, 1.0910923, 3.78770917], 'id': 123357163, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:17])[H:16])[C:7]([H:18])([C:8]([H:19])([C:9]([H:20])([H:21])[N+:10]([H:22])([H:23])[H:24])[O:11][H:25])[N:12]([H:26])[H:27])[H:15])[H:14]', 'molecular_formula': 'C9H15N2O', 'molecule_hash': '52f4e31336c82a5e04b19730f103a87a2c480657'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C9H15N2O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-ftt5t *** at Fri Sep 27 00:56:42 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-9 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10, 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-27 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.549614480000 -7.739766150000 6.794306380000 12.000000000000 C -3.510140930000 -6.220521060000 5.941324180000 12.000000000000 C -2.994453360000 -4.094805060000 4.511133760000 12.000000000000 C -0.511841490000 -3.443756260000 3.915165560000 12.000000000000 C 1.433295810000 -4.983668870000 4.773318520000 12.000000000000 C 0.920545800000 -7.119511040000 6.207295500000 12.000000000000 C 0.079826280000 -1.115049360000 2.329594690000 12.000000000000 C -0.796587160000 -1.480323960000 -0.412549380000 12.000000000000 C 0.014217300000 0.744776480000 -2.051304440000 12.000000000000 N -0.384628450000 0.008954770000 -4.781409470000 14.003074004430 O 0.303745020000 -3.595091160000 -1.570896830000 15.994914619570 N -0.953367600000 1.276905250000 3.214485140000 14.003074004430 H -1.951155770000 -9.387801650000 7.910173350000 1.007825032230 H -5.432902470000 -6.691200470000 6.394814690000 1.007825032230 H -4.547348320000 -2.940737150000 3.877919190000 1.007825032230 H 3.364465170000 -4.509788110000 4.345668940000 1.007825032230 H 2.449543630000 -8.281305690000 6.867591350000 1.007825032230 H 2.116733840000 -0.903835990000 2.263667340000 1.007825032230 H -2.847855440000 -1.638287320000 -0.459023340000 1.007825032230 H -1.046689280000 2.437681650000 -1.672717980000 1.007825032230 H 2.011006720000 1.113509580000 -1.851416680000 1.007825032230 H 0.389677730000 -1.721189750000 -5.059700630000 1.007825032230 H 0.407712910000 1.252634300000 -5.991769530000 1.007825032230 H -2.238215660000 -0.123357690000 -5.217267930000 1.007825032230 H 0.081548230000 -5.065665070000 -0.561025330000 1.007825032230 H 0.019468050000 1.905149120000 4.712282420000 1.007825032230 H -2.749012810000 1.091092300000 3.787709170000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05769 B = 0.01029 C = 0.00978 [cm^-1] Rotational constants: A = 1729.43414 B = 308.48702 C = 293.12498 [MHz] Nuclear repulsion = 721.520942279531369 Charge = 1 Multiplicity = 1 Electrons = 90 Nalpha = 45 Nbeta = 45 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 262 Number of basis functions: 702 Number of Cartesian functions: 789 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1446303 Total Blocks = 9658 Max Points = 256 Max Functions = 587 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-9 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10, 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-27 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.820021 -4.095708 3.595392 2.118050 6.00 -1.857487 -3.291758 3.144013 2.118050 6.00 -1.584596 -2.166878 2.387189 2.118050 6.00 -0.270855 -1.822357 2.071816 2.118050 6.00 0.758467 -2.637244 2.525931 2.118050 6.00 0.487132 -3.767483 3.284759 2.118050 6.00 0.042242 -0.590059 1.232768 2.118050 6.00 -0.421536 -0.783354 -0.218312 2.118050 6.00 0.007523 0.394119 -1.085504 2.118050 7.00 -0.203537 0.004739 -2.530213 2.013000 8.00 0.160735 -1.902440 -0.831283 1.925000 7.00 -0.504500 0.675709 1.701032 2.013000 1.00 -1.032507 -4.967811 4.185883 1.587300 1.00 -2.874968 -3.540831 3.383990 1.587300 1.00 -2.406353 -1.556171 2.052106 1.587300 1.00 1.780398 -2.386477 2.299629 1.587300 1.00 1.296243 -4.382278 3.634173 1.587300 1.00 1.120127 -0.478289 1.197881 1.587300 1.00 -1.507020 -0.866944 -0.242905 1.587300 1.00 -0.553884 1.289966 -0.885164 1.587300 1.00 1.064179 0.589244 -0.979728 1.587300 1.00 0.206209 -0.910814 -2.677478 1.587300 1.00 0.215752 0.662866 -3.170708 1.587300 1.00 -1.184413 -0.065278 -2.760859 1.587300 1.00 0.043153 -2.680635 -0.296882 1.587300 1.00 0.010302 1.008161 2.493632 1.587300 1.00 -1.454715 0.577381 2.004369 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.549614 -7.739766 6.794306 4.002534 6.00 -3.510141 -6.220521 5.941324 4.002534 6.00 -2.994453 -4.094805 4.511134 4.002534 6.00 -0.511841 -3.443756 3.915166 4.002534 6.00 1.433296 -4.983669 4.773319 4.002534 6.00 0.920546 -7.119511 6.207295 4.002534 6.00 0.079826 -1.115049 2.329595 4.002534 6.00 -0.796587 -1.480324 -0.412549 4.002534 6.00 0.014217 0.744776 -2.051304 4.002534 7.00 -0.384628 0.008955 -4.781409 3.804019 8.00 0.303745 -3.595091 -1.570897 3.637723 7.00 -0.953368 1.276905 3.214485 3.804019 1.00 -1.951156 -9.387802 7.910173 2.999562 1.00 -5.432902 -6.691200 6.394815 2.999562 1.00 -4.547348 -2.940737 3.877919 2.999562 1.00 3.364465 -4.509788 4.345669 2.999562 1.00 2.449544 -8.281306 6.867591 2.999562 1.00 2.116734 -0.903836 2.263667 2.999562 1.00 -2.847855 -1.638287 -0.459023 2.999562 1.00 -1.046689 2.437682 -1.672718 2.999562 1.00 2.011007 1.113510 -1.851417 2.999562 1.00 0.389678 -1.721190 -5.059701 2.999562 1.00 0.407713 1.252634 -5.991770 2.999562 1.00 -2.238216 -0.123358 -5.217268 2.999562 1.00 0.081548 -5.065665 -0.561025 2.999562 1.00 0.019468 1.905149 4.712282 2.999562 1.00 -2.749013 1.091092 3.787709 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.850 GiB; user supplied 3.850 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3942 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.7004 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 390 Number of basis functions: 1176 Number of Cartesian functions: 1380 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.6% of DFT collocation blocks in 0.675 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1370346774E-07. Reciprocal condition number of the overlap matrix is 2.1854317423E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 702 702 ------------------------- Total 702 702 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -535.91442508668229 -5.35914e+02 0.00000e+00 @DF-RKS iter 1: -535.37353584458720 5.40889e-01 1.83783e-03 DIIS/ADIIS @DF-RKS iter 2: -534.04827743549981 1.32526e+00 4.03910e-03 DIIS/ADIIS @DF-RKS iter 3: -534.37807146802118 -3.29794e-01 1.84416e-03 DIIS/ADIIS @DF-RKS iter 4: -537.96723446073690 -3.58916e+00 7.86916e-03 DIIS/ADIIS @DF-RKS iter 5: -545.43152655315214 -7.46429e+00 9.72403e-03 DIIS/ADIIS @DF-RKS iter 6: -563.45063357033575 -1.80191e+01 1.28071e-02 DIIS/ADIIS @DF-RKS iter 7: -582.15868199695194 -1.87080e+01 1.41433e-02 DIIS/ADIIS @DF-RKS iter 8: -587.20810097841343 -5.04942e+00 1.25166e-02 DIIS/ADIIS @DF-RKS iter 9: -586.42559708195245 7.82504e-01 1.27886e-02 DIIS/ADIIS @DF-RKS iter 10: -586.78841726572125 -3.62820e-01 1.26880e-02 DIIS/ADIIS @DF-RKS iter 11: -586.96573872543797 -1.77321e-01 1.26312e-02 DIIS/ADIIS @DF-RKS iter 12: -591.09647492218085 -4.13074e+00 1.30856e-02 DIIS/ADIIS @DF-RKS iter 13: -598.29164761867355 -7.19517e+00 1.14347e-02 DIIS/ADIIS @DF-RKS iter 14: -624.37983969296101 -2.60882e+01 1.52866e-02 DIIS/ADIIS @DF-RKS iter 15: -646.01723415875745 -2.16374e+01 9.67906e-03 DIIS/ADIIS @DF-RKS iter 16: -649.93874749927181 -3.92151e+00 9.66019e-03 DIIS/ADIIS @DF-RKS iter 17: -663.68213895333884 -1.37434e+01 6.15845e-03 DIIS/ADIIS @DF-RKS iter 18: -666.57609974514389 -2.89396e+00 6.20337e-03 DIIS/ADIIS @DF-RKS iter 19: -672.53314758205238 -5.95705e+00 3.27217e-03 DIIS/ADIIS @DF-RKS iter 20: -670.61718892708018 1.91596e+00 5.10779e-03 DIIS/ADIIS @DF-RKS iter 21: -675.24232639976458 -4.62514e+00 2.20112e-03 DIIS/ADIIS @DF-RKS iter 22: -675.54980415182695 -3.07478e-01 2.20016e-03 DIIS/ADIIS @DF-RKS iter 23: -676.29489534111701 -7.45091e-01 1.49635e-03 DIIS/ADIIS @DF-RKS iter 24: -676.82077259693710 -5.25877e-01 1.31571e-03 DIIS/ADIIS @DF-RKS iter 25: -677.12275629763508 -3.01984e-01 1.30674e-03 DIIS/ADIIS @DF-RKS iter 26: -677.33964629134027 -2.16890e-01 9.76932e-04 DIIS/ADIIS @DF-RKS iter 27: -677.37077060701677 -3.11243e-02 9.26166e-04 DIIS/ADIIS @DF-RKS iter 28: -677.55018264662226 -1.79412e-01 3.64684e-04 DIIS/ADIIS @DF-RKS iter 29: -677.54182103906271 8.36161e-03 3.78276e-04 DIIS/ADIIS @DF-RKS iter 30: -677.59184508298745 -5.00240e-02 1.06975e-04 DIIS/ADIIS @DF-RKS iter 31: -677.59458257209974 -2.73749e-03 8.44644e-05 DIIS @DF-RKS iter 32: -677.59763517798137 -3.05261e-03 5.29677e-05 DIIS @DF-RKS iter 33: -677.59887643203433 -1.24125e-03 3.39430e-05 DIIS @DF-RKS iter 34: -677.59984428728228 -9.67855e-04 2.31023e-05 DIIS @DF-RKS iter 35: -677.60031768797899 -4.73401e-04 1.20534e-05 DIIS @DF-RKS iter 36: -677.60057185315259 -2.54165e-04 9.51451e-06 DIIS @DF-RKS iter 37: -677.60070203012447 -1.30177e-04 4.95422e-06 DIIS @DF-RKS iter 38: -677.60073680650066 -3.47764e-05 6.37727e-06 DIIS @DF-RKS iter 39: -677.60075798273988 -2.11762e-05 2.57141e-06 DIIS @DF-RKS iter 40: -677.60075787149185 1.11248e-07 1.43407e-06 DIIS @DF-RKS iter 41: -677.60075875021960 -8.78728e-07 5.61661e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 90.0007476961 ; deviation = 7.477e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -45.074733 2A -26.090558 3A -22.608643 4A -17.828827 5A -17.808961 6A -17.805977 7A -13.624560 8A -13.620417 9A -13.580646 10A -13.561247 11A -13.549160 12A -13.449904 13A -13.447870 14A -13.355470 15A -13.210739 16A -12.978775 17A -11.162534 18A -9.817642 19A -9.663807 20A -8.977072 21A -8.098486 22A -7.735380 23A -7.013635 24A -6.794981 25A -6.155551 26A -5.879530 27A -5.363277 28A --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-27 15:00 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 425 75 424 85 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 12:56PM Process ID: 709 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-hnc9w PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467474', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [1, 4, 1.0], [1, 6, 1.0], [2, 3, 1.0], [2, 11, 1.0], [2, 12, 1.0], [3, 13, 1.0], [4, 5, 1.0], [4, 14, 1.0], [4, 15, 1.0], [5, 16, 1.0], [6, 7, 2.0], [6, 17, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:18][C:7](=[O:8])[C:2]([C:1]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[O:4][H:14])[C:5]([H:15])([H:16])[O:6][H:17]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.21193666, 0.39350157, 3.00856127, -0.02691186, 0.06308332, 0.39081665, -1.81007098, -1.324573, -1.43654128, -2.13647929, -3.86946909, -0.7606755, 0.69862401, 2.6375481, -0.73621387, -1.51617622, 4.01994086, -1.18803101, 2.3984672, -1.4765039, 0.56870352, 3.52703002, -1.86482158, 2.46847443, 0.09661668, 1.30588333, 4.28910009, -1.68649608, -1.41979242, 3.83709047, -2.90753117, 1.53322499, 2.88233426, -1.00095925, -1.34796015, -3.31748342, -3.6011256, -0.34153621, -1.5495433, -3.24673122, -3.99650104, 0.63574059, 1.92880346, 3.62951566, 0.57613182, 1.74221818, 2.36650632, -2.4903364, -1.09884266, 5.64336565, -1.81410532, 3.11400295, -2.19800493, -1.23486915], 'id': 89985533, 'identifiers': {'molecular_formula': 'C5H10O3', 'molecule_hash': '2c44048d502213c3567bfe67fcfb4a779a54b9b6'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C5H10O3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'O', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-hnc9w *** at Fri Sep 27 12:56:03 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 4, 6, 8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-18 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.211936660000 0.393501570000 3.008561270000 12.000000000000 C -0.026911860000 0.063083320000 0.390816650000 12.000000000000 C -1.810070980000 -1.324573000000 -1.436541280000 12.000000000000 O -2.136479290000 -3.869469090000 -0.760675500000 15.994914619570 C 0.698624010000 2.637548100000 -0.736213870000 12.000000000000 O -1.516176220000 4.019940860000 -1.188031010000 15.994914619570 C 2.398467200000 -1.476503900000 0.568703520000 12.000000000000 O 3.527030020000 -1.864821580000 2.468474430000 15.994914619570 H 0.096616680000 1.305883330000 4.289100090000 1.007825032230 H -1.686496080000 -1.419792420000 3.837090470000 1.007825032230 H -2.907531170000 1.533224990000 2.882334260000 1.007825032230 H -1.000959250000 -1.347960150000 -3.317483420000 1.007825032230 H -3.601125600000 -0.341536210000 -1.549543300000 1.007825032230 H -3.246731220000 -3.996501040000 0.635740590000 1.007825032230 H 1.928803460000 3.629515660000 0.576131820000 1.007825032230 H 1.742218180000 2.366506320000 -2.490336400000 1.007825032230 H -1.098842660000 5.643365650000 -1.814105320000 1.007825032230 H 3.114002950000 -2.198004930000 -1.234869150000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.07716 B = 0.05785 C = 0.04347 [cm^-1] Rotational constants: A = 2313.28171 B = 1734.38918 C = 1303.30912 [MHz] Nuclear repulsion = 408.796889318805086 Charge = 0 Multiplicity = 1 Electrons = 64 Nalpha = 32 Nbeta = 32 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 177 Number of basis functions: 475 Number of Cartesian functions: 533 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 974210 Total Blocks = 6553 Max Points = 256 Max Functions = 444 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 4, 6, 8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-18 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.641329 0.208232 1.592062 2.118050 6.00 -0.014241 0.033382 0.206811 2.118050 6.00 -0.957848 -0.700934 -0.760185 2.118050 8.00 -1.130576 -2.047635 -0.402532 1.925000 6.00 0.369696 1.395730 -0.389588 2.118050 8.00 -0.802326 2.127261 -0.628679 1.925000 6.00 1.269214 -0.781332 0.300945 2.118050 8.00 1.866424 -0.986821 1.306260 1.925000 1.00 0.051127 0.691044 2.269694 1.587300 1.00 -0.892455 -0.751322 2.030501 1.587300 1.00 -1.538599 0.811348 1.525266 1.587300 1.00 -0.529685 -0.713310 -1.755537 1.587300 1.00 -1.905634 -0.180733 -0.819983 1.587300 1.00 -1.718096 -2.114857 0.336419 1.587300 1.00 1.020679 1.920657 0.304876 1.587300 1.00 0.921942 1.252301 -1.317829 1.587300 1.00 -0.581482 2.986340 -0.959983 1.587300 1.00 1.647859 -1.163134 -0.653465 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.211937 0.393502 3.008561 4.002534 6.00 -0.026912 0.063083 0.390817 4.002534 6.00 -1.810071 -1.324573 -1.436541 4.002534 8.00 -2.136479 -3.869469 -0.760675 3.637723 6.00 0.698624 2.637548 -0.736214 4.002534 8.00 -1.516176 4.019941 -1.188031 3.637723 6.00 2.398467 -1.476504 0.568704 4.002534 8.00 3.527030 -1.864822 2.468474 3.637723 1.00 0.096617 1.305883 4.289100 2.999562 1.00 -1.686496 -1.419792 3.837090 2.999562 1.00 -2.907531 1.533225 2.882334 2.999562 1.00 -1.000959 -1.347960 -3.317483 2.999562 1.00 -3.601126 -0.341536 -1.549543 2.999562 1.00 -3.246731 -3.996501 0.635741 2.999562 1.00 1.928803 3.629516 0.576132 2.999562 1.00 1.742218 2.366506 -2.490336 2.999562 1.00 -1.098843 5.643366 -1.814105 2.999562 1.00 3.114003 -2.198005 -1.234869 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 1.317 GiB; user supplied 1.317 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 1348 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 4.6209 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 260 Number of basis functions: 786 Number of Cartesian functions: 924 Spherical Harmonics?: true Max angular momentum: 4 Cached 25.0% of DFT collocation blocks in 2.446 [GiB]. Minimum eigenvalue in the overlap matrix is 2.8823974669E-06. Reciprocal condition number of the overlap matrix is 1.5356375745E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 475 475 ------------------------- Total 475 475 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -421.27701538171840 -4.21277e+02 0.00000e+00 @DF-RKS iter 1: -421.35221028811685 -7.51949e-02 2.37021e-03 ADIIS/DIIS @DF-RKS iter 2: -416.53837400888352 4.81384e+00 1.26794e-02 ADIIS/DIIS @DF-RKS iter 3: -424.28516576971930 -7.74679e+00 6.64094e-03 ADIIS/DIIS @DF-RKS iter 4: -437.65293009006382 -1.33678e+01 1.64585e-02 ADIIS/DIIS @DF-RKS iter 5: -458.48264700793635 -2.08297e+01 1.55535e-02 ADIIS/DIIS @DF-RKS iter 6: -461.82897451933496 -3.34633e+00 1.58778e-02 ADIIS/DIIS @DF-RKS iter 7: -464.25416763609587 -2.42519e+00 1.40143e-02 ADIIS/DIIS @DF-RKS iter 8: -462.58852967398735 1.66564e+00 1.58986e-02 ADIIS/DIIS @DF-RKS iter 9: -464.62672531647655 -2.03820e+00 1.53079e-02 ADIIS/DIIS @DF-RKS iter 10: -466.16038165845157 -1.53366e+00 1.49915e-02 ADIIS/DIIS @DF-RKS iter 11: -466.40913754766700 -2.48756e-01 1.49709e-02 ADIIS/DIIS @DF-RKS iter 12: -482.73212459264914 -1.63230e+01 1.48711e-02 ADIIS/DIIS @DF-RKS iter 13: -483.90956079284700 -1.17744e+00 1.28485e-02 ADIIS/DIIS @DF-RKS iter 14: -500.32097091232060 -1.64114e+01 1.17436e-02 ADIIS/DIIS @DF-RKS iter 15: -511.20196294313803 -1.08810e+01 6.23599e-03 ADIIS/DIIS @DF-RKS iter 16: -507.14835995262138 4.05360e+00 8.53917e-03 ADIIS/DIIS @DF-RKS iter 17: -514.81814755144478 -7.66979e+00 6.18053e-03 ADIIS/DIIS @DF-RKS iter 18: -515.87398579064279 -1.05584e+00 6.13739e-03 ADIIS/DIIS @DF-RKS iter 19: -517.32472919946827 -1.45074e+00 5.69581e-03 ADIIS/DIIS @DF-RKS iter 20: -516.93170416658472 3.93025e-01 6.12825e-03 ADIIS/DIIS @DF-RKS iter 21: -518.44187814317013 -1.51017e+00 5.53160e-03 ADIIS/DIIS @DF-RKS iter 22: -518.73159616656278 -2.89718e-01 5.40671e-03 ADIIS/DIIS Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 440, in scf_iterate for engine_used in self.diis(Dnorm): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py", line 117, in _RHF_diis return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py", line 409, in extrapolate coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py", line 290, in adiis_coefficients raise Exception("ADIIS minimization failed. File a bug, and include your entire input and output files.") Exception: ADIIS minimization failed. File a bug, and include your entire input and output files. ids : {138467474} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 12:56PM Process ID: 686 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-bjbwk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467795', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 2, 1.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 13, 1.0], [1, 14, 1.0], [2, 3, 1.0], [2, 15, 1.0], [3, 4, 2.0], [3, 5, 1.0], [5, 6, 1.0], [5, 10, 1.0], [5, 16, 1.0], [6, 7, 1.0], [6, 17, 1.0], [6, 18, 1.0], [7, 8, 1.0], [7, 19, 1.0], [8, 9, 1.0], [8, 20, 1.0], [8, 21, 1.0], [9, 10, 1.0], [9, 22, 1.0], [9, 23, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:12][C:1]1([C:2]([C:3]1([H:16])[C:4](=[O:5])[C:6]2([C:7]([N:8]([C:9]([C:10]([O:11]2)([H:23])[H:24])([H:21])[H:22])[H:20])([H:18])[H:19])[H:17])([H:14])[H:15])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.73155316, 8.19826234, -2.92390743, -2.98769023, 8.19708097, -0.13757365, -1.53290188, 6.09693179, -1.40613924, -2.75791265, 3.56658062, -1.53000018, -4.99818041, 3.32568543, -1.72649095, -1.07008805, 1.23274811, -1.52865806, -2.44226756, -1.11602864, -0.59037302, -0.65346117, -3.19949789, -0.59899289, 1.51678425, -2.680369, 0.9954403, 2.79197725, -0.30231941, 0.01857311, 1.07085023, 1.71989884, -0.0449315, -1.47155112, 9.53547442, -3.79217711, -4.36664491, 7.70756495, -4.022422, -1.90891638, 9.53319029, 0.94824567, -4.79506195, 7.70180459, 0.64265259, 0.48202018, 6.10342633, -1.20744692, -0.48890685, 0.91553072, -3.48242557, -3.20934458, -0.72828798, 1.28441606, -4.00365592, -1.54489017, -1.8344891, -1.50539875, -4.80287351, -0.07338775, 1.00121234, -2.39757621, 2.97487827, 2.82449838, -4.25609512, 0.89781254, 4.32379447, 0.27734439, 1.24158249, 3.53711297, -0.6406031, -1.8667692], 'id': 123357283, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:12][C:1]1([C:2]([C:3]1([H:16])[C:4](=[O:5])[C:6]2([C:7]([N:8]([C:9]([C:10]([O:11]2)([H:23])[H:24])([H:21])[H:22])[H:20])([H:18])[H:19])[H:17])([H:14])[H:15])[H:13]', 'molecular_formula': 'C8H13NO2', 'molecule_hash': '62b1af68e089c59d52c18e6da3684ad3ec0d929e'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C8H13NO2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'O', 'C', 'C', 'N', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-bjbwk *** at Fri Sep 27 12:56:03 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-4, 6-7, 9-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5, 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12-24 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.731553160000 8.198262340000 -2.923907430000 12.000000000000 C -2.987690230000 8.197080970000 -0.137573650000 12.000000000000 C -1.532901880000 6.096931790000 -1.406139240000 12.000000000000 C -2.757912650000 3.566580620000 -1.530000180000 12.000000000000 O -4.998180410000 3.325685430000 -1.726490950000 15.994914619570 C -1.070088050000 1.232748110000 -1.528658060000 12.000000000000 C -2.442267560000 -1.116028640000 -0.590373020000 12.000000000000 N -0.653461170000 -3.199497890000 -0.598992890000 14.003074004430 C 1.516784250000 -2.680369000000 0.995440300000 12.000000000000 C 2.791977250000 -0.302319410000 0.018573110000 12.000000000000 O 1.070850230000 1.719898840000 -0.044931500000 15.994914619570 H -1.471551120000 9.535474420000 -3.792177110000 1.007825032230 H -4.366644910000 7.707564950000 -4.022422000000 1.007825032230 H -1.908916380000 9.533190290000 0.948245670000 1.007825032230 H -4.795061950000 7.701804590000 0.642652590000 1.007825032230 H 0.482020180000 6.103426330000 -1.207446920000 1.007825032230 H -0.488906850000 0.915530720000 -3.482425570000 1.007825032230 H -3.209344580000 -0.728287980000 1.284416060000 1.007825032230 H -4.003655920000 -1.544890170000 -1.834489100000 1.007825032230 H -1.505398750000 -4.802873510000 -0.073387750000 1.007825032230 H 1.001212340000 -2.397576210000 2.974878270000 1.007825032230 H 2.824498380000 -4.256095120000 0.897812540000 1.007825032230 H 4.323794470000 0.277344390000 1.241582490000 1.007825032230 H 3.537112970000 -0.640603100000 -1.866769200000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.08604 B = 0.01543 C = 0.01385 [cm^-1] Rotational constants: A = 2579.29350 B = 462.66738 C = 415.24745 [MHz] Nuclear repulsion = 646.475508053443605 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 236 Number of basis functions: 634 Number of Cartesian functions: 713 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1289854 Total Blocks = 8603 Max Points = 256 Max Functions = 556 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4, 6-7, 9-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5, 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-24 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.445476 4.338334 -1.547265 2.118050 6.00 -1.581018 4.337708 -0.072801 2.118050 6.00 -0.811177 3.226357 -0.744097 2.118050 6.00 -1.459425 1.887353 -0.809641 2.118050 8.00 -2.644923 1.759877 -0.913620 1.925000 6.00 -0.566266 0.652342 -0.808931 2.118050 6.00 -1.292392 -0.590577 -0.312412 2.118050 7.00 -0.345797 -1.693101 -0.316973 2.013000 6.00 0.802648 -1.418390 0.526764 2.118050 6.00 1.477451 -0.159981 0.009828 2.118050 8.00 0.566670 0.910131 -0.023777 1.925000 1.00 -0.778711 5.045956 -2.006734 1.587300 1.00 -2.310729 4.078668 -2.128574 1.587300 1.00 -1.010155 5.044747 0.501790 1.587300 1.00 -2.537438 4.075619 0.340077 1.587300 1.00 0.255074 3.229794 -0.638953 1.587300 1.00 -0.258718 0.484478 -1.842820 1.587300 1.00 -1.698312 -0.385393 0.679684 1.587300 1.00 -2.118643 -0.817521 -0.970770 1.587300 1.00 -0.796623 -2.541571 -0.038835 1.587300 1.00 0.529819 -1.268743 1.574238 1.587300 1.00 1.494660 -2.252229 0.475102 1.587300 1.00 2.288053 0.146764 0.657017 1.587300 1.00 1.871760 -0.338993 -0.987852 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -2.731553 8.198262 -2.923907 4.002534 6.00 -2.987690 8.197081 -0.137574 4.002534 6.00 -1.532902 6.096932 -1.406139 4.002534 6.00 -2.757913 3.566581 -1.530000 4.002534 8.00 -4.998180 3.325685 -1.726491 3.637723 6.00 -1.070088 1.232748 -1.528658 4.002534 6.00 -2.442268 -1.116029 -0.590373 4.002534 7.00 -0.653461 -3.199498 -0.598993 3.804019 6.00 1.516784 -2.680369 0.995440 4.002534 6.00 2.791977 -0.302319 0.018573 4.002534 8.00 1.070850 1.719899 -0.044931 3.637723 1.00 -1.471551 9.535474 -3.792177 2.999562 1.00 -4.366645 7.707565 -4.022422 2.999562 1.00 -1.908916 9.533190 0.948246 2.999562 1.00 -4.795062 7.701805 0.642653 2.999562 1.00 0.482020 6.103426 -1.207447 2.999562 1.00 -0.488907 0.915531 -3.482426 2.999562 1.00 -3.209345 -0.728288 1.284416 2.999562 1.00 -4.003656 -1.544890 -1.834489 2.999562 1.00 -1.505399 -4.802874 -0.073388 2.999562 1.00 1.001212 -2.397576 2.974878 2.999562 1.00 2.824498 -4.256095 0.897813 2.999562 1.00 4.323794 0.277344 1.241582 2.999562 1.00 3.537113 -0.640603 -1.866769 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 2.894 GiB; user supplied 2.894 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2963 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 12.4402 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 353 Number of basis functions: 1065 Number of Cartesian functions: 1251 Spherical Harmonics?: true Max angular momentum: 4 Cached 10.0% of DFT collocation blocks in 1.464 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2885119811E-06. Reciprocal condition number of the overlap matrix is 7.0013638602E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 634 634 ------------------------- Total 634 634 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -517.19394335342088 -5.17194e+02 0.00000e+00 @DF-RKS iter 1: -516.70420225117130 4.89741e-01 1.96332e-03 ADIIS/DIIS @DF-RKS iter 2: -514.63518364325103 2.06902e+00 7.76633e-03 ADIIS/DIIS @DF-RKS iter 3: -513.15631067819470 1.47887e+00 4.29023e-03 ADIIS/DIIS @DF-RKS iter 4: -542.17742980811977 -2.90211e+01 2.89925e-02 ADIIS/DIIS @DF-RKS iter 5: -742.48204354846507 -2.00305e+02 4.50893e-02 ADIIS/DIIS @DF-RKS iter 6: -773.71140397940314 -3.12294e+01 2.79824e-02 ADIIS/DIIS @DF-RKS iter 7: -762.34161643267430 1.13698e+01 3.54557e-02 ADIIS/DIIS @DF-RKS iter 8: -819.44251537958485 -5.71009e+01 1.66997e-02 ADIIS/DIIS @DF-RKS iter 9: -766.43629337932646 5.30062e+01 2.55238e-02 ADIIS/DIIS @DF-RKS iter 10: -805.62219741095828 -3.91859e+01 2.10570e-02 ADIIS/DIIS @DF-RKS iter 11: -789.12577951848766 1.64964e+01 2.34489e-02 ADIIS/DIIS @DF-RKS iter 12: -807.88614284234370 -1.87604e+01 1.91000e-02 ADIIS/DIIS @DF-RKS iter 13: -791.15124934337291 1.67349e+01 2.19007e-02 ADIIS/DIIS @DF-RKS iter 14: -848.82544674586825 -5.76742e+01 9.94616e-03 ADIIS/DIIS @DF-RKS iter 15: -854.57894252529832 -5.75350e+00 4.44938e-03 ADIIS/DIIS @DF-RKS iter 16: -852.07542501228954 2.50352e+00 4.73760e-03 ADIIS/DIIS @DF-RKS iter 17: -856.56297836019280 -4.48755e+00 1.27553e-03 ADIIS/DIIS @DF-RKS iter 18: -855.68957459324747 8.73404e-01 2.27107e-03 ADIIS/DIIS @DF-RKS iter 19: -856.66121246681678 -9.71638e-01 7.60268e-04 ADIIS/DIIS @DF-RKS iter 20: -856.73906592721187 -7.78535e-02 4.03544e-04 ADIIS/DIIS @DF-RKS iter 21: -856.76572959005694 -2.66637e-02 2.18710e-04 ADIIS/DIIS @DF-RKS iter 22: -856.77253655561924 -6.80697e-03 6.09668e-05 DIIS @DF-RKS iter 23: -856.77324420359662 -7.07648e-04 4.19777e-05 DIIS @DF-RKS iter 24: -856.77349523252701 -2.51029e-04 2.48805e-05 DIIS @DF-RKS iter 25: -856.77357494600574 -7.97135e-05 1.18070e-05 DIIS @DF-RKS iter 26: -856.77359685895817 -2.19130e-05 1.23192e-06 DIIS @DF-RKS iter 27: -856.77359959667615 -2.73772e-06 1.17690e-06 DIIS @DF-RKS iter 28: -856.77359673958995 2.85709e-06 6.08244e-07 DIIS @DF-RKS iter 29: -856.77359469964665 2.03994e-06 4.72461e-08 DIIS @DF-RKS iter 30: -856.77359597172017 -1.27207e-06 1.90560e-08 DIIS @DF-RKS iter 31: -856.77359657259797 -6.00878e-07 8.60510e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 83.9997156843 ; deviation = -2.843e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -91.579906 2A -49.141624 3A -28.653862 4A -23.102239 5A -21.717281 6A -20.800318 7A -17.581987 8A -16.926441 9A -16.423872 10A -14.931180 11A -14.242584 12A -14.045854 13A -13.829985 14A -13.639038 15A -13.137259 16A -13.041687 17A -11.227736 18A -10.271657 19A -10.009980 20A -9.959930 21A -9.888017 22A -9.772104 23A -9.018254 24A -8.793009 25A -7.400826 26A -7.114380 27A -6.614409 28A -6.268584 29A -6.092788 30A -5.738302 31A -5.613959 32A -5.452766 33A -5.195309 34A -5.122634 35A -5.063042 36A -4.816124 37A -4.619599 38A -4.322823 39A -4.070001 40A -3.885447 41A -3.811073 42A -3.638770 Virtual: 43A -3.578098 44A -3.549512 45A -3.474258 46A -3.408650 47A -3.381701 48A -3.324587 49A -3.258085 50A -3.234000 51A -3.169932 52A -3.108423 53A -3.053154 54A -2.964997 55A -2.940683 56A -2.867082 57A -2.816793 58A -2.790113 59A -2.749068 60A -2.675050 61A -2.626800 62A -2.560470 63A -2.542409 64A -2.469834 65A -2.464136 66A -2.374044 67A -2.340522 68A -2.333466 69A -2.282411 70A -2.235640 71A -2.205780 72A -2.165711 73A -2.124769 74A -2.064925 75A -2.035913 76A -1.996023 77A -1.956342 78A -1.925621 79A -1.885652 80A -1.818978 81A -1.770581 82A -1.722464 83A -1.716357 84A -1.672780 85A -1.665534 86A -1.634035 87A -1.580528 88A -1.555088 89A -1.548007 90A -1.491249 91A -1.475399 92A -1.465777 93A -1.429651 94A -1.420221 95A -1.395918 96A -1.355023 97A -1.348623 98A -1.306879 99A -1.293851 100A -1.250398 101A -1.234018 102A -1.227794 103A -1.185977 104A -1.164688 105A -1.151005 106A -1.112464 107A -1.100154 108A -1.077042 109A -1.027437 110A -0.998331 111A -0.982199 112A -0.959314 113A -0.939529 114A -0.930306 115A -0.911503 116A -0.882356 117A -0.872674 118A -0.860777 119A -0.848986 120A -0.822675 121A -0.813495 122A -0.768688 123A -0.752868 124A -0.734761 125A -0.684506 126A -0.678749 127A -0.671057 128A -0.659025 129A -0.634755 130A -0.622198 131A -0.573719 132A -0.568551 133A -0.538117 134A -0.535013 135A -0.527210 136A -0.516082 137A -0.477111 138A -0.465067 139A -0.455886 140A -0.432728 141A -0.416287 142A -0.398233 143A -0.370920 144A -0.365752 145A -0.354695 146A -0.345818 147A -0.331416 148A -0.325109 149A -0.303158 150A -0.293487 151A -0.279649 152A -0.263849 153A -0.246395 154A -0.222982 155A -0.202536 156A -0.180764 157A -0.167161 158A -0.145196 159A -0.135389 160A -0.126268 161A -0.121270 162A -0.094090 163A -0.083015 164A -0.079332 165A -0.070811 166A -0.054935 167A -0.034108 168A -0.029133 169A -0.027222 170A -0.023642 171A 0.003490 172A 0.015443 173A 0.022227 174A 0.034721 175A 0.039478 176A 0.045410 177A 0.061610 178A 0.064661 179A 0.074917 180A 0.093327 181A 0.110094 182A 0.120535 183A 0.126674 184A 0.131889 185A 0.154850 186A 0.161095 187A 0.180705 188A 0.190011 189A 0.204387 190A 0.222526 191A 0.242247 192A 0.253782 193A 0.261617 194A 0.272536 195A 0.288017 196A 0.294272 197A 0.304457 198A 0.310950 199A 0.317253 200A 0.336433 201A 0.350586 202A 0.352585 203A 0.367228 204A 0.379522 205A 0.393305 206A 0.404264 207A 0.420296 208A 0.431935 209A 0.437052 210A 0.456923 211A 0.464214 212A 0.473021 213A 0.489752 214A 0.492020 215A 0.502575 216A 0.508099 217A 0.517920 218A 0.529669 219A 0.541548 220A 0.553338 221A 0.562456 222A 0.568885 223A 0.578280 224A 0.591032 225A 0.595975 226A 0.612834 227A 0.615999 228A 0.634333 229A 0.648618 230A 0.654232 231A 0.668116 232A 0.681172 233A 0.691916 234A 0.692756 235A 0.711634 236A 0.724861 237A 0.734142 238A 0.746072 239A 0.757208 240A 0.771528 241A 0.780134 242A 0.784093 243A 0.798675 244A 0.821473 245A 0.836760 246A 0.843729 247A 0.859719 248A 0.869975 249A 0.879692 250A 0.886159 251A 0.903741 252A 0.905181 253A 0.920802 254A 0.926908 255A 0.941086 256A 0.951352 257A 0.966138 258A 0.980513 259A 0.983138 260A 0.999399 261A 1.011080 262A 1.034189 263A 1.051278 264A 1.062065 265A 1.073945 266A 1.079750 267A 1.099312 268A 1.108032 269A 1.137982 270A 1.145725 271A 1.157250 272A 1.171102 273A 1.180770 274A 1.210368 275A 1.218318 276A 1.241194 277A 1.248441 278A 1.267249 279A 1.289607 280A 1.294869 281A 1.308954 282A 1.326103 283A 1.329023 284A 1.358275 285A 1.366854 286A 1.390812 287A 1.409985 288A 1.418345 289A 1.428266 290A 1.456648 291A 1.464152 292A 1.480113 293A 1.488550 294A 1.498943 295A 1.520991 296A 1.529275 297A 1.555470 298A 1.566311 299A 1.581770 300A 1.599835 301A 1.613852 302A 1.631747 303A 1.636065 304A 1.665160 305A 1.669605 306A 1.700272 307A 1.708828 308A 1.718017 309A 1.745700 310A 1.754319 311A 1.778900 312A 1.809657 313A 1.820409 314A 1.829116 315A 1.831112 316A 1.846326 317A 1.853124 318A 1.895468 319A 1.905502 320A 1.911420 321A 1.939831 322A 1.956219 323A 1.976578 324A 1.990833 325A 1.997076 326A 2.023373 327A 2.036672 328A 2.067570 329A 2.074731 330A 2.101108 331A 2.108482 332A 2.116691 333A 2.133801 334A 2.145167 335A 2.158654 336A 2.200669 337A 2.206849 338A 2.215141 339A 2.225870 340A 2.241062 341A 2.258654 342A 2.266623 343A 2.290035 344A 2.304127 345A 2.320967 346A 2.337639 347A 2.356210 348A 2.389693 349A 2.396113 350A 2.405902 351A 2.422328 352A 2.438446 353A 2.454743 354A 2.464831 355A 2.479696 356A 2.493324 357A 2.510206 358A 2.521183 359A 2.537646 360A 2.561950 361A 2.566646 362A 2.576002 363A 2.596338 364A 2.612909 365A 2.629010 366A 2.649067 367A 2.660447 368A 2.665585 369A 2.673508 370A 2.710011 371A 2.719200 372A 2.737274 373A 2.756505 374A 2.766776 375A 2.785191 376A 2.805969 377A 2.811257 378A 2.823420 379A 2.848006 380A 2.850672 381A 2.874492 382A 2.890972 383A 2.922335 384A 2.933531 385A 2.949085 386A 2.974409 387A 2.994293 388A 3.005383 389A 3.028809 390A 3.034568 391A 3.040987 392A 3.052455 393A 3.068600 394A 3.102104 395A 3.124977 396A 3.130441 397A 3.152875 398A 3.164787 399A 3.169776 400A 3.182280 401A 3.214223 402A 3.224910 403A 3.260109 404A 3.264013 405A 3.274880 406A 3.309123 407A 3.324689 408A 3.338824 409A 3.359466 410A 3.364270 411A 3.396562 412A 3.408897 413A 3.423945 414A 3.430137 415A 3.438659 416A 3.455113 417A 3.477974 418A 3.490323 419A 3.520177 420A 3.524002 421A 3.535917 422A 3.550362 423A 3.573555 424A 3.588514 425A 3.603018 426A 3.622784 427A 3.656474 428A 3.660985 429A 3.674196 430A 3.689190 431A 3.703812 432A 3.720509 433A 3.743179 434A 3.781092 435A 3.796224 436A 3.806200 437A 3.816630 438A 3.839894 439A 3.854798 440A 3.880103 441A 3.891959 442A 3.918109 443A 3.946159 444A 3.971993 445A 3.982405 446A 3.998319 447A 4.015140 448A 4.039929 449A 4.045736 450A 4.064768 451A 4.089429 452A 4.097301 453A 4.114650 454A 4.132512 455A 4.168797 456A 4.175990 457A 4.202638 458A 4.222996 459A 4.258222 460A 4.274820 461A 4.280427 462A 4.328051 463A 4.329185 464A 4.367144 465A 4.370638 466A 4.403854 467A 4.410763 468A 4.430490 469A 4.444608 470A 4.469656 471A 4.497185 472A 4.505352 473A 4.540367 474A 4.567958 475A 4.570309 476A 4.620453 477A 4.648773 478A 4.662937 479A 4.690978 480A 4.699035 481A 4.722808 482A 4.741811 483A 4.765296 484A 4.814395 485A 4.845498 486A 4.856088 487A 4.876978 488A 4.899018 489A 4.940295 490A 4.979951 491A 5.009919 492A 5.030105 493A 5.057908 494A 5.092087 495A 5.096367 496A 5.129091 497A 5.154327 498A 5.220834 499A 5.230259 500A 5.264982 501A 5.288311 502A 5.325001 503A 5.352545 504A 5.374750 505A 5.393303 506A 5.428552 507A 5.467957 508A 5.511389 509A 5.524380 510A 5.560505 511A 5.593194 512A 5.625515 513A 5.655490 514A 5.697864 515A 5.721057 516A 5.756415 517A 5.781843 518A 5.791206 519A 5.859438 520A 5.860757 521A 5.909975 522A 5.943736 523A 5.997886 524A 6.026470 525A 6.070982 526A 6.106337 527A 6.144311 528A 6.168593 529A 6.186334 530A 6.228639 531A 6.285628 532A 6.349944 533A 6.352202 534A 6.397651 535A 6.409128 536A 6.455343 537A 6.483899 538A 6.527039 539A 6.530080 540A 6.614481 541A 6.622064 542A 6.642265 543A 6.670832 544A 6.710070 545A 6.723438 546A 6.771984 547A 6.802231 548A 6.850866 549A 6.874002 550A 6.930686 551A 6.943579 552A 7.004279 553A 7.030908 554A 7.060542 555A 7.109214 556A 7.127091 557A 7.165222 558A 7.226065 559A 7.272026 560A 7.314436 561A 7.337559 562A 7.412755 563A 7.439870 564A 7.486307 565A 7.520047 566A 7.548798 567A 7.584038 568A 7.663334 569A 7.732263 570A 7.770481 571A 7.801959 572A 7.853739 573A 7.864337 574A 7.908203 575A 8.053035 576A 8.090955 577A 8.137218 578A 8.184625 579A 8.197160 580A 8.248765 581A 8.283322 582A 8.413699 583A 8.457642 584A 8.492410 585A 8.536173 586A 8.589300 587A 8.681022 588A 8.719889 589A 8.828978 590A 8.940935 591A 8.965659 592A 9.054664 593A 9.207179 594A 9.313702 595A 9.445218 596A 9.473634 597A 9.547950 598A 9.776035 599A 9.778255 600A 9.846978 601A 9.993395 602A 10.067419 603A 10.151103 604A 10.241925 605A 10.367619 606A 10.568050 607A 10.704400 608A 10.933826 609A 11.378947 610A 11.608000 611A 12.051972 612A 12.125995 613A 13.150338 614A 13.443430 615A 14.092017 616A 16.073370 617A 16.866486 618A 16.998548 619A 18.189587 620A 19.206471 621A 19.876462 622A 20.247794 623A 20.386959 624A 20.656769 625A 21.172504 626A 23.140479 627A 23.934553 628A 24.029415 629A 24.376435 630A 29.675785 631A 32.936439 632A 37.411632 633A 40.780892 634A 43.570114 Final Occupation by Irrep: A DOCC [ 42 ] NA [ 42 ] NB [ 42 ] @DF-RKS Final Energy: -856.77359657259797 => Energetics <= Nuclear Repulsion Energy = 646.4755080534436047 One-Electron Energy = -1568.9589170931430999 Two-Electron Energy = 642.5611040216889478 DFT Exchange-Correlation Energy = -47.0147667122572130 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 DD Solvation Energy = -529.8365248423301637 Total Energy = -856.7735965725978531 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the PBE0 density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 266.2604992 -100.8556239 165.4048753 Dipole Y : -198.8470438 184.5295192 -14.3175246 Dipole Z : 105.1887257 -69.2696889 35.9190368 Magnitude : 169.8644798 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1974.0186679 590.4347288 -1383.5839391 Quadrupole XY : 838.6911003 -621.0865299 217.6045704 Quadrupole XZ : -407.5250905 214.8497382 -192.6753522 Quadrupole YY : -1908.1243272 1738.7855103 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-27 15:40 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 425 75 493 16 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 03:22PM Process ID: 1212 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-84gbx PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138468018', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 15, 1.0], [2, 3, 2.0], [2, 7, 1.0], [3, 4, 1.0], [3, 16, 1.0], [4, 5, 2.0], [4, 11, 1.0], [5, 6, 1.0], [5, 8, 1.0], [6, 7, 2.0], [8, 9, 1.0], [8, 17, 1.0], [8, 18, 1.0], [9, 10, 1.0], [9, 19, 1.0], [9, 20, 1.0], [10, 11, 1.0], [10, 21, 1.0], [10, 22, 1.0], [11, 23, 1.0], [11, 24, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:17][c:4]1[c:5]2[c:6]([n:7][n:8][c:3]1[N:2]([H:16])[C:1]([H:13])([H:14])[H:15])[C:9]([C:10]([N+:11]([C:12]2([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.3791653, 8.54716842, 0.27962544, 3.3870805, 6.23749769, 1.32345092, 2.37132033, 3.92560002, 1.04512845, 0.17358325, 3.45994797, -0.37232878, -0.64800706, 1.01241825, -0.49250449, 0.73664217, -0.8380558, 0.77739084, 2.77999489, -0.24130903, 2.05163582, 3.58876739, 2.05047627, 2.20373683, 0.05069008, -3.60997553, 0.71021615, -2.66842507, -4.00780266, -0.12215002, -3.14656592, -2.41847864, -2.4456936, -3.03981988, 0.36368966, -1.90461779, 3.59662132, 10.08521547, 0.83977883, 2.32821778, 8.49569331, -1.77079392, 0.49268156, 8.94265853, 0.98346238, 4.93834059, 6.30499349, 2.38493323, -0.80882763, 4.96644759, -1.31073777, 1.31564715, -4.62782815, -0.54785974, 0.29747593, -4.42714478, 2.5685061, -3.06433368, -5.94808112, -0.61648335, -4.01557918, -3.38163844, 1.28029439, -1.85275408, -2.86123659, -3.77938776, -4.84653765, -2.84909974, -3.19774868, -4.7034884, 0.80112825, -0.79962852, -3.16461737, 1.34449679, -3.69146894], 'id': 123357416, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:17][c:4]1[c:5]2[c:6]([n:7][n:8][c:3]1[N:2]([H:16])[C:1]([H:13])([H:14])[H:15])[C:9]([C:10]([N+:11]([C:12]2([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19]', 'molecular_formula': 'C8H13N4', 'molecule_hash': '5acc086a609629241a7a5a86ff87d0c0f34c37c0'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C8H13N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'N', 'C', 'C', 'C', 'C', 'N', 'N', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-84gbx *** at Fri Sep 27 15:22:22 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1, 3-6, 9-10, 12 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 2, 7-8, 11 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-25 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 2.379165300000 8.547168420000 0.279625440000 12.000000000000 N 3.387080500000 6.237497690000 1.323450920000 14.003074004430 C 2.371320330000 3.925600020000 1.045128450000 12.000000000000 C 0.173583250000 3.459947970000 -0.372328780000 12.000000000000 C -0.648007060000 1.012418250000 -0.492504490000 12.000000000000 C 0.736642170000 -0.838055800000 0.777390840000 12.000000000000 N 2.779994890000 -0.241309030000 2.051635820000 14.003074004430 N 3.588767390000 2.050476270000 2.203736830000 14.003074004430 C 0.050690080000 -3.609975530000 0.710216150000 12.000000000000 C -2.668425070000 -4.007802660000 -0.122150020000 12.000000000000 N -3.146565920000 -2.418478640000 -2.445693600000 14.003074004430 C -3.039819880000 0.363689660000 -1.904617790000 12.000000000000 H 3.596621320000 10.085215470000 0.839778830000 1.007825032230 H 2.328217780000 8.495693310000 -1.770793920000 1.007825032230 H 0.492681560000 8.942658530000 0.983462380000 1.007825032230 H 4.938340590000 6.304993490000 2.384933230000 1.007825032230 H -0.808827630000 4.966447590000 -1.310737770000 1.007825032230 H 1.315647150000 -4.627828150000 -0.547859740000 1.007825032230 H 0.297475930000 -4.427144780000 2.568506100000 1.007825032230 H -3.064333680000 -5.948081120000 -0.616483350000 1.007825032230 H -4.015579180000 -3.381638440000 1.280294390000 1.007825032230 H -1.852754080000 -2.861236590000 -3.779387760000 1.007825032230 H -4.846537650000 -2.849099740000 -3.197748680000 1.007825032230 H -4.703488400000 0.801128250000 -0.799628520000 1.007825032230 H -3.164617370000 1.344496790000 -3.691468940000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.07419 B = 0.01793 C = 0.01475 [cm^-1] Rotational constants: A = 2224.01359 B = 537.43646 C = 442.26636 [MHz] Nuclear repulsion = 716.039181539200399 Charge = 1 Multiplicity = 1 Electrons = 88 Nalpha = 44 Nbeta = 44 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 247 Number of basis functions: 665 Number of Cartesian functions: 750 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1340824 Total Blocks = 8998 Max Points = 256 Max Functions = 557 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-6, 9-10, 12 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 7-8, 11 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.259000 4.522967 0.147971 2.118050 7.00 1.792366 3.300742 0.700340 2.013000 6.00 1.254849 2.077338 0.553058 2.118050 6.00 0.091856 1.830926 -0.197028 2.118050 6.00 -0.342911 0.535749 -0.260622 2.118050 6.00 0.389814 -0.443480 0.411378 2.118050 7.00 1.471110 -0.127695 1.085679 2.013000 7.00 1.899094 1.085065 1.166167 2.013000 6.00 0.026824 -1.910317 0.375830 2.118050 6.00 -1.412070 -2.120838 -0.064639 2.118050 7.00 -1.665091 -1.279804 -1.294205 2.013000 6.00 -1.608603 0.192456 -1.007880 2.118050 1.00 1.903250 5.336866 0.444392 1.587300 1.00 1.232040 4.495727 -0.937064 1.587300 1.00 0.260716 4.732251 0.520426 1.587300 1.00 2.613257 3.336459 1.262052 1.587300 1.00 -0.428013 2.628131 -0.693613 1.587300 1.00 0.696210 -2.448941 -0.289915 1.587300 1.00 0.157417 -2.342744 1.359195 1.587300 1.00 -1.621576 -3.147589 -0.326229 1.587300 1.00 -2.124953 -1.789486 0.677503 1.587300 1.00 -0.980435 -1.514101 -1.999966 1.587300 1.00 -2.564677 -1.507679 -1.692176 1.587300 1.00 -2.488979 0.423939 -0.423145 1.587300 1.00 -1.674643 0.711477 -1.953441 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 2.379165 8.547168 0.279625 4.002534 7.00 3.387081 6.237498 1.323451 3.804019 6.00 2.371320 3.925600 1.045128 4.002534 6.00 0.173583 3.459948 -0.372329 4.002534 6.00 -0.648007 1.012418 -0.492504 4.002534 6.00 0.736642 -0.838056 0.777391 4.002534 7.00 2.779995 -0.241309 2.051636 3.804019 7.00 3.588767 2.050476 2.203737 3.804019 6.00 0.050690 -3.609976 0.710216 4.002534 6.00 -2.668425 -4.007803 -0.122150 4.002534 7.00 -3.146566 -2.418479 -2.445694 3.804019 6.00 -3.039820 0.363690 -1.904618 4.002534 1.00 3.596621 10.085215 0.839779 2.999562 1.00 2.328218 8.495693 -1.770794 2.999562 1.00 0.492682 8.942659 0.983462 2.999562 1.00 4.938341 6.304993 2.384933 2.999562 1.00 -0.808828 4.966448 -1.310738 2.999562 1.00 1.315647 -4.627828 -0.547860 2.999562 1.00 0.297476 -4.427145 2.568506 2.999562 1.00 -3.064334 -5.948081 -0.616483 2.999562 1.00 -4.015579 -3.381638 1.280294 2.999562 1.00 -1.852754 -2.861237 -3.779388 2.999562 1.00 -4.846538 -2.849100 -3.197749 2.999562 1.00 -4.703488 0.801128 -0.799629 2.999562 1.00 -3.164617 1.344497 -3.691469 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.356 GiB; user supplied 3.356 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3436 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.7853 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 378 Number of basis functions: 1142 Number of Cartesian functions: 1344 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.1% of DFT collocation blocks in 1.130 [GiB]. Minimum eigenvalue in the overlap matrix is 2.7044485008E-07. Reciprocal condition number of the overlap matrix is 1.4617077343E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 665 665 ------------------------- Total 665 665 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -531.32579401624844 -5.31326e+02 0.00000e+00 @DF-RKS iter 1: -530.49024535838271 8.35549e-01 1.68415e-03 ADIIS/DIIS @DF-RKS iter 2: -530.38051515235816 1.09730e-01 3.43705e-03 ADIIS/DIIS @DF-RKS iter 3: -534.13677334920101 -3.75626e+00 4.19389e-03 ADIIS/DIIS @DF-RKS iter 4: -543.78905636982984 -9.65228e+00 8.26832e-03 ADIIS/DIIS @DF-RKS iter 5: -549.49387648901927 -5.70482e+00 8.87108e-03 ADIIS/DIIS @DF-RKS iter 6: -558.56169772431133 -9.06782e+00 9.91639e-03 ADIIS/DIIS @DF-RKS iter 7: -561.51498805648168 -2.95329e+00 9.75231e-03 ADIIS/DIIS @DF-RKS iter 8: -561.62213530615895 -1.07147e-01 9.55442e-03 ADIIS/DIIS @DF-RKS iter 9: -561.51581992884689 1.06315e-01 9.63489e-03 ADIIS/DIIS @DF-RKS iter 10: -561.58332543084725 -6.75055e-02 9.63699e-03 ADIIS/DIIS @DF-RKS iter 11: -561.51605129362520 6.72741e-02 9.63544e-03 ADIIS/DIIS @DF-RKS iter 12: -583.96578602950433 -2.24497e+01 1.22933e-02 ADIIS/DIIS @DF-RKS iter 13: -631.58710349491457 -4.76213e+01 1.49141e-02 ADIIS/DIIS @DF-RKS iter 14: -675.26643232209835 -4.36793e+01 1.59949e-02 ADIIS/DIIS @DF-RKS iter 15: -685.62905227757506 -1.03626e+01 1.06072e-02 ADIIS/DIIS @DF-RKS iter 16: -681.09531562601751 4.53374e+00 9.38856e-03 ADIIS/DIIS @DF-RKS iter 17: -695.21824868447322 -1.41229e+01 7.26875e-03 ADIIS/DIIS @DF-RKS iter 18: -701.83933391716869 -6.62109e+00 5.26308e-03 ADIIS/DIIS @DF-RKS iter 19: -702.24614801586881 -4.06814e-01 5.12712e-03 ADIIS/DIIS @DF-RKS iter 20: -706.71948759239592 -4.47334e+00 2.98782e-03 ADIIS/DIIS @DF-RKS iter 21: -705.41008773799717 1.30940e+00 3.66285e-03 ADIIS/DIIS @DF-RKS iter 22: -708.55104387905885 -3.14096e+00 1.67465e-03 ADIIS/DIIS @DF-RKS iter 23: -707.67006761169898 8.80976e-01 1.96367e-03 ADIIS/DIIS @DF-RKS iter 24: -708.81512686284918 -1.14506e+00 6.79915e-04 ADIIS/DIIS @DF-RKS iter 25: -708.75726326977633 5.78636e-02 9.42008e-04 ADIIS/DIIS @DF-RKS iter 26: -708.85466279665627 -9.73995e-02 8.24223e-04 ADIIS/DIIS @DF-RKS iter 27: -708.92769287601902 -7.30301e-02 6.23200e-04 ADIIS/DIIS @DF-RKS iter 28: -708.94668193634584 -1.89891e-02 5.26492e-04 ADIIS/DIIS @DF-RKS iter 29: -708.99801383708336 -5.13319e-02 2.12030e-04 ADIIS/DIIS @DF-RKS iter 30: -709.00811789686736 -1.01041e-02 7.22873e-05 DIIS @DF-RKS iter 31: -709.00947458927408 -1.35669e-03 4.24424e-05 DIIS @DF-RKS iter 32: -709.01011558473556 -6.40995e-04 1.06156e-05 DIIS @DF-RKS iter 33: -709.01016167851947 -4.60938e-05 6.82626e-06 DIIS @DF-RKS iter 34: -709.01017937818392 -1.76997e-05 2.70412e-06 DIIS @DF-RKS iter 35: -709.01018211532244 -2.73714e-06 1.59274e-06 DIIS @DF-RKS iter 36: -709.01018889508941 -6.77977e-06 8.85269e-07 DIIS @DF-RKS iter 37: -709.01019125020457 -2.35512e-06 2.49721e-07 DIIS @DF-RKS iter 38: -709.01018846663123 2.78357e-06 1.53305e-07 DIIS @DF-RKS iter 39: -709.01019127274412 -2.80611e-06 5.29649e-08 DIIS @DF-RKS iter 40: -709.01018765527442 3.61747e-06 1.43117e-08 DIIS @DF-RKS iter 41: -709.01019245065913 -4.79538e-06 4.68040e-09 DIIS @DF-RKS iter 42: -709.01018822206584 4.22859e-06 2.26884e-09 DIIS @DF-RKS iter 43: -709.01019008182573 -1.85976e-06 1.48811e-09 DIIS @DF-RKS iter 44: -709.01018738092125 2.70090e-06 1.62153e-09 DIIS @DF-RKS iter 45: -709.01019149246758 -4.11155e-06 1.60027e-09 DIIS @DF-RKS iter 46: -709.01019300038809 -1.50792e-06 2.75193e-09 DIIS @DF-RKS iter 47: -709.01018965637377 3.34401e-06 2.32357e-09 DIIS @DF-RKS iter 48: -709.01018775972148 1.89665e-06 1.61046e-09 DIIS @DF-RKS iter 49: -709.01018923090612 -1.47118e-06 2.06860e-09 DIIS @DF-RKS iter 50: -709.01019023985009 -1.00894e-06 2.00700e-09 DIIS @DF-RKS iter 51: -709.01018930271448 9.37136e-07 1.90115e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 88.0013150683 ; deviation = 1.315e-03 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -48.915570 2A -23.879203 3A -21.086639 4A -16.711690 5A -16.592827 6A -16.448615 7A -16.140057 8A -15.601486 9A -12.440523 10A -12.276601 11A -12.199835 12A -12.039896 13A -11.954122 14A -11.933401 15A -11.756093 16A -11.638099 17A -11.589249 18A -11.556589 19A -11.470207 20A -9.464718 21A -7.450961 22A -6.216800 23A -6.007509 24A -5.346137 25A -4.764922 26A -4.401646 27A -4.206927 28A -4.063284 29A -3.579793 30A -3.423432 31A -3.237408 32A -3.137956 33A -2.960601 34A -2.839147 35A -2.761250 36A -2.684467 37A -2.574494 38A -2.501685 39A -2.487335 40A -2.405943 41A -2.289057 42A -2.261326 43A -2.229183 44A -2.080964 Virtual: 45A -2.037131 46A -1.967526 47A -1.910370 48A -1.907683 49A -1.893492 50A -1.780741 51A -1.755435 52A -1.749672 53A -1.611344 54A -1.585113 55A -1.575818 56A -1.559337 57A -1.540984 58A -1.522628 59A -1.508816 60A -1.480542 61A -1.425428 62A -1.384416 63A -1.338314 64A -1.326025 65A -1.291510 66A -1.285276 67A -1.261821 68A -1.254763 69A -1.249730 70A -1.202594 71A -1.192219 72A -1.174572 73A -1.145147 74A -1.110311 75A -1.092383 76A -1.080677 77A -1.056510 78A -1.031166 79A -1.018639 80A -0.997250 81A -0.958615 82A -0.951808 83A -0.945612 84A -0.902255 85A -0.879002 86A -0.866329 87A -0.839550 88A -0.821989 89A -0.809446 90A -0.793009 91A -0.780457 92A -0.766065 93A -0.763402 94A -0.756179 95A -0.732916 96A -0.705504 97A -0.700809 98A -0.692631 99A -0.659527 100A -0.654736 101A -0.637418 102A -0.630589 103A -0.615081 104A -0.613689 105A -0.607970 106A -0.599313 107A -0.590525 108A -0.557529 109A -0.551841 110A -0.540842 111A -0.521465 112A -0.507075 113A -0.494299 114A -0.484176 115A -0.472359 116A -0.463964 117A -0.439334 118A -0.435911 119A -0.420318 120A -0.406966 121A -0.400975 122A -0.389783 123A -0.370465 124A -0.352644 125A -0.340638 126A -0.336281 127A -0.318701 128A -0.300700 129A -0.295008 130A -0.274320 131A -0.265242 132A -0.241008 133A -0.226658 134A -0.224684 135A -0.211287 136A -0.195724 137A -0.193955 138A -0.183197 139A -0.182542 140A -0.174449 141A -0.160661 142A -0.151001 143A -0.144931 144A -0.129421 145A -0.121806 146A -0.117536 147A -0.103051 148A -0.080673 149A -0.072503 150A -0.067383 151A -0.063156 152A -0.057838 153A -0.038211 154A -0.027448 155A -0.023568 156A -0.000664 157A 0.011970 158A 0.027177 159A 0.046184 160A 0.049750 161A 0.063434 162A 0.073809 163A 0.084098 164A 0.087747 165A 0.091808 166A 0.114165 167A 0.120180 168A 0.131678 169A 0.142829 170A 0.151930 171A 0.170731 172A 0.175245 173A 0.187940 174A 0.197715 175A 0.214844 176A 0.222275 177A 0.229989 178A 0.241790 179A 0.257655 180A 0.263673 181A 0.279052 182A 0.303252 183A 0.322293 184A 0.330706 185A 0.332896 186A 0.349704 187A 0.356593 188A 0.366991 189A 0.372427 190A 0.393679 191A 0.400906 192A 0.414920 193A 0.425364 194A 0.431181 195A 0.441211 196A 0.448476 197A 0.458574 198A 0.473334 199A 0.484426 200A 0.497408 201A 0.512778 202A 0.516659 203A 0.531493 204A 0.554442 205A 0.557416 206A 0.577357 207A 0.582577 208A 0.587266 209A 0.602748 210A 0.606267 211A 0.626664 212A 0.634419 213A 0.653350 214A 0.665178 215A 0.685995 216A 0.695151 217A 0.707366 218A 0.713347 219A 0.736844 220A 0.745872 221A 0.757873 222A 0.768371 223A 0.773734 224A 0.780961 225A 0.798905 226A 0.814809 227A 0.833904 228A 0.848266 229A 0.858629 230A 0.874248 231A 0.881526 232A 0.893524 233A 0.896527 234A 0.910666 235A 0.926812 236A 0.932852 237A 0.940226 238A 0.946713 239A 0.972619 240A 0.980675 241A 0.990298 242A 1.007581 243A 1.017643 244A 1.027702 245A 1.031602 246A 1.041593 247A 1.063770 248A 1.068035 249A 1.084222 250A 1.103735 251A 1.110863 252A 1.117206 253A 1.138891 254A 1.150019 255A 1.161339 256A 1.175709 257A 1.186596 258A 1.210343 259A 1.214626 260A 1.217400 261A 1.242696 262A 1.248146 263A 1.261114 264A 1.278757 265A 1.293598 266A 1.309743 267A 1.317788 268A 1.336006 269A 1.339856 270A 1.360608 271A 1.365639 272A 1.387778 273A 1.401413 274A 1.410980 275A 1.421100 276A 1.432620 277A 1.451925 278A 1.473144 279A 1.480900 280A 1.490418 281A 1.495472 282A 1.512751 283A 1.539811 284A 1.542086 285A 1.564666 286A 1.575494 287A 1.593417 288A 1.611234 289A 1.617680 290A 1.638451 291A 1.643483 292A 1.652802 293A 1.664797 294A 1.671127 295A 1.689359 296A 1.698208 297A 1.705658 298A 1.723699 299A 1.728919 300A 1.737924 301A 1.759237 302A 1.774828 303A 1.786780 304A 1.796665 305A 1.807836 306A 1.815324 307A 1.827482 308A 1.836888 309A 1.838521 310A 1.855048 311A 1.877663 312A 1.884353 313A 1.896937 314A 1.914280 315A 1.931901 316A 1.945396 317A 1.952655 318A 1.953714 319A 1.976458 320A 1.995031 321A 1.996887 322A 2.020843 323A 2.030967 324A 2.045094 325A 2.050137 326A 2.060739 327A 2.071996 328A 2.090850 329A 2.092502 330A 2.120280 331A 2.149012 332A 2.152216 333A 2.167849 334A 2.179611 335A 2.199787 336A 2.211687 337A 2.220896 338A 2.231540 339A 2.241903 340A 2.258047 341A 2.265061 342A 2.269933 343A 2.290206 344A 2.302815 345A 2.322120 346A 2.331394 347A 2.340230 348A 2.347940 349A 2.356999 350A 2.380460 351A 2.396676 352A 2.399298 353A 2.415993 354A 2.424767 355A 2.439095 356A 2.449900 357A 2.452578 358A 2.471811 359A 2.478015 360A 2.489417 361A 2.505259 362A 2.512466 363A 2.526748 364A 2.539581 365A 2.554001 366A 2.560194 367A 2.571532 368A 2.592365 369A 2.605311 370A 2.612119 371A 2.618705 372A 2.631801 373A 2.639399 374A 2.647605 375A 2.662549 376A 2.677163 377A 2.692249 378A 2.710259 379A 2.715129 380A 2.728596 381A 2.744837 382A 2.749900 383A 2.759659 384A 2.775896 385A 2.783296 386A 2.790213 387A 2.804453 388A 2.808476 389A 2.830903 390A 2.839992 391A 2.861837 392A 2.865401 393A 2.874740 394A 2.884339 395A 2.904249 396A 2.915438 397A 2.928966 398A 2.937551 399A 2.952234 400A 2.972985 401A 2.987972 402A 3.005492 403A 3.013185 404A 3.022070 405A 3.027603 406A 3.037200 407A 3.056573 408A 3.066989 409A 3.077320 410A 3.088483 411A 3.095512 412A 3.117562 413A 3.124093 414A 3.131223 415A 3.132983 416A 3.156943 417A 3.188829 418A 3.199718 419A 3.203366 420A 3.214318 421A 3.220740 422A 3.241308 423A 3.256155 424A 3.263223 425A 3.271238 426A 3.274491 427A 3.296215 428A 3.314320 429A 3.327041 430A 3.329515 431A 3.349145 432A 3.372496 433A 3.376362 434A 3.381609 435A 3.392553 436A 3.405778 437A 3.415365 438A 3.418110 439A 3.434203 440A 3.451331 441A 3.453475 442A 3.456508 443A 3.464504 444A 3.478297 445A 3.487283 446A 3.503231 447A 3.514595 448A 3.521277 449A 3.548339 450A 3.552716 451A 3.565686 452A 3.576813 453A 3.587697 454A 3.597840 455A 3.607889 456A 3.625357 457A 3.632298 458A 3.641836 459A 3.653062 460A 3.666950 461A 3.679267 462A 3.692231 463A 3.702773 464A 3.711392 465A 3.723122 466A 3.748045 467A 3.751802 468A 3.762711 469A 3.772424 470A 3.794306 471A 3.798904 472A 3.805763 473A 3.811783 474A 3.821892 475A 3.836596 476A 3.840873 477A 3.861464 478A 3.873027 479A 3.880267 480A 3.889254 481A 3.897603 482A 3.910812 483A 3.918679 484A 3.925992 485A 3.933010 486A 3.959166 487A 3.964376 488A 3.970200 489A 3.986760 490A 3.996851 491A 4.011935 492A 4.016895 493A 4.031984 494A 4.044399 495A 4.046971 496A 4.049689 497A 4.072002 498A 4.076337 499A 4.091076 500A 4.101041 501A 4.141730 502A 4.148638 503A 4.158295 504A 4.176769 505A 4.198590 506A 4.210470 507A 4.215337 508A 4.226075 509A 4.239927 510A 4.246436 511A 4.265430 512A 4.287938 513A 4.297226 514A 4.305338 515A 4.309051 516A 4.318279 517A 4.330850 518A 4.351999 519A 4.360078 520A 4.379709 521A 4.401527 522A 4.406160 523A 4.408491 524A 4.415684 525A 4.436146 526A 4.442962 527A 4.458206 528A 4.480100 529A 4.492739 530A 4.502409 531A 4.510580 532A 4.527274 533A 4.532491 534A 4.554613 535A 4.559978 536A 4.583927 537A 4.600642 538A 4.610842 539A 4.617385 540A 4.637422 541A 4.669085 542A 4.680434 543A 4.687974 544A 4.696628 545A 4.713172 546A 4.717262 547A 4.747719 548A 4.776420 549A 4.782196 550A 4.791805 551A 4.816168 552A 4.822962 553A 4.844736 554A 4.863787 555A 4.865865 556A 4.887129 557A 4.898389 558A 4.911383 559A 4.931780 560A 4.944710 561A 4.952641 562A 4.973140 563A 5.012645 564A 5.036962 565A 5.075063 566A 5.076350 567A 5.088882 568A 5.109747 569A 5.134545 570A 5.156178 571A 5.180745 572A 5.183038 573A 5.240250 574A 5.256806 575A 5.265034 576A 5.288845 577A 5.295101 578A 5.300706 579A 5.329233 580A 5.361170 581A 5.379076 582A 5.399064 583A 5.419643 584A 5.425284 585A 5.455328 586A 5.462721 587A 5.496640 588A 5.515425 589A 5.535240 590A 5.560445 591A 5.592235 592A 5.610019 593A 5.631984 594A 5.643585 595A 5.692659 596A 5.719589 597A 5.732590 598A 5.767839 599A 5.795333 600A 5.820268 601A 5.847100 602A 5.863224 603A 5.919270 604A 5.947419 605A 5.983001 606A 6.006312 607A 6.018843 608A 6.031768 609A 6.068439 610A 6.075358 611A 6.156293 612A 6.218213 613A 6.226790 614A 6.270806 615A 6.312045 616A 6.405853 617A 6.427464 618A 6.459881 619A 6.476989 620A 6.550614 621A 6.633257 622A 6.647758 623A 6.700889 624A 6.743019 625A 6.759552 626A 6.786400 627A 6.862880 628A 6.928176 629A 7.154619 630A 7.231925 631A 7.335206 632A 7.468278 633A 7.564510 634A 7.634298 635A 7.752626 636A 7.857237 637A 7.896469 638A 8.028686 639A 8.161611 640A 8.218041 641A 8.526840 642A 8.737471 643A 8.833351 644A 9.119776 645A 9.668896 646A 10.224481 647A 10.628123 648A 10.982128 649A 11.581086 650A 11.951199 651A 12.752717 652A 13.015519 653A 14.752304 654A 21.902761 655A 21.939961 656A 22.075138 657A 22.233607 658A 22.334203 659A 22.458950 660A 22.681356 661A 22.795902 662A 30.803465 663A 30.940028 664A 31.478203 665A 31.942649 Final Occupation by Irrep: A DOCC [ 44 ] NA [ 44 ] NB [ 44 ] @DF-RKS Final Energy: -709.01018930271448 => Energetics <= Nuclear Repulsion Energy = 716.0391815392003991 One-Electron Energy = -1644.9510715635260567 Two-Electron Energy = 617.4172538563143462 DFT Exchange-Correlation Energy = -48.1090128083045627 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 DD Solvation Energy = -349.4065403263985559 Total Energy = -709.0101893027144797 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the PBE0 density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 93.0290667 32.9086791 125.9377458 Dipole Y : -85.6427293 109.3608506 23.7181213 Dipole Z : 40.6701841 13.7993348 54.4695190 Magnitude : 139.2472391 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1802.4626856 595.7388382 -1206.7238474 Quadrupole XY : -587.3411272 601.3001916 13.9590645 Quadrupole XZ : -252.7665374 288.2219826 35.4554452 Quadrupole YY : -1874.4365091 1556.3278358 -318.1086733 Quadrupole YZ : -134.5196160 150.6486038 16.1289877 Quadrupole ZZ : -1162.4409523 215.3140477 -947.1269045 Traceless XX : -189.3493033 -193.3880690 -382.7373723 Traceless YY : -261.3231268 767.2009285 505.8778018 Traceless ZZ : 450.6724300 -573.8128595 -123.1404295 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 6.40312 6.40312 0.00000 -6.80624 2 N 0.19487 0.19487 0.00000 6.61025 3 C 34.03283 34.03283 0.00000 -62.06566 4 C -42.28571 -42.28571 0.00000 90.57143 5 C 22.19618 22.19618 0.00000 -38.39236 6 C -10.86060 -10.86060 0.00000 27.72120 7 N 3.63799 3.63799 0.00000 -0.27599 8 N 1.51144 1.51144 0.00000 3.97713 9 C -2.52311 -2.52311 0.00000 11.04622 10 C 8.73997 8.73997 0.00000 -11.47994 11 N 17.24923 17.24923 0.00000 -27.49845 12 C 6.53089 6.53089 0.00000 -7.06178 13 H -0.19151 -0.19151 0.00000 1.38302 14 H -2.51126 -2.51126 0.00000 6.02251 15 H -2.25859 -2.25859 0.00000 5.51719 16 H 0.10140 0.10140 0.00000 0.79720 17 H 9.97971 9.97971 0.00000 -18.95941 18 H 1.37218 1.37218 0.00000 -1.74436 19 H -2.14457 -2.14457 0.00000 5.28914 20 H -4.24299 -4.24299 0.00000 9.48599 21 H 2.77110 2.77110 0.00000 -4.54219 22 H -1.96353 -1.96353 0.00000 4.92707 23 H 2.01554 2.01554 0.00000 -3.03107 24 H -1.13555 -1.13555 0.00000 3.27109 25 H -2.61902 -2.61902 0.00000 6.23804 Total alpha = 44.00000, Total beta = 44.00000, Total charge = 1.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 2.59642 2.59642 0.00000 0.80716 2 N 2.93290 2.93290 0.00000 1.13420 3 C 3.76392 3.76392 0.00000 -1.52784 4 C 2.09423 2.09423 0.00000 1.81155 5 C 3.78762 3.78762 0.00000 -1.57525 6 C 3.52090 3.52090 0.00000 -1.04179 7 N 1.83138 1.83138 0.00000 3.33724 8 N 1.98421 1.98421 0.00000 3.03157 9 C 1.64884 1.64884 0.00000 2.70233 10 C 3.26216 3.26216 0.00000 -0.52432 11 N 3.50826 3.50826 0.00000 -0.01653 12 C 4.18866 4.18866 0.00000 -2.37733 13 H 0.13611 0.13611 0.00000 0.72777 14 H 0.12991 0.12991 0.00000 0.74018 15 H 0.14507 0.14507 0.00000 0.70987 16 H 0.38278 0.38278 0.00000 0.23444 17 H 0.56457 0.56457 0.00000 -0.12914 18 H 0.14131 0.14131 0.00000 0.71738 19 H 0.11006 0.11006 0.00000 0.77988 20 H 0.47372 0.47372 0.00000 0.05256 21 H 1.21365 1.21365 0.00000 -1.42730 22 H 1.10955 1.10955 0.00000 -1.21910 23 H 1.45710 1.45710 0.00000 -1.91419 24 H 1.89795 1.89795 0.00000 -2.79591 25 H 1.11872 1.11872 0.00000 -1.23744 Total alpha = 44.00000, Total beta = 44.00000, Total charge = 1.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 88.00262 (88.00000) Difference: 0.00262 WARNING: The number of electrons calculated using the grid (88.00262) differs from the number of electrons in the molecule by more than 0.001. Try increasing the number of radial or spherical points (mbis_radial_points and mbis_spherical_points options). Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 1.70087e-06 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138468018} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 03:15PM Process ID: 1191 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-84gbx PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467985', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 9, 1.0], [0, 10, 1.0], [0, 11, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 12, 1.0], [2, 13, 1.0], [2, 14, 1.0], [2, 15, 1.0], [3, 4, 1.0], [3, 5, 1.0], [3, 16, 1.0], [4, 17, 1.0], [4, 18, 1.0], [4, 19, 1.0], [5, 6, 2.0], [5, 7, 1.0], [5, 8, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([N+:5]([H:18])([H:19])[H:20])[P:6](=[O:7])([O-:8])[O-:9]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.76676289, 0.33200192, 1.8223479, -0.10693705, 0.52041646, 1.57333573, -0.92817575, 3.28152433, 1.88687068, -1.17330826, -0.65352279, -0.88398148, -0.09365277, 0.62531091, -3.16184922, -1.00322992, -4.26607597, -0.9489788, -2.96047011, -4.90358929, -2.96556331, -1.72458554, -4.99363583, 1.74164872, 1.73023065, -4.77090085, -1.69697767, 3.43809193, -1.61251193, 1.61046273, 3.69345454, 1.46876765, 0.36000818, 3.41553761, 1.0527154, 3.64477892, -0.9239253, -0.5232326, 3.16708344, -2.98238849, 3.46532788, 1.71584855, -0.3921457, 3.98731066, 3.7580529, -0.04574628, 4.51581622, 0.48108438, -3.21005357, -0.27751564, -0.97408738, -0.39980377, 2.54331988, -3.14861827, -0.90995269, -0.07110855, -4.78256773, 1.81926695, 0.32351766, -3.31519092], 'id': 90001658, 'identifiers': {'molecular_formula': 'C4H11NO3P', 'molecule_hash': '62150a22218a7753df924bc1152851f18ef002ba'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C4H11NO3P', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'N', 'P', 'O', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-84gbx *** at Fri Sep 27 15:15:43 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6 entry P line 511 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7-9 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-20 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 2.766762890000 0.332001920000 1.822347900000 12.000000000000 C -0.106937050000 0.520416460000 1.573335730000 12.000000000000 C -0.928175750000 3.281524330000 1.886870680000 12.000000000000 C -1.173308260000 -0.653522790000 -0.883981480000 12.000000000000 N -0.093652770000 0.625310910000 -3.161849220000 14.003074004430 P -1.003229920000 -4.266075970000 -0.948978800000 30.973761998420 O -2.960470110000 -4.903589290000 -2.965563310000 15.994914619570 O -1.724585540000 -4.993635830000 1.741648720000 15.994914619570 O 1.730230650000 -4.770900850000 -1.696977670000 15.994914619570 H 3.438091930000 -1.612511930000 1.610462730000 1.007825032230 H 3.693454540000 1.468767650000 0.360008180000 1.007825032230 H 3.415537610000 1.052715400000 3.644778920000 1.007825032230 H -0.923925300000 -0.523232600000 3.167083440000 1.007825032230 H -2.982388490000 3.465327880000 1.715848550000 1.007825032230 H -0.392145700000 3.987310660000 3.758052900000 1.007825032230 H -0.045746280000 4.515816220000 0.481084380000 1.007825032230 H -3.210053570000 -0.277515640000 -0.974087380000 1.007825032230 H -0.399803770000 2.543319880000 -3.148618270000 1.007825032230 H -0.909952690000 -0.071108550000 -4.782567730000 1.007825032230 H 1.819266950000 0.323517660000 -3.315190920000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.07096 B = 0.02421 C = 0.02296 [cm^-1] Rotational constants: A = 2127.41476 B = 725.75293 C = 688.24084 [MHz] Nuclear repulsion = 616.397550385506520 Charge = -1 Multiplicity = 1 Electrons = 82 Nalpha = 41 Nbeta = 41 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 200 Number of basis functions: 540 Number of Cartesian functions: 606 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1076394 Total Blocks = 7296 Max Points = 256 Max Functions = 483 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6 entry P line 820 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7-9 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- -- --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-27 23:45 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 515 75 178 241 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 12:57PM Process ID: 412 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-tj7q6 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467783', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 4, 1.0], [2, 15, 1.0], [2, 16, 1.0], [2, 17, 1.0], [3, 18, 1.0], [3, 19, 1.0], [3, 20, 1.0], [4, 5, 2.0], [4, 8, 1.0], [5, 6, 1.0], [6, 7, 2.0], [6, 9, 1.0], [7, 8, 1.0], [7, 21, 1.0], [9, 10, 1.0], [9, 22, 1.0], [9, 23, 1.0], [10, 11, 1.0], [10, 24, 1.0], [10, 25, 1.0], [11, 26, 1.0], [11, 27, 1.0], [11, 28, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:22][C:8]1=[C:7]([N:6]=[C:5]([S:9]1)[C:2]([C:1]([H:13])([H:14])[H:15])([C:3]([H:16])([H:17])[H:18])[C:4]([H:19])([H:20])[H:21])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[N+:12]([H:27])([H:28])[H:29]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.45675495, 2.1345996, 1.32855963, -3.95290125, 0.64213265, 1.20038234, -6.20115721, 2.45341425, 1.57227535, -4.17291975, -0.6542348, -1.38383513, -3.97988423, -1.35432271, 3.27110933, -4.15072127, -3.73453725, 2.880225, -4.12752587, -5.0960876, 5.09320329, -3.93422183, -3.73349374, 7.22039466, -3.77315707, -0.56329931, 6.47016525, -4.32410923, -7.91752264, 4.79389675, -4.25042379, -9.33313296, 7.29196304, -4.47469858, -12.14808299, 6.80146849, 0.16136951, 0.89349313, 1.11732725, -1.40116066, 3.51266254, -0.18670791, -1.25721128, 3.14904791, 3.0987271, -7.98366033, 1.44128564, 1.53372028, -6.08305527, 3.47216828, 3.34726733, -6.22527852, 3.83808316, 0.06218338, -5.91756208, -1.71206436, -1.54454689, -4.14578509, 0.76997979, -2.85716326, -2.61869962, -1.94527669, -1.70883028, -3.87729264, -4.34703892, 9.1477902, -6.07049361, -8.34077908, 3.79882387, -2.78479556, -8.54405805, 3.58733126, -5.80795545, -8.84364415, 8.5159286, -2.49075656, -9.06761878, 8.29034155, -4.42626374, -13.1608148, 8.4213961, -3.05110028, -12.77602424, 5.69189197, -6.11237015, -12.57050715, 5.91178709], 'id': 123357363, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:22][C:8]1=[C:7]([N:6]=[C:5]([S:9]1)[C:2]([C:1]([H:13])([H:14])[H:15])([C:3]([H:16])([H:17])[H:18])[C:4]([H:19])([H:20])[H:21])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[N+:12]([H:27])([H:28])[H:29]', 'molecular_formula': 'C9H17N2S', 'molecule_hash': 'faf59c9147d2c91f5d5678bba9df1f4da8fc3c08'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C9H17N2S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'S', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-tj7q6 *** at Fri Sep 27 12:57:28 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-5, 7-8, 10-11 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6, 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-29 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.456754950000 2.134599600000 1.328559630000 12.000000000000 C -3.952901250000 0.642132650000 1.200382340000 12.000000000000 C -6.201157210000 2.453414250000 1.572275350000 12.000000000000 C -4.172919750000 -0.654234800000 -1.383835130000 12.000000000000 C -3.979884230000 -1.354322710000 3.271109330000 12.000000000000 N -4.150721270000 -3.734537250000 2.880225000000 14.003074004430 C -4.127525870000 -5.096087600000 5.093203290000 12.000000000000 C -3.934221830000 -3.733493740000 7.220394660000 12.000000000000 S -3.773157070000 -0.563299310000 6.470165250000 31.972071174400 C -4.324109230000 -7.917522640000 4.793896750000 12.000000000000 C -4.250423790000 -9.333132960000 7.291963040000 12.000000000000 N -4.474698580000 -12.148082990000 6.801468490000 14.003074004430 H 0.161369510000 0.893493130000 1.117327250000 1.007825032230 H -1.401160660000 3.512662540000 -0.186707910000 1.007825032230 H -1.257211280000 3.149047910000 3.098727100000 1.007825032230 H -7.983660330000 1.441285640000 1.533720280000 1.007825032230 H -6.083055270000 3.472168280000 3.347267330000 1.007825032230 H -6.225278520000 3.838083160000 0.062183380000 1.007825032230 H -5.917562080000 -1.712064360000 -1.544546890000 1.007825032230 H -4.145785090000 0.769979790000 -2.857163260000 1.007825032230 H -2.618699620000 -1.945276690000 -1.708830280000 1.007825032230 H -3.877292640000 -4.347038920000 9.147790200000 1.007825032230 H -6.070493610000 -8.340779080000 3.798823870000 1.007825032230 H -2.784795560000 -8.544058050000 3.587331260000 1.007825032230 H -5.807955450000 -8.843644150000 8.515928600000 1.007825032230 H -2.490756560000 -9.067618780000 8.290341550000 1.007825032230 H -4.426263740000 -13.160814800000 8.421396100000 1.007825032230 H -3.051100280000 -12.776024240000 5.691891970000 1.007825032230 H -6.112370150000 -12.570507150000 5.911787090000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02389 B = 0.00520 C = 0.00470 [cm^-1] Rotational constants: A = 716.10104 B = 155.98763 C = 140.95762 [MHz] Nuclear repulsion = 828.812311714247244 Charge = 1 Multiplicity = 1 Electrons = 100 Nalpha = 50 Nbeta = 50 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 279 Number of basis functions: 747 Number of Cartesian functions: 837 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1555004 Total Blocks = 10492 Max Points = 256 Max Functions = 573 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 7-8, 10-11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6, 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-29 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.770882 1.129581 0.703043 2.118050 6.00 -2.091785 0.339802 0.635215 2.118050 6.00 -3.281511 1.298291 0.832012 2.118050 6.00 -2.208214 -0.346206 -0.732294 2.118050 6.00 -2.106064 -0.716677 1.730997 2.118050 7.00 -2.196467 -1.976232 1.524149 2.013000 6.00 -2.184193 -2.696733 2.695207 2.118050 6.00 -2.081901 -1.975680 3.820868 2.118050 16.00 -1.996669 -0.298085 3.423864 2.219250 6.00 -2.288220 -4.189773 2.536821 2.118050 6.00 -2.249227 -4.938881 3.858741 2.118050 7.00 -2.367909 -6.428489 3.599182 2.013000 1.00 0.085393 0.472816 0.591264 1.587300 1.00 -0.741462 1.858821 -0.098802 1.587300 1.00 -0.665288 1.666404 1.639776 1.587300 1.00 -4.224771 0.762696 0.811610 1.587300 1.00 -3.219014 1.837392 1.771298 1.587300 1.00 -3.294276 2.031026 0.032906 1.587300 1.00 -3.131439 -0.905985 -0.817339 1.587300 1.00 -2.193855 0.407456 -1.511946 1.587300 1.00 -1.385756 -1.029396 -0.904274 1.587300 1.00 -2.051775 -2.300354 4.840802 1.587300 1.00 -3.212367 -4.413750 2.010251 1.587300 1.00 -1.473650 -4.521321 1.898334 1.587300 1.00 -3.073438 -4.679855 4.506435 1.587300 1.00 -1.318052 -4.798377 4.387060 1.587300 1.00 -2.342278 -6.964403 4.456411 1.587300 1.00 -1.614573 -6.760781 3.012020 1.587300 1.00 -3.234527 -6.652026 3.128383 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.456755 2.134600 1.328560 4.002534 6.00 -3.952901 0.642133 1.200382 4.002534 6.00 -6.201157 2.453414 1.572275 4.002534 6.00 -4.172920 -0.654235 -1.383835 4.002534 6.00 -3.979884 -1.354323 3.271109 4.002534 7.00 -4.150721 -3.734537 2.880225 3.804019 6.00 -4.127526 -5.096088 5.093203 4.002534 6.00 -3.934222 -3.733494 7.220395 4.002534 16.00 -3.773157 -0.563299 6.470165 4.193775 6.00 -4.324109 -7.917523 4.793897 4.002534 6.00 -4.250424 -9.333133 7.291963 4.002534 7.00 -4.474699 -12.148083 6.801468 3.804019 1.00 0.161370 0.893493 1.117327 2.999562 1.00 -1.401161 3.512663 -0.186708 2.999562 1.00 -1.257211 3.149048 3.098727 2.999562 1.00 -7.983660 1.441286 1.533720 2.999562 1.00 -6.083055 3.472168 3.347267 2.999562 1.00 -6.225279 3.838083 0.062183 2.999562 1.00 -5.917562 -1.712064 -1.544547 2.999562 1.00 -4.145785 0.769980 -2.857163 2.999562 1.00 -2.618700 -1.945277 -1.708830 2.999562 1.00 -3.877293 -4.347039 9.147790 2.999562 1.00 -6.070494 -8.340779 3.798824 2.999562 1.00 -2.784796 -8.544058 3.587331 2.999562 1.00 -5.807955 -8.843644 8.515929 2.999562 1.00 -2.490757 -9.067619 8.290342 2.999562 1.00 -4.426264 -13.160815 8.421396 2.999562 1.00 -3.051100 -12.776024 5.691892 2.999562 1.00 -6.112370 -12.570507 5.911787 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 4.429 GiB; user supplied 4.429 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 4535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.3252 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 415 Number of basis functions: 1263 Number of Cartesian functions: 1482 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.4% of DFT collocation blocks in 0.071 [GiB]. Minimum eigenvalue in the overlap matrix is 6.3015722948E-07. Reciprocal condition number of the overlap matrix is 3.4387717891E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 747 747 ------------------------- Total 747 747 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -860.10744629873091 -8.60107e+02 0.00000e+00 @DF-RKS iter 1: -859.23034746801511 8.77099e-01 1.92475e-03 ADIIS/DIIS @DF-RKS iter 2: -850.45735451944927 8.77299e+00 1.18737e-02 ADIIS/DIIS @DF-RKS iter 3: -866.02073892073270 -1.55634e+01 1.00084e-02 ADIIS/DIIS @DF-RKS iter 4: -909.22352578384482 -4.32028e+01 1.71754e-02 ADIIS/DIIS @DF-RKS iter 5: -932.13900153981103 -2.29155e+01 1.11189e-02 ADIIS/DIIS @DF-RKS iter 6: -928.85512065720980 3.28388e+00 1.12468e-02 ADIIS/DIIS @DF-RKS iter 7: -929.04677324817953 -1.91653e-01 1.11833e-02 ADIIS/DIIS @DF-RKS iter 8: -930.52285012821801 -1.47608e+00 1.05978e-02 ADIIS/DIIS @DF-RKS iter 9: -930.97345961127849 -4.50609e-01 1.05588e-02 ADIIS/DIIS @DF-RKS iter 10: -931.05438849633845 -8.09289e-02 1.05231e-02 ADIIS/DIIS @DF-RKS iter 11: -931.14421975919311 -8.98313e-02 1.04736e-02 ADIIS/DIIS @DF-RKS iter 12: -968.40783222262860 -3.72636e+01 1.34317e-02 ADIIS/DIIS @DF-RKS iter 13: -977.15126739067387 -8.74344e+00 1.14628e-02 ADIIS/DIIS @DF-RKS iter 14: -983.76606308716839 -6.61480e+00 9.17976e-03 ADIIS/DIIS @DF-RKS iter 15: -993.50787593920222 -9.74181e+00 7.30498e-03 ADIIS/DIIS @DF-RKS iter 16: -990.27110143988807 3.23677e+00 8.62643e-03 ADIIS/DIIS @DF-RKS iter 17: -998.80954594549905 -8.53844e+00 5.37942e-03 ADIIS/DIIS @DF-RKS iter 18: -997.65910433062641 1.15044e+00 4.51054e-03 ADIIS/DIIS @DF-RKS iter 19: -998.13270205294441 -4.73598e-01 3.94826e-03 ADIIS/DIIS @DF-RKS iter 20: -1001.42706212584926 -3.29436e+00 4.05441e-03 ADIIS/DIIS @DF-RKS iter 21: -1003.59697136332557 -2.16991e+00 7.35136e-03 ADIIS/DIIS @DF-RKS iter 22: -1003.74824227460408 -1.51271e-01 6.76788e-03 ADIIS/DIIS @DF-RKS iter 23: -1003.85384039054225 -1.05598e-01 7.06794e-03 ADIIS/DIIS @DF-RKS iter 24: -1003.40793378253795 4.45907e-01 6.98004e-03 ADIIS/DIIS @DF-RKS iter 25: -1002.69989164694948 7.08042e-01 3.68697e-03 ADIIS/DIIS @DF-RKS iter 26: -1002.79006484356046 -9.01732e-02 4.18890e-03 ADIIS/DIIS @DF-RKS iter 27: -1003.28315026336986 -4.93085e-01 6.64120e-03 ADIIS/DIIS @DF-RKS iter 28: -1003.64542247402437 -3.62272e-01 6.98825e-03 ADIIS/DIIS @DF-RKS iter 29: -1002.14261951971685 1.50280e+00 7.85852e-03 ADIIS/DIIS @DF-RKS iter 30: -998.72785379264167 3.41477e+00 8.25843e-03 ADIIS/DIIS @DF-RKS iter 31: -1000.46330290120386 -1.73545e+00 7.79504e-03 ADIIS/DIIS @DF-RKS iter 32: -1000.57080884060451 -1.07506e-01 7.92853e-03 ADIIS/DIIS @DF-RKS iter 33: -1000.65944215084892 -8.86333e-02 8.13095e-03 ADIIS/DIIS @DF-RKS iter 34: -1000.83887736138172 -1.79435e-01 8.08509e-03 ADIIS/DIIS @DF-RKS iter 35: -999.93992271797811 8.98955e-01 8.86364e-03 ADIIS/DIIS @DF-RKS iter 36: 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9.09379e-05 DIIS @DF-RKS iter 77: -1143.56986481914169 -1.64862e-03 8.96563e-05 DIIS @DF-RKS iter 78: -1143.57042989742604 -5.65078e-04 9.08320e-05 DIIS @DF-RKS iter 79: -1143.56408214556677 6.34775e-03 9.87278e-05 DIIS @DF-RKS iter 80: -1143.57023337562009 -6.15123e-03 9.04936e-05 DIIS @DF-RKS iter 81: -1143.55550677671135 1.47266e-02 1.57389e-04 ADIIS/DIIS @DF-RKS iter 82: -1143.55694794350484 -1.44117e-03 1.43006e-04 ADIIS/DIIS @DF-RKS iter 83: -1143.56292330971291 -5.97537e-03 9.69421e-05 DIIS @DF-RKS iter 84: -1143.56326126497447 -3.37955e-04 9.62872e-05 DIIS @DF-RKS iter 85: -1143.56542998577584 -2.16872e-03 8.47266e-05 DIIS @DF-RKS iter 86: -1143.56728949775197 -1.85951e-03 8.01866e-05 DIIS @DF-RKS iter 87: -1143.56972843827407 -2.43894e-03 8.07581e-05 DIIS @DF-RKS iter 88: -1143.57393058070056 -4.20214e-03 1.01078e-04 ADIIS/DIIS @DF-RKS iter 89: -1143.56121874381188 1.27118e-02 1.13321e-04 ADIIS/DIIS @DF-RKS iter 90: -1143.56370525010971 -2.48651e-03 9.56049e-05 DIIS @DF-RKS iter 91: -1143.56620362513786 -2.49838e-03 8.31541e-05 DIIS @DF-RKS iter 92: -1143.56628268038685 -7.90552e-05 8.26805e-05 DIIS @DF-RKS iter 93: -1143.56894307039920 -2.66039e-03 7.89322e-05 DIIS @DF-RKS iter 94: -1143.56888310685963 5.99635e-05 7.86424e-05 DIIS @DF-RKS iter 95: -1143.56753468337911 1.34842e-03 7.86799e-05 DIIS @DF-RKS iter 96: -1143.56674025988286 7.94423e-04 8.03273e-05 DIIS @DF-RKS iter 97: -1143.56688753545131 -1.47276e-04 8.02754e-05 DIIS @DF-RKS iter 98: -1143.56472059066164 2.16694e-03 8.91626e-05 DIIS @DF-RKS iter 99: -1143.56702531739347 -2.30473e-03 7.97953e-05 DIIS @DF-RKS iter 100: -1143.57517634922260 -8.15103e-03 1.09610e-04 ADIIS/DIIS @DF-RKS iter 101: -1143.57236372745706 2.81262e-03 9.05209e-05 DIIS @DF-RKS iter 102: -1143.57311819007600 -7.54463e-04 9.54284e-05 DIIS @DF-RKS iter 103: -1143.57294042429476 1.77766e-04 9.42716e-05 DIIS @DF-RKS iter 104: -1143.57195863745619 9.81787e-04 8.84774e-05 DIIS @DF-RKS iter 105: -1143.57173496345990 2.23674e-04 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147: -1143.57216892942870 2.66482e-02 9.00963e-05 DIIS @DF-RKS iter 148: -1143.56976952486161 2.39940e-03 8.02037e-05 DIIS @DF-RKS iter 149: -1143.56054665864349 9.22287e-03 1.18460e-04 ADIIS/DIIS @DF-RKS iter 150: -1143.57278634810450 -1.22397e-02 9.36000e-05 DIIS @DF-RKS iter 151: -1143.57336612237350 -5.79774e-04 9.72621e-05 DIIS @DF-RKS iter 152: -1143.57330674088917 5.93815e-05 9.68650e-05 DIIS @DF-RKS iter 153: -1143.57336105663262 -5.43157e-05 9.72716e-05 DIIS @DF-RKS iter 154: -1143.57222673958495 1.13432e-03 9.03580e-05 DIIS @DF-RKS iter 155: -1143.57268701442717 -4.60275e-04 9.30200e-05 DIIS @DF-RKS iter 156: -1143.57391467026559 -1.22766e-03 1.01053e-04 ADIIS/DIIS @DF-RKS iter 157: -1143.57115411232576 2.76056e-03 8.49269e-05 DIIS @DF-RKS iter 158: -1143.57155503331796 -4.00921e-04 8.67079e-05 DIIS @DF-RKS iter 159: -1143.57149267051864 6.23628e-05 8.64113e-05 DIIS @DF-RKS iter 160: -1143.55602155165889 1.54711e-02 1.53659e-04 ADIIS/DIIS @DF-RKS iter 161: 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8.15553e-05 DIIS @DF-RKS iter 176: -1143.56774522935530 -1.19488e-03 7.90729e-05 DIIS @DF-RKS iter 177: -1143.58792617549807 -2.01809e-02 2.18538e-04 ADIIS/DIIS @DF-RKS iter 178: -1143.57412697668292 1.37992e-02 1.02482e-04 ADIIS/DIIS @DF-RKS iter 179: -1143.58503444589996 -1.09075e-02 1.94381e-04 ADIIS/DIIS @DF-RKS iter 180: -1143.58549618925190 -4.61743e-04 1.98375e-04 ADIIS/DIIS @DF-RKS iter 181: -1143.58088265626316 4.61353e-03 1.58154e-04 ADIIS/DIIS @DF-RKS iter 182: -1143.62178121544730 -4.08986e-02 4.83432e-04 ADIIS/DIIS @DF-RKS iter 183: -1143.58751073842313 3.42705e-02 2.15463e-04 ADIIS/DIIS @DF-RKS iter 184: -1143.59182334473780 -4.31261e-03 2.51969e-04 ADIIS/DIIS @DF-RKS iter 185: -1143.58885144791407 2.97190e-03 2.26881e-04 ADIIS/DIIS @DF-RKS iter 186: -1143.56178621172830 2.70652e-02 1.08889e-04 ADIIS/DIIS @DF-RKS iter 187: -1143.57501839388397 -1.32322e-02 1.09561e-04 ADIIS/DIIS @DF-RKS iter 188: -1143.58648271299967 -1.14643e-02 2.06735e-04 ADIIS/DIIS @DF-RKS iter 189: -1143.60367529205450 -1.71926e-02 3.47682e-04 ADIIS/DIIS @DF-RKS iter 190: -1143.59485909721502 8.81619e-03 2.77072e-04 ADIIS/DIIS @DF-RKS iter 191: -1143.59495967554631 -1.00578e-04 2.77804e-04 ADIIS/DIIS @DF-RKS iter 192: -1143.59488127113900 7.84044e-05 2.77109e-04 ADIIS/DIIS @DF-RKS iter 193: -1143.59871249114303 -3.83122e-03 3.08222e-04 ADIIS/DIIS @DF-RKS iter 194: -1143.61055784696373 -1.18454e-02 3.99874e-04 ADIIS/DIIS @DF-RKS iter 195: -1143.61845472750952 -7.89688e-03 4.58490e-04 ADIIS/DIIS @DF-RKS iter 196: -1143.61159643518749 6.85829e-03 4.07498e-04 ADIIS/DIIS @DF-RKS iter 197: -1143.56871153566817 4.28849e-02 7.89893e-05 DIIS @DF-RKS iter 198: -1143.56403250461562 4.67903e-03 9.41872e-05 DIIS @DF-RKS iter 199: -1143.56342102500457 6.11480e-04 9.81316e-05 DIIS @DF-RKS iter 200: -1143.57360852297484 -1.01875e-02 9.91148e-05 DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy raise e File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm) psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations. ids : {138467783} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 27 September 2024 11:23PM Process ID: 160 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-fjhqg PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138468190', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 6, 1.0], [0, 7, 1.0], [0, 8, 1.0], [1, 2, 2.0], [1, 9, 1.0], [2, 3, 1.0], [2, 10, 1.0], [3, 4, 2.0], [3, 5, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][C:3](=[C:2]([H:10])[C:1]([H:7])([H:8])[H:9])[C:4](=[O:5])[O-:6]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-0.44309017, -3.18830702, -1.380841, 0.25791695, -0.92798631, 0.19720853, -0.48331944, 1.44617333, -0.10047509, -2.24790128, 2.61117958, -2.09843213, -3.15736599, 1.19058232, -3.71348472, -2.54435161, 4.90601695, -1.82590091, 1.24449625, -4.06386079, -2.17984434, -1.35288084, -4.628165, -0.21804784, -1.69942634, -2.63113277, -2.88384868, 1.52420406, -1.33124934, 1.75608749, 0.22226625, 2.82296448, 1.22948524], 'id': 89840267, 'identifiers': {'molecular_formula': 'C4H5O2', 'molecule_hash': '9f11145e82021d79eab5f21da690f121a946b1b8'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C4H5O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-fjhqg *** at Fri Sep 27 23:24:00 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5-6 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7-11 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.443090170000 -3.188307020000 -1.380841000000 12.000000000000 C 0.257916950000 -0.927986310000 0.197208530000 12.000000000000 C -0.483319440000 1.446173330000 -0.100475090000 12.000000000000 C -2.247901280000 2.611179580000 -2.098432130000 12.000000000000 O -3.157365990000 1.190582320000 -3.713484720000 15.994914619570 O -2.544351610000 4.906016950000 -1.825900910000 15.994914619570 H 1.244496250000 -4.063860790000 -2.179844340000 1.007825032230 H -1.352880840000 -4.628165000000 -0.218047840000 1.007825032230 H -1.699426340000 -2.631132770000 -2.883848680000 1.007825032230 H 1.524204060000 -1.331249340000 1.756087490000 1.007825032230 H 0.222266250000 2.822964480000 1.229485240000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.17911 B = 0.05585 C = 0.04292 [cm^-1] Rotational constants: A = 5369.50965 B = 1674.38244 C = 1286.73434 [MHz] Nuclear repulsion = 214.694761336000909 Charge = -1 Multiplicity = 1 Electrons = 46 Nalpha = 23 Nbeta = 23 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 115 Number of basis functions: 313 Number of Cartesian functions: 354 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 608683 Total Blocks = 4289 Max Points = 256 Max Functions = 298 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5-6 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7-11 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.234473 -1.687179 -0.730710 2.118050 6.00 0.136484 -0.491069 0.104358 2.118050 6.00 -0.255762 0.765282 -0.053169 2.118050 6.00 -1.189538 1.381777 -1.110442 2.118050 8.00 -1.670806 0.630029 -1.965091 1.925000 8.00 -1.346413 2.596152 -0.966225 1.925000 1.00 0.658559 -2.150503 -1.153524 1.587300 1.00 -0.715914 -2.449119 -0.115386 1.587300 1.00 -0.899298 -1.392336 -1.526067 1.587300 1.00 0.806574 -0.704467 0.929281 1.587300 1.00 0.117618 1.493848 0.650616 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.443090 -3.188307 -1.380841 4.002534 6.00 0.257917 -0.927986 0.197209 4.002534 6.00 -0.483319 1.446173 -0.100475 4.002534 6.00 -2.247901 2.611180 -2.098432 4.002534 8.00 -3.157366 1.190582 -3.713485 3.637723 8.00 -2.544352 4.906017 -1.825901 3.637723 1.00 1.244496 -4.063861 -2.179844 2.999562 1.00 -1.352881 -4.628165 -0.218048 2.999562 1.00 -1.699426 -2.631133 -2.883849 2.999562 1.00 1.524204 -1.331249 1.756087 2.999562 1.00 0.222266 2.822964 1.229485 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 0.406 GiB; user supplied 0.406 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 415 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 4.0952 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 180 Number of basis functions: 544 Number of Cartesian functions: 642 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 2.104 [GiB]. Minimum eigenvalue in the overlap matrix is 1.7510180449E-06. Reciprocal condition number of the overlap matrix is 1.2557277354E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -304.80675230845213 -3.04807e+02 0.00000e+00 @DF-RKS iter 1: -305.26764847137633 -4.60896e-01 3.46571e-03 ADIIS/DIIS @DF-RKS iter 2: -299.22595432647745 6.04169e+00 1.09489e-02 ADIIS/DIIS @DF-RKS iter 3: -305.49539021697507 -6.26944e+00 2.10169e-03 ADIIS/DIIS @DF-RKS iter 4: -304.41950734709997 1.07588e+00 7.59698e-03 ADIIS/DIIS @DF-RKS iter 5: -305.56928772346464 -1.14978e+00 7.44101e-03 ADIIS/DIIS @DF-RKS iter 6: -306.89192622999525 -1.32264e+00 7.52534e-03 ADIIS/DIIS @DF-RKS iter 7: -307.80468975892023 -9.12764e-01 8.15047e-03 ADIIS/DIIS @DF-RKS iter 8: -307.87388162647818 -6.91919e-02 8.34108e-03 ADIIS/DIIS @DF-RKS iter 9: -307.94743261299561 -7.35510e-02 8.27081e-03 ADIIS/DIIS @DF-RKS iter 10: -307.88500700175535 6.24256e-02 8.24087e-03 ADIIS/DIIS @DF-RKS iter 11: -307.92503144675868 -4.00244e-02 8.26211e-03 ADIIS/DIIS @DF-RKS iter 12: -309.49498703324025 -1.56996e+00 9.49137e-03 ADIIS/DIIS @DF-RKS iter 13: -311.25639729846347 -1.76141e+00 9.48444e-03 ADIIS/DIIS @DF-RKS iter 14: -300.70600583278753 1.05504e+01 2.95353e-02 ADIIS/DIIS @DF-RKS iter 15: -319.82490800415724 -1.91189e+01 1.31855e-02 ADIIS/DIIS @DF-RKS iter 16: -321.68298788028608 -1.85808e+00 8.95977e-03 ADIIS/DIIS @DF-RKS iter 17: -322.11242707238057 -4.29439e-01 8.03318e-03 ADIIS/DIIS @DF-RKS iter 18: -325.98613789513706 -3.87371e+00 5.09548e-03 ADIIS/DIIS @DF-RKS iter 19: -326.76769715953066 -7.81559e-01 4.64725e-03 ADIIS/DIIS @DF-RKS iter 20: -327.05169309553378 -2.83996e-01 4.22514e-03 ADIIS/DIIS @DF-RKS iter 21: -328.15663120964138 -1.10494e+00 3.78885e-03 ADIIS/DIIS @DF-RKS iter 22: -328.54176892735813 -3.85138e-01 2.73677e-03 ADIIS/DIIS @DF-RKS iter 23: -328.82014857851721 -2.78380e-01 2.26044e-03 ADIIS/DIIS @DF-RKS iter 24: -329.12235046505106 -3.02202e-01 1.69575e-03 ADIIS/DIIS @DF-RKS iter 25: -329.34156003122729 -2.19210e-01 1.30567e-03 ADIIS/DIIS @DF-RKS iter 26: -329.45887806912168 -1.17318e-01 1.20983e-03 ADIIS/DIIS @DF-RKS iter 27: -329.50877370756103 -4.98956e-02 2.71184e-03 ADIIS/DIIS @DF-RKS iter 28: -329.20846668830126 3.00307e-01 2.82349e-03 ADIIS/DIIS @DF-RKS iter 29: -329.32363134983456 -1.15165e-01 3.19831e-03 ADIIS/DIIS @DF-RKS iter 30: -329.22902598684880 9.46054e-02 2.84327e-03 ADIIS/DIIS @DF-RKS iter 31: -329.20508239763160 2.39436e-02 2.87549e-03 ADIIS/DIIS @DF-RKS iter 32: -329.17938235228200 2.57000e-02 2.88539e-03 ADIIS/DIIS @DF-RKS iter 33: -329.20556426836316 -2.61819e-02 2.84833e-03 ADIIS/DIIS @DF-RKS iter 34: -329.21984378546773 -1.42795e-02 2.83934e-03 ADIIS/DIIS @DF-RKS iter 35: -329.15643540966528 6.34084e-02 2.83115e-03 ADIIS/DIIS @DF-RKS iter 36: -329.14821959995697 8.21581e-03 2.78922e-03 ADIIS/DIIS @DF-RKS iter 37: -329.29657229836772 -1.48353e-01 1.92305e-03 ADIIS/DIIS @DF-RKS iter 38: -329.29994823468445 -3.37594e-03 2.39500e-03 ADIIS/DIIS @DF-RKS iter 39: -329.34650752544997 -4.65593e-02 2.39134e-03 ADIIS/DIIS @DF-RKS iter 40: -329.35638973452495 -9.88221e-03 2.15649e-03 ADIIS/DIIS @DF-RKS iter 41: -329.40975034682594 -5.33606e-02 2.69613e-03 ADIIS/DIIS @DF-RKS iter 42: -329.37386437114293 3.58860e-02 2.51395e-03 ADIIS/DIIS @DF-RKS iter 43: -329.31809354451354 5.57708e-02 2.87698e-03 ADIIS/DIIS @DF-RKS iter 44: -329.28700096121702 3.10926e-02 3.02840e-03 ADIIS/DIIS @DF-RKS iter 45: -329.27017642513130 1.68245e-02 2.95147e-03 ADIIS/DIIS @DF-RKS iter 46: -329.21230339376120 5.78730e-02 2.95901e-03 ADIIS/DIIS @DF-RKS iter 47: -329.18899937277649 2.33040e-02 2.87481e-03 ADIIS/DIIS @DF-RKS iter 48: -329.51366543750316 -3.24666e-01 1.91180e-03 ADIIS/DIIS @DF-RKS iter 49: -329.35346747749355 1.60198e-01 3.14762e-03 ADIIS/DIIS @DF-RKS iter 50: -329.40856628163249 -5.50988e-02 2.93134e-03 ADIIS/DIIS @DF-RKS iter 51: -329.34164613095669 6.69202e-02 2.76402e-03 ADIIS/DIIS @DF-RKS iter 52: -329.52177368936611 -1.80128e-01 2.97186e-03 ADIIS/DIIS @DF-RKS iter 53: -329.47185313332977 4.99206e-02 2.53180e-03 ADIIS/DIIS @DF-RKS iter 54: -329.49376317324106 -2.19100e-02 2.72955e-03 ADIIS/DIIS @DF-RKS iter 55: -329.48088043703666 1.28827e-02 2.63928e-03 ADIIS/DIIS @DF-RKS iter 56: -329.40630465820254 7.45758e-02 2.00721e-03 ADIIS/DIIS @DF-RKS iter 57: -329.39723640506867 9.06825e-03 1.80685e-03 ADIIS/DIIS @DF-RKS iter 58: -329.29138093162646 1.05855e-01 1.98754e-03 ADIIS/DIIS @DF-RKS iter 59: -329.41975088113725 -1.28370e-01 1.86705e-03 ADIIS/DIIS @DF-RKS iter 60: -329.40982080654214 9.93007e-03 2.35014e-03 ADIIS/DIIS @DF-RKS iter 61: -329.43956597908698 -2.97452e-02 2.28502e-03 ADIIS/DIIS @DF-RKS iter 62: -329.45593471559386 -1.63687e-02 2.21320e-03 ADIIS/DIIS @DF-RKS iter 63: -329.44616918974657 9.76553e-03 2.28995e-03 ADIIS/DIIS @DF-RKS iter 64: -329.46205295592637 -1.58838e-02 2.32971e-03 ADIIS/DIIS @DF-RKS iter 65: -329.46066404171631 1.38891e-03 2.37920e-03 ADIIS/DIIS @DF-RKS iter 66: -329.45493349312608 5.73055e-03 2.48920e-03 ADIIS/DIIS @DF-RKS iter 67: -329.40207208254822 5.28614e-02 2.15161e-03 ADIIS/DIIS @DF-RKS iter 68: -329.45580109133493 -5.37290e-02 2.10228e-03 ADIIS/DIIS @DF-RKS iter 69: -329.45240485177430 3.39624e-03 2.12389e-03 ADIIS/DIIS @DF-RKS iter 70: -329.45988414852144 -7.47930e-03 2.12420e-03 ADIIS/DIIS @DF-RKS iter 71: -329.40564207564239 5.42421e-02 1.80056e-03 ADIIS/DIIS @DF-RKS iter 72: -329.27457443472588 1.31068e-01 2.20061e-03 ADIIS/DII --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-28 12:03 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 661 7 0 341 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 28 September 2024 12:54AM Process ID: 917 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-fr5s7 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467479', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 11, 1.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 2.0], [1, 3, 2.0], [1, 4, 1.0], [4, 5, 1.0], [4, 8, 1.0], [4, 9, 1.0], [5, 6, 1.0], [5, 14, 1.0], [5, 15, 1.0], [6, 7, 1.0], [6, 16, 1.0], [6, 17, 1.0], [7, 8, 1.0], [7, 18, 1.0], [7, 19, 1.0], [8, 20, 1.0], [8, 21, 1.0], [9, 10, 2.0], [9, 22, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:23][C:10](=[O:11])[C:5]1([C:6]([C:7]([C:8]([C:9]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[S:2](=[O:3])(=[O:4])[C:1]([H:12])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.10910047, -3.54946511, 6.89327338, -3.0233714, -4.59760176, 3.84074512, -5.05583306, -2.99764703, 2.99214013, -3.38224537, -7.28791522, 3.94637291, -0.35829533, -3.96468387, 1.80395772, 2.09744037, -5.2272725, 2.75895528, 3.34954994, -6.24300569, 0.35446917, 1.1054553, -7.20681926, -1.18854458, -0.9100257, -5.15185931, -0.84524779, -0.13833759, -1.09100562, 1.57103419, 1.41202157, 0.12598293, 2.64029239, -0.56818011, -4.6894676, 7.59137159, -1.59024956, -1.57669903, 6.82762437, -3.7542649, -3.80044209, 8.08157562, 3.25762861, -3.90849487, 3.80041447, 1.64214482, -6.80626042, 3.98150394, 4.30759365, -4.72455267, -0.64352736, 4.73952781, -7.69206616, 0.75782733, 1.54942039, -7.5237861, -3.16294231, 0.43014108, -8.97593276, -0.40334704, -2.81573115, -5.86930852, -1.01413527, -0.69628825, -3.6966771, -2.27646648, -1.52738838, -0.20732305, 0.33528648], 'id': 123357064, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:23][C:10](=[O:11])[C:5]1([C:6]([C:7]([C:8]([C:9]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[S:2](=[O:3])(=[O:4])[C:1]([H:12])([H:13])[H:14]', 'molecular_formula': 'C7H12O3S', 'molecule_hash': 'd4dc71cc523c330f9be40483bfc729e6a582b057'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7H12O3S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'S', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-fr5s7 *** at Sat Sep 28 00:54:13 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1, 5-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 2 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12-23 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.109100470000 -3.549465110000 6.893273380000 12.000000000000 S -3.023371400000 -4.597601760000 3.840745120000 31.972071174400 O -5.055833060000 -2.997647030000 2.992140130000 15.994914619570 O -3.382245370000 -7.287915220000 3.946372910000 15.994914619570 C -0.358295330000 -3.964683870000 1.803957720000 12.000000000000 C 2.097440370000 -5.227272500000 2.758955280000 12.000000000000 C 3.349549940000 -6.243005690000 0.354469170000 12.000000000000 C 1.105455300000 -7.206819260000 -1.188544580000 12.000000000000 C -0.910025700000 -5.151859310000 -0.845247790000 12.000000000000 C -0.138337590000 -1.091005620000 1.571034190000 12.000000000000 O 1.412021570000 0.125982930000 2.640292390000 15.994914619570 H -0.568180110000 -4.689467600000 7.591371590000 1.007825032230 H -1.590249560000 -1.576699030000 6.827624370000 1.007825032230 H -3.754264900000 -3.800442090000 8.081575620000 1.007825032230 H 3.257628610000 -3.908494870000 3.800414470000 1.007825032230 H 1.642144820000 -6.806260420000 3.981503940000 1.007825032230 H 4.307593650000 -4.724552670000 -0.643527360000 1.007825032230 H 4.739527810000 -7.692066160000 0.757827330000 1.007825032230 H 1.549420390000 -7.523786100000 -3.162942310000 1.007825032230 H 0.430141080000 -8.975932760000 -0.403347040000 1.007825032230 H -2.815731150000 -5.869308520000 -1.014135270000 1.007825032230 H -0.696288250000 -3.696677100000 -2.276466480000 1.007825032230 H -1.527388380000 -0.207323050000 0.335286480000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02977 B = 0.01020 C = 0.00888 [cm^-1] Rotational constants: A = 892.58076 B = 305.70268 C = 266.31247 [MHz] Nuclear repulsion = 822.624463588820163 Charge = 0 Multiplicity = 1 Electrons = 94 Nalpha = 47 Nbeta = 47 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 234 Number of basis functions: 634 Number of Cartesian functions: 713 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1229349 Total Blocks = 8259 Max Points = 256 Max Functions = 561 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 5-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3-4, 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-23 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.116088 -1.878296 3.647763 2.118050 16.00 -1.599899 -2.432946 2.032435 2.219250 8.00 -2.675432 -1.586286 1.583372 1.925000 8.00 -1.789807 -3.856599 2.088331 1.925000 6.00 -0.189602 -2.098020 0.954613 2.118050 6.00 1.109918 -2.766153 1.459976 2.118050 6.00 1.772505 -3.303656 0.187577 2.118050 6.00 0.584982 -3.813685 -0.628951 2.118050 6.00 -0.481565 -2.726247 -0.447286 2.118050 6.00 -0.073205 -0.577335 0.831355 2.118050 8.00 0.747210 0.066667 1.397183 1.925000 1.00 -0.300668 -2.481559 4.017181 1.587300 1.00 -0.841524 -0.834353 3.613023 1.587300 1.00 -1.986671 -2.011107 4.276586 1.587300 1.00 1.723863 -2.068286 2.011093 1.587300 1.00 0.868986 -3.601718 2.106921 1.587300 1.00 2.279480 -2.500126 -0.340540 1.587300 1.00 2.508050 -4.070466 0.401025 1.587300 1.00 0.819918 -3.981416 -1.673757 1.587300 1.00 0.227621 -4.749859 -0.213442 1.587300 1.00 -1.490021 -3.105904 -0.536657 1.587300 1.00 -0.368460 -1.956197 -1.204654 1.587300 1.00 -0.808259 -0.109711 0.177426 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -2.109100 -3.549465 6.893273 4.002534 16.00 -3.023371 -4.597602 3.840745 4.193775 8.00 -5.055833 -2.997647 2.992140 3.637723 8.00 -3.382245 -7.287915 3.946373 3.637723 6.00 -0.358295 -3.964684 1.803958 4.002534 6.00 2.097440 -5.227272 2.758955 4.002534 6.00 3.349550 -6.243006 0.354469 4.002534 6.00 1.105455 -7.206819 -1.188545 4.002534 6.00 -0.910026 -5.151859 -0.845248 4.002534 6.00 -0.138338 -1.091006 1.571034 4.002534 8.00 1.412022 0.125983 2.640292 3.637723 1.00 -0.568180 -4.689468 7.591372 2.999562 1.00 -1.590250 -1.576699 6.827624 2.999562 1.00 -3.754265 -3.800442 8.081576 2.999562 1.00 3.257629 -3.908495 3.800414 2.999562 1.00 1.642145 -6.806260 3.981504 2.999562 1.00 4.307594 -4.724553 -0.643527 2.999562 1.00 4.739528 -7.692066 0.757827 2.999562 1.00 1.549420 -7.523786 -3.162942 2.999562 1.00 0.430141 -8.975933 -0.403347 2.999562 1.00 -2.815731 -5.869309 -1.014135 2.999562 1.00 -0.696288 -3.696677 -2.276466 2.999562 1.00 -1.527388 -0.207323 0.335286 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.136 GiB; user supplied 3.136 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3210 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 7.9113 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 360 Number of basis functions: 1100 Number of Cartesian functions: 1297 Spherical Harmonics?: true Max angular momentum: 4 Cached 9.1% of DFT collocation blocks in 1.356 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1436218782E-06. Reciprocal condition number of the overlap matrix is 5.6496612793E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 634 634 ------------------------- Total 634 634 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -897.43737866196261 -8.97437e+02 0.00000e+00 @DF-RKS iter 1: -896.52122558794247 9.16153e-01 2.17211e-03 ADIIS/DIIS @DF-RKS iter 2: -894.11744582152244 2.40378e+00 5.45383e-03 ADIIS/DIIS @DF-RKS iter 3: -896.94894480067126 -2.83150e+00 1.31883e-03 ADIIS/DIIS @DF-RKS iter 4: -894.22410087239723 2.72484e+00 8.23646e-03 ADIIS/DIIS @DF-RKS iter 5: -899.66813302051094 -5.44403e+00 9.04965e-03 ADIIS/DIIS @DF-RKS iter 6: -915.63440967110705 -1.59663e+01 1.04547e-02 ADIIS/DIIS @DF-RKS iter 7: -917.23125674370465 -1.59685e+00 9.95903e-03 ADIIS/DIIS @DF-RKS iter 8: -917.44432074857821 -2.13064e-01 1.00197e-02 ADIIS/DIIS @DF-RKS iter 9: -917.31807544458775 1.26245e-01 9.98878e-03 ADIIS/DIIS @DF-RKS iter 10: -917.32770927508170 -9.63383e-03 1.00044e-02 ADIIS/DIIS @DF-RKS iter 11: -917.55570029487194 -2.27991e-01 9.99440e-03 ADIIS/DIIS @DF-RKS iter 12: -921.89671657954921 -4.34102e+00 9.78269e-03 ADIIS/DIIS @DF-RKS iter 13: -924.09014824869348 -2.19343e+00 9.91263e-03 ADIIS/DIIS @DF-RKS iter 14: -962.45825135870291 -3.83681e+01 3.42462e-02 ADIIS/DIIS @DF-RKS iter 15: -1051.76143587756064 -8.93032e+01 7.80438e-02 ADIIS/DIIS @DF-RKS iter 16: -1115.99279300930743 -6.42314e+01 7.17475e-02 ADIIS/DIIS @DF-RKS iter 17: -1259.03946731305814 -1.43047e+02 8.81353e-02 ADIIS/DIIS @DF-RKS iter 18: -1294.76378157807994 -3.57243e+01 3.36963e-02 ADIIS/DIIS @DF-RKS iter 19: -1300.17472575180432 -5.41094e+00 4.43544e-02 ADIIS/DIIS @DF-RKS iter 20: -1334.33788709476948 -3.41632e+01 3.17683e-02 ADIIS/DIIS @DF-RKS iter 21: -1319.35235430845114 1.49855e+01 1.92969e-02 ADIIS/DIIS @DF-RKS iter 22: -1311.41805725396807 7.93430e+00 2.55809e-02 ADIIS/DIIS @DF-RKS iter 23: -1330.19517034220644 -1.87771e+01 2.42249e-02 ADIIS/DIIS @DF-RKS iter 24: -1354.54972527457448 -2.43546e+01 3.21195e-02 ADIIS/DIIS @DF-RKS iter 25: -1370.58536626918863 -1.60356e+01 1.63590e-02 ADIIS/DIIS @DF-RKS iter 26: -1374.32659120368635 -3.74122e+00 1.76817e-02 ADIIS/DIIS @DF-RKS iter 27: -1376.55489220338859 -2.22830e+00 1.57225e-02 ADIIS/DIIS @DF-RKS iter 28: -1385.01846873839690 -8.46358e+00 2.03513e-02 ADIIS/DIIS @DF-RKS iter 29: -1392.02956697720924 -7.01110e+00 2.11153e-02 ADIIS/DIIS @DF-RKS iter 30: -1398.46392992351730 -6.43436e+00 2.34417e-02 ADIIS/DIIS @DF-RKS iter 31: -1401.10731912443453 -2.64339e+00 2.21960e-02 ADIIS/DIIS @DF-RKS iter 32: -1409.17585257368160 -8.06853e+00 1.47640e-02 ADIIS/DIIS @DF-RKS iter 33: -1415.43155830069895 -6.25571e+00 1.91357e-02 ADIIS/DIIS @DF-RKS iter 34: -1420.56859386205633 -5.13704e+00 1.48442e-02 ADIIS/DIIS @DF-RKS iter 35: -1425.26599751474691 -4.69740e+00 1.01219e-02 ADIIS/DIIS @DF-RKS iter 36: -1429.88565499568949 -4.61966e+00 5.17966e-03 ADIIS/DIIS @DF-RKS iter 37: -1431.30039145781348 -1.41474e+00 2.50007e-03 ADIIS/DIIS @DF-RKS iter 38: -1432.12605046720023 -8.25659e-01 2.68513e-03 ADIIS/DIIS @DF-RKS iter 39: -1432.30523745779442 -1.79187e-01 2.17933e-03 ADIIS/DIIS @DF-RKS iter 40: -1432.57757517922346 -2.72338e-01 1.06431e-03 ADIIS/DIIS @DF-RKS iter 41: -1432.62373831624154 -4.61631e-02 3.88194e-04 ADIIS/DIIS @DF-RKS iter 42: -1432.63542157936877 -1.16833e-02 4.00863e-04 ADIIS/DIIS @DF-RKS iter 43: -1432.64338499090945 -7.96341e-03 2.62993e-04 ADIIS/DIIS @DF-RKS iter 44: -1432.65322355873263 -9.83857e-03 1.57117e-04 ADIIS/DIIS @DF-RKS iter 45: -1432.65688558806323 -3.66203e-03 6.13801e-05 DIIS @DF-RKS iter 46: -1432.65727901268178 -3.93425e-04 2.20297e-05 DIIS @DF-RKS iter 47: -1432.65731021534521 -3.12027e-05 1.21019e-05 DIIS @DF-RKS iter 48: -1432.65730786616405 2.34918e-06 6.03762e-06 DIIS @DF-RKS iter 49: -1432.65731450752742 -6.64136e-06 1.69143e-06 DIIS @DF-RKS iter 50: -1432.65731376787903 7.39648e-07 7.60024e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 94.0007458845 ; deviation = 7.459e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -184.420098 2A -98.154284 3A -72.350997 4A -55.986407 5A -47.056577 6A -30.914758 7A -28.514989 8A -28.183494 9A -27.226952 10A -25.756330 11A -23.649320 12A -21.984252 13A -20.394372 14A -19.867364 15A -18.688366 16A -18.606919 17A -18.262869 18A -17.544873 19A -17.363204 20A -17.283032 21A -17.013109 22A -15.908213 23A -15.892057 24A -15.238672 25A -14.989777 26A -14.951230 27A -14.910870 28A -14.576678 29A -14.256231 30A -14.197539 31A -13.905263 32A -13.078331 33A -12.307346 34A -12.281426 35A -11.773857 36A -11.393480 37A -11.104945 38A -10.783316 39A -10.634340 40A -10.401617 41A -10.281533 42A -10.154036 43A -10.025872 44A -9.973816 45A -9.819815 46A -9.721381 47A -9.594160 Virtual: 48A -9.518714 49A -9.325891 50A -9.317017 51A -9.265112 52A -9.169260 53A -9.069042 54A -8.961321 55A -8.847206 56A -8.683397 57A -8.663928 58A -8.565465 59A -8.474728 60A -8.420077 61A -8.347818 62A -8.280144 63A -8.237782 64A -8.159707 65A -8.110149 66A -8.077014 67A -8.022937 68A -7.946156 69A -7.909878 70A -7.891491 71A -7.831713 72A -7.774833 73A -7.718899 74A -7.681519 75A -7.596737 76A -7.559637 77A -7.488380 78A -7.456629 79A -7.426174 80A -7.379986 81A -7.378051 82A -7.311947 83A -7.293316 84A -7.265486 85A -7.201355 86A -7.154509 87A -7.131932 88A -7.093297 89A -7.075673 90A -7.006943 91A -6.950662 92A -6.869559 93A -6.866398 94A -6.833089 95A -6.767321 96A -6.708739 97A -6.693774 98A -6.641601 99A -6.594619 100A -6.571750 101A -6.495095 102A -6.470682 103A -6.460809 104A -6.402409 105A -6.345991 106A -6.340308 107A -6.276690 108A -6.221299 109A -6.205976 110A -6.174821 111A -6.144561 112A -6.137828 113A -6.065274 114A -6.051806 115A -6.009328 116A -5.978404 117A -5.911244 118A -5.826187 119A -5.807641 120A -5.804119 121A -5.747422 122A -5.705192 123A -5.681810 124A -5.670694 125A -5.616930 126A -5.577860 127A -5.548035 128A -5.498443 129A -5.468656 130A -5.441328 131A -5.426415 132A -5.389540 133A -5.355133 134A -5.319545 135A -5.318434 136A -5.274967 137A -5.263695 138A -5.176708 139A -5.169127 140A -5.130022 141A -5.109295 142A -5.104602 143A -5.071860 144A -5.029399 145A -4.981622 146A -4.962273 147A -4.924835 148A -4.882089 149A -4.861131 150A -4.814213 151A -4.786988 152A -4.765722 153A -4.743869 154A -4.696334 155A -4.681384 156A -4.677652 157A -4.613621 158A -4.600306 159A -4.578733 160A -4.525334 161A -4.499978 162A -4.471877 163A -4.454912 164A -4.420705 165A -4.390852 166A -4.380507 167A -4.350259 168A -4.319585 169A -4.280670 170A -4.252757 171A -4.226380 172A -4.218920 173A -4.181055 174A -4.156289 175A -4.135264 176A -4.102384 177A -4.090862 178A -4.026181 179A -4.023102 180A -4.003947 181A -3.962504 182A -3.943674 183A -3.929759 184A -3.903245 185A -3.871557 186A -3.850780 187A -3.816611 188A -3.808677 189A -3.783069 190A -3.750983 191A -3.721059 192A -3.709535 193A -3.667533 194A -3.659321 195A -3.619495 196A -3.598232 197A -3.573306 198A -3.566724 199A -3.552605 200A -3.537595 201A -3.511603 202A -3.464727 203A -3.443260 204A -3.439108 205A -3.423413 206A -3.401629 207A -3.395557 208A -3.347733 209A -3.332642 210A -3.314097 211A -3.298338 212A -3.273642 213A -3.266703 214A -3.248983 215A -3.203243 216A -3.183142 217A -3.139014 218A -3.127764 219A -3.115723 220A -3.093345 221A -3.075735 222A -3.037145 223A -3.017910 224A -2.996263 225A -2.968545 226A -2.937986 227A -2.934586 228A -2.904090 229A -2.892648 230A -2.877065 231A -2.834699 232A -2.801535 233A -2.793352 234A -2.778375 235A -2.747402 236A -2.732242 237A -2.729588 238A -2.674478 239A -2.661078 240A -2.658542 241A -2.627817 242A -2.604306 243A -2.595195 244A -2.569401 245A -2.533872 246A -2.513478 247A -2.500646 248A -2.490114 249A -2.444417 250A -2.441058 251A -2.408836 252A -2.396754 253A -2.372158 254A -2.362567 255A -2.354405 256A -2.317012 257A -2.297930 258A -2.273021 259A -2.268317 260A -2.244486 261A -2.230948 262A -2.214053 263A -2.187306 264A -2.165103 265A -2.158887 266A -2.123906 267A -2.107187 268A -2.086211 269A -2.070355 270A -2.062595 271A -2.030883 272A -2.015993 273A -2.003184 274A -1.984657 275A -1.966028 276A -1.958766 277A -1.936257 278A -1.910149 279A -1.906382 280A -1.878680 281A -1.870632 282A -1.848222 283A -1.839218 284A -1.796929 285A -1.775969 286A -1.769688 287A -1.742404 288A -1.722831 289A -1.704018 290A -1.697826 291A -1.686482 292A -1.655584 293A -1.652627 294A -1.629095 295A -1.616345 296A -1.607721 297A -1.578763 298A -1.570929 299A -1.540614 300A -1.512734 301A -1.506036 302A -1.486958 303A -1.478039 304A -1.449518 305A -1.444409 306A -1.439007 307A -1.409935 308A -1.387690 309A -1.370809 310A -1.364075 311A -1.362336 312A -1.318386 313A -1.307833 314A -1.293052 315A -1.288528 316A -1.266764 317A -1.255775 318A -1.231405 319A -1.222096 320A -1.212114 321A -1.192144 322A -1.182231 323A -1.163322 324A -1.151996 325A -1.123943 326A -1.111412 327A -1.098655 328A -1.078290 329A -1.077136 330A -1.065489 331A -1.062266 332A -1.029113 333A -1.001126 334A -0.995626 335A -0.982488 336A -0.968865 337A -0.928497 338A -0.924548 339A -0.911437 340A -0.899341 341A -0.892452 342A -0.874323 343A -0.865039 344A -0.852440 345A -0.832269 346A -0.815678 347A -0.801997 348A -0.778843 349A -0.769562 350A -0.761933 351A -0.741922 352A -0.740749 353A -0.715226 354A -0.707610 355A -0.699148 356A -0.684365 357A -0.669295 358A -0.658766 359A -0.641451 360A -0.632634 361A -0.617852 362A -0.603542 363A -0.586603 364A -0.576193 365A -0.553126 366A -0.545638 367A -0.524781 368A -0.507465 369A -0.502887 370A -0.489881 371A -0.467320 372A -0.463680 373A -0.457555 374A -0.449851 375A -0.437743 376A -0.412349 377A -0.405740 378A -0.384978 379A -0.371546 380A -0.345002 381A -0.330390 382A -0.319518 383A -0.304099 384A -0.298775 385A -0.282973 386A -0.270244 387A -0.257970 388A -0.242681 389A -0.229695 390A -0.210986 391A -0.197764 392A -0.182867 393A -0.180097 394A -0.160460 395A -0.142851 396A -0.134239 397A -0.120154 398A -0.113571 399A -0.086405 400A -0.083990 401A -0.068877 402A -0.064319 403A -0.055516 404A -0.043329 405A -0.023833 406A -0.012661 407A -0.002463 408A 0.018128 409A 0.031447 410A 0.044679 411A 0.056506 412A 0.069289 413A 0.078368 414A 0.110744 415A 0.124517 416A 0.138302 417A 0.147479 418A 0.164197 419A 0.172013 420A 0.187856 421A 0.195953 422A 0.202143 423A 0.240203 424A 0.250379 425A 0.262227 426A 0.282696 427A 0.288971 428A 0.310575 429A 0.324537 430A 0.336938 431A 0.350768 432A 0.352859 433A 0.369693 434A 0.380634 435A 0.411053 436A 0.417243 437A 0.429547 438A 0.452417 439A 0.469852 440A 0.483173 441A 0.505325 442A 0.524519 443A 0.529585 444A 0.551734 445A 0.571926 446A 0.582730 447A 0.599775 448A 0.601670 449A 0.612356 450A 0.630730 451A 0.649571 452A 0.657579 453A 0.668141 454A 0.698912 455A 0.716642 456A 0.717251 457A 0.746920 458A 0.763263 459A 0.772745 460A 0.786110 461A 0.792611 462A 0.828150 463A 0.852538 464A 0.871788 465A 0.875113 466A 0.898330 467A 0.915643 468A 0.958369 469A 0.980938 470A 0.985038 471A 0.991932 472A 1.010253 473A 1.023242 474A 1.048030 475A 1.083360 476A 1.090100 477A 1.118160 478A 1.141543 479A 1.152670 480A 1.165899 481A 1.203487 482A 1.222396 483A 1.232280 484A 1.253213 485A 1.280895 486A 1.308761 487A 1.319061 488A 1.354509 489A 1.365112 490A 1.394067 491A 1.404687 492A 1.418768 493A 1.470946 494A 1.492752 495A 1.513917 496A 1.529367 497A 1.550384 498A 1.599550 499A 1.617245 500A 1.630307 501A 1.634337 502A 1.651218 503A 1.670640 504A 1.684182 505A 1.691456 506A 1.739562 507A 1.747106 508A 1.767201 509A 1.802143 510A 1.839506 511A 1.870207 512A 1.900813 513A 1.917365 514A 1.931480 515A 1.947186 516A 1.985729 517A 2.024374 518A 2.050985 519A 2.066714 520A 2.083951 521A 2.114640 522A 2.146510 523A 2.183237 524A 2.194998 525A 2.226367 526A 2.234047 527A 2.274753 528A 2.295859 529A 2.311472 530A 2.369496 531A 2.380557 532A 2.400352 533A 2.424965 534A 2.451602 535A 2.465046 536A 2.502769 537A 2.538771 538A 2.554168 539A 2.617119 540A 2.636467 541A 2.662182 542A 2.665516 543A 2.701688 544A 2.724089 545A 2.732144 546A 2.770313 547A 2.780495 548A 2.803813 549A 2.841665 550A 2.859279 551A 2.931428 552A 2.947692 553A 2.975521 554A 2.993120 555A 3.089231 556A 3.116645 557A 3.157634 558A 3.189942 559A 3.246990 560A 3.275692 561A 3.279340 562A 3.326013 563A 3.357112 564A 3.373502 565A 3.398626 566A 3.486234 567A 3.559116 568A 3.608034 569A 3.609154 570A 3.674081 571A 3.715386 572A 3.756436 573A 3.810174 574A 3.857329 575A 3.912632 576A 3.950367 577A 4.037764 578A 4.122858 579A 4.240649 580A 4.280535 581A 4.350375 582A 4.419434 583A 4.516980 584A 4.525305 585A 4.654102 586A 4.725579 587A 4.786413 588A 4.909028 589A 4.983626 590A 5.130393 591A 5.175707 592A 5.264001 593A 5.447829 594A 5.479443 595A 5.583655 596A 5.637592 597A 5.745195 598A 5.814677 599A 6.037073 600A 6.334425 601A 6.573441 602A 6.707594 603A 7.094677 604A 7.171041 605A 7.551925 606A 7.715552 607A 7.754548 608A 8.102067 609A 8.554523 610A 9.237274 611A 9.693690 612A 11.423144 613A 13.173931 614A 13.461477 615A 14.063402 616A 14.330877 617A 15.198897 618A 15.553039 619A 15.702587 620A 16.046010 621A 16.903009 622A 17.044734 623A 18.188887 624A 18.263809 625A 18.441356 626A 18.993693 627A 19.640343 628A 20.048342 629A 20.244113 630A 23.523231 631A 25.647924 632A 35.475086 633A 35.813419 634A 38.294767 Final Occupation by Irrep: A DOCC [ 47 ] NA [ 47 ] NB [ 47 ] @DF-RKS Final Energy: -1432.65731376787903 => Energetics <= Nuclear Repulsion Energy = 822.6244635888201628 One-Electron Energy = -2434.2201788187667262 Two-Electron Energy = 991.1536760603860330 DFT Exchange-Correlation Energy = -64.2326016702627527 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 DD Solvation Energy = -747.9826729280557629 Total Energy = -1432.6573137678790317 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the PBE0 density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 168.5289160 -81.3879241 87.1409918 Dipole Y : 385.7912465 -408.9139413 -23.1226948 Dipole Z : -404.1049925 230.0449349 -174.0600576 Magnitude : 196.0232515 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1581.2663506 676.4048043 -904.8615463 Quadrupole XY : -821.5403563 328.3129025 -493.2274538 Quadrupole XZ : 847.8999500 -464.5259550 383.3739950 Quadrupole YY : -2564.6469971 2248.1966249 -316.4503722 Quadrupole YZ : 1668.0107685 -884.1049708 783.9057977 Quadrupole ZZ : -2637.4007425 1083.9608558 -1553.4398867 Traceless XX : 679.8383461 -659.7826240 20.0557221 Traceless YY : -303.5423004 912.0091966 608.4668962 Traceless ZZ : -376.2960457 -252.2265725 -628.5226183 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 7.02359 7.02359 0.00000 -8.04718 2 S 22.98856 22.98856 0.00000 -29.97712 3 O 3.51906 3.51906 0.00000 0.96188 4 O 0.59622 0.59622 0.00000 6.80755 5 C 7.86982 7.86982 0.00000 -9.73965 6 C 8.73102 8.73102 0.00000 -11.46204 7 C -0.62359 -0.62359 0.00000 7.24718 8 C -2.21206 -2.21206 0.00000 10.42411 9 C 0.94273 0.94273 0.00000 4.11455 10 C 6.09632 6.09632 0.00000 -6.19263 11 O 3.16572 3.16572 0.00000 1.66856 12 H 2.04913 2.04913 0.00000 -3.09827 13 H -1.67133 -1.67133 0.00000 4.34266 14 H -4.75412 -4.75412 0.00000 10.50824 15 H 0.06948 0.06948 0.00000 0.86104 16 H -7.06059 -7.06059 0.00000 15.12119 17 H 0.21046 0.21046 0.00000 0.57909 18 H 0.20189 0.20189 0.00000 0.59622 19 H 0.23213 0.23213 0.00000 0.53574 20 H -0.26573 -0.26573 0.00000 1.53146 21 H -0.40849 -0.40849 0.00000 1.81697 22 H 0.32857 0.32857 0.00000 0.34286 23 H -0.02880 -0.02880 0.00000 1.05760 Total alpha = 47.00000, Total beta = 47.00000, Total charge = -0.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 5.07382 5.07382 0.00000 -4.14763 2 S 11.90176 11.90176 0.00000 -7.80353 3 O 2.97026 2.97026 0.00000 2.05949 4 O 2.60529 2.60529 0.00000 2.78943 5 C 2.49812 2.49812 0.00000 1.00377 6 C 3.16375 3.16375 0.00000 -0.32750 7 C 1.40924 1.40924 0.00000 3.18151 8 C 1.16530 1.16530 0.00000 3.66941 9 C 1.57783 1.57783 0.00000 2.84434 10 C 3.05166 3.05166 0.00000 -0.10331 11 O 3.61866 3.61866 0.00000 0.76268 12 H 1.42395 1.42395 0.00000 -1.84790 13 H 1.24488 1.24488 0.00000 -1.48976 14 H 2.73698 2.73698 0.00000 -4.47397 15 H 1.04693 1.04693 0.00000 -1.09385 16 H 0.73857 0.73857 0.00000 -0.47715 17 H 0.05764 0.05764 0.00000 0.88472 18 H 0.09001 0.09001 0.00000 0.81998 19 H 0.02147 0.02147 0.00000 0.95706 20 H 0.05608 0.05608 0.00000 0.88784 21 H 0.26776 0.26776 0.00000 0.46448 22 H 0.09281 0.09281 0.00000 0.81438 23 H 0.18724 0.18724 0.00000 0.62551 Total alpha = 47.00000, Total beta = 47.00000, Total charge = -0.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 94.00273 (94.00000) Difference: 0.00273 WARNING: The number of electrons calculated using the grid (94.00273) differs from the number of electrons in the molecule by more than 0.001. Try increasing the number of radial or spherical points (mbis_radial_points and mbis_spherical_points options). Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 0.00012501 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138467479} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 28 September 2024 12:54AM Process ID: 434 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-5cqz8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467494', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 9, 1.0], [0, 10, 1.0], [0, 11, 1.0], [1, 2, 1.0], [1, 12, 1.0], [1, 13, 1.0], [2, 3, 1.0], [2, 7, 1.0], [2, 14, 1.0], [3, 4, 1.0], [3, 15, 1.0], [3, 16, 1.0], [4, 5, 1.0], [4, 8, 1.0], [4, 17, 1.0], [5, 6, 1.0], [5, 18, 1.0], [5, 19, 1.0], [6, 7, 1.0], [6, 20, 1.0], [6, 21, 1.0], [8, 22, 1.0], [8, 23, 1.0], [8, 24, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:19][C:6]1([C:7]([O:8][C:3]([C:4]([C:5]1([H:18])[C:9]([H:23])([H:24])[H:25])([H:16])[H:17])([H:15])[C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[H:12])([H:21])[H:22])[H:20]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.19475326, 2.64409456, -2.52095561, 4.99663923, 0.50429562, -0.9978741, 2.25347605, 1.00253657, -0.28499149, 1.1273258, -1.07483944, 1.37572148, -1.69201948, -0.62478141, 1.87548781, -3.04158203, -0.18639043, -0.64925528, -1.68712763, 1.83404959, -2.18883531, 0.86405457, 1.22751456, -2.54014704, -2.88077165, -2.7808908, 3.38345385, 8.14753472, 2.20895241, -2.97567122, 5.18202361, 2.94959687, -4.27250528, 6.17860196, 4.40418087, -1.46285585, 5.07630727, -1.24338921, -2.07246434, 6.06876537, 0.19601678, 0.72813037, 2.14377363, 2.79460081, 0.73564969, 1.37463433, -2.88207222, 0.42555555, 2.1562, -1.17374849, 3.15160215, -1.8654774, 1.10143324, 2.98740585, -3.06657558, -1.93568276, -1.72845494, -4.99581413, 0.36954786, -0.33958689, -2.50274949, 2.01214836, -4.05604071, -1.84775234, 3.66430557, -1.25473119, -4.8651775, -2.41591837, 3.76096541, -1.93528064, -3.03370088, 5.18773641, -2.75418, -4.55425874, 2.35577037], 'id': 123357066, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:19][C:6]1([C:7]([O:8][C:3]([C:4]([C:5]1([H:18])[C:9]([H:23])([H:24])[H:25])([H:16])[H:17])([H:15])[C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[H:12])([H:21])[H:22])[H:20]', 'molecular_formula': 'C8H16O', 'molecule_hash': '6709f218329c4acc6eb5699b01a2f86b5a32d2b9'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C8H16O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-5cqz8 *** at Sat Sep 28 00:54:28 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-7, 9 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-25 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 6.194753260000 2.644094560000 -2.520955610000 12.000000000000 C 4.996639230000 0.504295620000 -0.997874100000 12.000000000000 C 2.253476050000 1.002536570000 -0.284991490000 12.000000000000 C 1.127325800000 -1.074839440000 1.375721480000 12.000000000000 C -1.692019480000 -0.624781410000 1.875487810000 12.000000000000 C -3.041582030000 -0.186390430000 -0.649255280000 12.000000000000 C -1.687127630000 1.834049590000 -2.188835310000 12.000000000000 O 0.864054570000 1.227514560000 -2.540147040000 15.994914619570 C -2.880771650000 -2.780890800000 3.383453850000 12.000000000000 H 8.147534720000 2.208952410000 -2.975671220000 1.007825032230 H 5.182023610000 2.949596870000 -4.272505280000 1.007825032230 H 6.178601960000 4.404180870000 -1.462855850000 1.007825032230 H 5.076307270000 -1.243389210000 -2.072464340000 1.007825032230 H 6.068765370000 0.196016780000 0.728130370000 1.007825032230 H 2.143773630000 2.794600810000 0.735649690000 1.007825032230 H 1.374634330000 -2.882072220000 0.425555550000 1.007825032230 H 2.156200000000 -1.173748490000 3.151602150000 1.007825032230 H -1.865477400000 1.101433240000 2.987405850000 1.007825032230 H -3.066575580000 -1.935682760000 -1.728454940000 1.007825032230 H -4.995814130000 0.369547860000 -0.339586890000 1.007825032230 H -2.502749490000 2.012148360000 -4.056040710000 1.007825032230 H -1.847752340000 3.664305570000 -1.254731190000 1.007825032230 H -4.865177500000 -2.415918370000 3.760965410000 1.007825032230 H -1.935280640000 -3.033700880000 5.187736410000 1.007825032230 H -2.754180000000 -4.554258740000 2.355770370000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.10421 B = 0.03211 C = 0.02602 [cm^-1] Rotational constants: A = 3124.02945 B = 962.53415 C = 779.92463 [MHz] Nuclear repulsion = 497.359062550681472 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 230 Number of basis functions: 608 Number of Cartesian functions: 678 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1340831 Total Blocks = 8949 Max Points = 256 Max Functions = 536 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7, 9 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 3.278122 1.399195 -1.334032 2.118050 6.00 2.644108 0.266862 -0.528052 2.118050 6.00 1.192488 0.530520 -0.150811 2.118050 6.00 0.596555 -0.568781 0.728000 2.118050 6.00 -0.895378 -0.330620 0.992465 2.118050 6.00 -1.609536 -0.098634 -0.343571 2.118050 6.00 -0.892789 0.970537 -1.158282 2.118050 8.00 0.457238 0.649573 -1.344188 1.925000 6.00 -1.524439 -1.471584 1.790447 2.118050 1. --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-29 12:04 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 664 0 0 345 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 12:30AM Process ID: 898 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-82dnb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138468228', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 1.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 1.0], [1, 14, 1.0], [1, 15, 1.0], [2, 3, 1.0], [3, 4, 1.0], [3, 7, 1.0], [3, 16, 1.0], [4, 5, 1.0], [4, 17, 1.0], [4, 18, 1.0], [5, 6, 1.0], [5, 19, 1.0], [6, 20, 1.0], [7, 8, 1.0], [8, 9, 1.0], [8, 21, 1.0], [8, 22, 1.0], [9, 10, 2.0], [9, 11, 1.0], [11, 23, 1.0], [11, 24, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][C:1]1([C:2]([O:3][C:4]([C:5]([C:6]1([H:20])[O:7][H:21])([H:18])[H:19])([H:17])[S:8][C:9]([H:22])([H:23])[C:10](=[O:11])[N:12]([H:24])[H:25])([H:15])[H:16])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.49970585, -1.69345458, -2.14058344, 0.13244318, 0.38948507, -3.33501273, 1.53582194, 1.73188352, -1.50820539, 0.16244262, 2.26607586, 0.68891026, -0.36176167, -0.17492143, 2.17948588, -0.37384568, -2.458323, 0.38768145, -1.82185568, -4.46037415, 1.35319329, 1.90004176, 4.45702058, 2.64356658, 2.02020185, 7.0933761, 0.4680972, 3.51696687, 9.27513869, 1.58139622, 4.17353398, 9.35715156, 3.74034293, 3.9694852, 11.18220452, -0.0754764, -1.61038093, -3.31831923, -3.38228202, -3.42273757, -1.04868673, -1.8265042, 1.52454473, -0.41095153, -4.59896896, -1.02806412, 1.69661833, -4.41603594, -1.61521567, 3.14632768, 0.15558337, 1.04644975, -0.44693067, 3.64760499, -2.19178062, -0.04289601, 3.09286468, 1.55926517, -3.08201302, 0.08395429, -1.0906661, -5.05253801, 2.87678849, 2.86828432, 6.47772828, -1.2875778, 0.12673921, 7.76340173, 0.05301485, 5.09298421, 12.57567025, 0.5046325, 3.75383767, 10.95230867, -1.92615162], 'id': 123357647, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][C:1]1([C:2]([O:3][C:4]([C:5]([C:6]1([H:20])[O:7][H:21])([H:18])[H:19])([H:17])[S:8][C:9]([H:22])([H:23])[C:10](=[O:11])[N:12]([H:24])[H:25])([H:15])[H:16])[H:14]', 'molecular_formula': 'C7H13NO3S', 'molecule_hash': '3a54ccb01c40bc6fa21b5894007d9afd743788d8'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7H13NO3S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'O', 'C', 'C', 'C', 'O', 'S', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-82dnb *** at Sun Sep 29 00:30:02 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-2, 4-6, 9-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3, 7, 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-25 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.499705850000 -1.693454580000 -2.140583440000 12.000000000000 C 0.132443180000 0.389485070000 -3.335012730000 12.000000000000 O 1.535821940000 1.731883520000 -1.508205390000 15.994914619570 C 0.162442620000 2.266075860000 0.688910260000 12.000000000000 C -0.361761670000 -0.174921430000 2.179485880000 12.000000000000 C -0.373845680000 -2.458323000000 0.387681450000 12.000000000000 O -1.821855680000 -4.460374150000 1.353193290000 15.994914619570 S 1.900041760000 4.457020580000 2.643566580000 31.972071174400 C 2.020201850000 7.093376100000 0.468097200000 12.000000000000 C 3.516966870000 9.275138690000 1.581396220000 12.000000000000 O 4.173533980000 9.357151560000 3.740342930000 15.994914619570 N 3.969485200000 11.182204520000 -0.075476400000 14.003074004430 H -1.610380930000 -3.318319230000 -3.382282020000 1.007825032230 H -3.422737570000 -1.048686730000 -1.826504200000 1.007825032230 H 1.524544730000 -0.410951530000 -4.598968960000 1.007825032230 H -1.028064120000 1.696618330000 -4.416035940000 1.007825032230 H -1.615215670000 3.146327680000 0.155583370000 1.007825032230 H 1.046449750000 -0.446930670000 3.647604990000 1.007825032230 H -2.191780620000 -0.042896010000 3.092864680000 1.007825032230 H 1.559265170000 -3.082013020000 0.083954290000 1.007825032230 H -1.090666100000 -5.052538010000 2.876788490000 1.007825032230 H 2.868284320000 6.477728280000 -1.287577800000 1.007825032230 H 0.126739210000 7.763401730000 0.053014850000 1.007825032230 H 5.092984210000 12.575670250000 0.504632500000 1.007825032230 H 3.753837670000 10.952308670000 -1.926151620000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.07589 B = 0.00793 C = 0.00732 [cm^-1] Rotational constants: A = 2275.14902 B = 237.70584 C = 219.30084 [MHz] Nuclear repulsion = 842.140793589009945 Charge = 0 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 254 Number of basis functions: 688 Number of Cartesian functions: 774 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1345441 Total Blocks = 9103 Max Points = 256 Max Functions = 541 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4-6, 9-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3, 7, 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.793610 -0.896138 -1.132748 2.118050 6.00 0.070086 0.206107 -1.764813 2.118050 8.00 0.812722 0.916473 -0.798108 1.925000 6.00 0.085961 1.199156 0.364556 2.118050 6.00 -0.191436 -0.092564 1.153334 2.118050 6.00 -0.197831 -1.300889 0.205152 2.118050 8.00 -0.964085 -2.360328 0.716079 1.925000 16.00 1.005459 2.358554 1.398915 2.219250 6.00 1.069045 3.753653 0.247706 2.118050 6.00 1.861099 4.908192 0.836839 2.118050 8.00 2.208539 4.951591 1.979304 1.925000 7.00 2.100561 5.917368 -0.039940 2.013000 1.00 -0.852177 -1.755979 -1.789827 1.587300 1.00 -1.811235 -0.554941 -0.966544 1.587300 1.00 0.806754 -0.217466 -2.433670 1.587300 1.00 -0.544028 0.897812 -2.336866 1.587300 1.00 -0.854735 1.664965 0.082331 1.587300 1.00 0.553757 -0.236506 1.930229 1.587300 1.00 -1.159840 -0.022700 1.636674 1.587300 1.00 0.825128 -1.630931 0.044427 1.587300 1.00 -0.577156 -2.673688 1.522331 1.587300 1.00 1.517831 3.427866 -0.681357 1.587300 1.00 0.067068 4.108215 0.028054 1.587300 1.00 2.695091 6.654758 0.267040 1.587300 1.00 1.986445 5.795712 -1.019276 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.499706 -1.693455 -2.140583 4.002534 6.00 0.132443 0.389485 -3.335013 4.002534 8.00 1.535822 1.731884 -1.508205 3.637723 6.00 0.162443 2.266076 0.688910 4.002534 6.00 -0.361762 -0.174921 2.179486 4.002534 6.00 -0.373846 -2.458323 0.387681 4.002534 8.00 -1.821856 -4.460374 1.353193 3.637723 16.00 1.900042 4.457021 2.643567 4.193775 6.00 2.020202 7.093376 0.468097 4.002534 6.00 3.516967 9.275139 1.581396 4.002534 8.00 4.173534 9.357152 3.740343 3.637723 7.00 3.969485 11.182205 -0.075476 3.804019 1.00 -1.610381 -3.318319 -3.382282 2.999562 1.00 -3.422738 -1.048687 -1.826504 2.999562 1.00 1.524545 -0.410952 -4.598969 2.999562 1.00 -1.028064 1.696618 -4.416036 2.999562 1.00 -1.615216 3.146328 0.155583 2.999562 1.00 1.046450 -0.446931 3.647605 2.999562 1.00 -2.191781 -0.042896 3.092865 2.999562 1.00 1.559265 -3.082013 0.083954 2.999562 1.00 -1.090666 -5.052538 2.876788 2.999562 1.00 2.868284 6.477728 -1.287578 2.999562 1.00 0.126739 7.763402 0.053015 2.999562 1.00 5.092984 12.575670 0.504633 2.999562 1.00 3.753838 10.952309 -1.926152 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.603 GiB; user supplied 3.603 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3689 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.3595 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 391 Number of basis functions: 1195 Number of Cartesian functions: 1410 Spherical Harmonics?: true Max angular momentum: 4 Cached 5.6% of DFT collocation blocks in 0.854 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2753346003E-06. Reciprocal condition number of the overlap matrix is 6.7290160307E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 688 688 ------------------------- Total 688 688 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -952.29262376065185 -9.52293e+02 0.00000e+00 @DF-RKS iter 1: -951.88493053089576 4.07693e-01 1.97018e-03 ADIIS/DIIS @DF-RKS iter 2: -948.60222567450251 3.28270e+00 1.52348e-02 ADIIS/DIIS @DF-RKS iter 3: -985.64260481378028 -3.70404e+01 2.86936e-02 ADIIS/DIIS @DF-RKS iter 4: -1140.23774623714166 -1.54595e+02 3.50667e-02 ADIIS/DIIS @DF-RKS iter 5: -1258.24190496219580 -1.18004e+02 3.59329e-02 ADIIS/DIIS @DF-RKS iter 6: -1360.33759978320904 -1.02096e+02 5.28349e-02 ADIIS/DIIS @DF-RKS iter 7: -1425.58272640320547 -6.52451e+01 2.05136e-02 ADIIS/DIIS @DF-RKS iter 8: -1403.41452856987462 2.21682e+01 2.70610e-02 ADIIS/DIIS @DF-RKS iter 9: -1432.89852457685538 -2.94840e+01 2.23449e-02 ADIIS/DIIS @DF-RKS iter 10: -1431.49540098990724 1.40312e+00 2.16493e-02 ADIIS/DIIS @DF-RKS iter 11: -1429.43809161536865 2.05731e+00 2.22028e-02 ADIIS/DIIS @DF-RKS iter 12: -1462.40576620098113 -3.29677e+01 1.16628e-02 ADIIS/DIIS @DF-RKS iter 13: -1474.08774779211217 -1.16820e+01 7.03835e-03 ADIIS/DIIS @DF-RKS iter 14: -1476.17202640633695 -2.08428e+00 2.88174e-03 ADIIS/DIIS @DF-RKS iter 15: -1477.34203591394567 -1.17001e+00 2.37015e-03 ADIIS/DIIS @DF-RKS iter 16: -1477.82376852297307 -4.81733e-01 1.25301e-03 ADIIS/DIIS @DF-RKS iter 17: -1477.90458781941970 -8.08193e-02 6.82216e-04 ADIIS/DIIS @DF-RKS iter 18: -1477.90825177978559 -3.66396e-03 6.22376e-04 ADIIS/DIIS @DF-RKS iter 19: -1477.98826052880213 -8.00087e-02 1.38359e-04 ADIIS/DIIS @DF-RKS iter 20: -1477.98929574155045 -1.03521e-03 5.89346e-05 DIIS @DF-RKS iter 21: -1477.98988968882122 -5.93947e-04 1.70625e-05 DIIS @DF-RKS iter 22: -1477.98991195892950 -2.22701e-05 7.73950e-06 DIIS @DF-RKS iter 23: -1477.98991637366271 -4.41473e-06 3.40832e-06 DIIS @DF-RKS iter 24: -1477.98992331662907 -6.94297e-06 7.68824e-07 DIIS @DF-RKS iter 25: -1477.98991525931046 8.05732e-06 1.96358e-07 DIIS @DF-RKS iter 26: -1477.98991876687319 -3.50756e-06 1.19494e-07 DIIS @DF-RKS iter 27: -1477.98991437907398 4.38780e-06 2.84364e-08 DIIS @DF-RKS iter 28: -1477.98991831284138 -3.93377e-06 9.48332e-09 DIIS @DF-RKS iter 29: -1477.98991634515232 1.96769e-06 5.84845e-09 DIIS @DF-RKS iter 30: -1477.98991515414309 1.19101e-06 5.10960e-09 DIIS @DF-RKS iter 31: -1477.98991640643521 -1.25229e-06 5.54507e-09 DIIS @DF-RKS iter 32: -1477.98991662664139 -2.20206e-07 5.74629e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 102.0012965009 ; deviation = 1.297e-03 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -99.022587 2A -92.832890 3A -62.700960 4A -37.316780 5A -34.795463 6A -24.985936 7A -24.765416 8A -24.254181 9A -22.537636 10A -20.486444 11A -20.330990 12A -18.558110 13A -18.149852 14A -16.949881 15A -16.170261 16A -15.642447 17A -14.769782 18A -13.976883 19A -13.598260 20A -13.479546 21A -13.184934 22A -12.975083 23A -12.864485 24A -12.134047 25A -12.066277 26A -11.680180 27A -11.174132 28A -10.494985 29A -10.162214 30A -9.831437 31A -9.640757 32A -9.564124 33A -9.522137 34A -9.305135 35A -9.297184 36A -8.879609 37A -8.813842 38A -8.736179 39A -8.252311 40A -8.163073 41A -7.987784 42A -7.511109 43A -7.293654 44A -7.223112 45A -7.001135 46A -6.747883 47A -6.556757 48A -6.389425 49A -6.348352 50A -6.086607 51A -5.522178 Virtual: 52A -5.459431 53A -5.390517 54A -5.182493 55A -4.869245 56A -4.757385 57A -4.528617 58A -4.481950 59A -4.351653 60A -4.326188 61A -4.146422 62A -4.113908 63A -4.021102 64A -3.914364 65A -3.863597 66A -3.780663 67A -3.744887 68A -3.689815 69A -3.607655 70A -3.538590 71A -3.525622 72A -3.501221 73A -3.355470 74A -3.325004 75A -3.193729 76A -3.159564 77A -3.106291 78A -3.088515 79A -3.001853 80A -2.995998 81A -2.951755 82A -2.942274 83A -2.895826 84A -2.861595 85A -2.738984 86A -2.703518 87A -2.639622 88A -2.614117 89A -2.579240 90A -2.542968 91A -2.508887 92A -2.451381 93A -2.415396 94A -2.409129 95A -2.291635 96A -2.278773 97A -2.237179 98A -2.205325 99A -2.190065 100A -2.133712 101A -2.075250 102A -2.056511 103A -2.006473 104A -1.959355 105A -1.945885 106A -1.929731 107A -1.894995 108A -1.871308 109A -1.851685 110A -1.841132 111A -1.800650 112A -1.779143 113A -1.743350 114A -1.704202 115A -1.697136 116A -1.660179 117A -1.632384 118A -1.627301 119A -1.615908 120A -1.555913 121A -1.524824 122A -1.471298 123A -1.444803 124A -1.429376 125A -1.373997 126A -1.338942 127A -1.326604 128A -1.286739 129A -1.272418 130A -1.223906 131A -1.211828 132A -1.203132 133A -1.192836 134A -1.144987 135A -1.131858 136A -1.117971 137A -1.107949 138A -1.063630 139A -1.026066 140A -0.994784 141A -0.970213 142A -0.931165 143A -0.890132 144A -0.842534 145A -0.833721 146A -0.811414 147A -0.800757 148A -0.772900 149A -0.744477 150A -0.730946 151A -0.708029 152A -0.674929 153A -0.671915 154A -0.624005 155A -0.610682 156A -0.576469 157A -0.556023 158A -0.535851 159A -0.503177 160A -0.500713 161A -0.473296 162A -0.470861 163A -0.433054 164A -0.421866 165A -0.391923 166A -0.370361 167A -0.359969 168A -0.320993 169A -0.304590 170A -0.290577 171A -0.276610 172A -0.258529 173A -0.252191 174A -0.235280 175A -0.224798 176A -0.216186 177A -0.169937 178A -0.161381 179A -0.141858 180A -0.122852 181A -0.107953 182A -0.082598 183A -0.072269 184A -0.055513 185A -0.038008 186A -0.009529 187A -0.005089 188A 0.012620 189A 0.018665 190A 0.049097 191A 0.058773 192A 0.063835 193A 0.090274 194A 0.102735 195A 0.114085 196A 0.130133 197A 0.147622 198A 0.165810 199A 0.180233 200A 0.194000 201A 0.209550 202A 0.230626 203A 0.253099 204A 0.264063 205A 0.265891 206A 0.288564 207A 0.294468 208A 0.300431 209A 0.312617 210A 0.336593 211A 0.352414 212A 0.366212 213A 0.393408 214A 0.398975 215A 0.406150 216A 0.420774 217A 0.440077 218A 0.465938 219A 0.474766 220A 0.505313 221A 0.529909 222A 0.536434 223A 0.544566 224A 0.567548 225A 0.587254 226A 0.607688 227A 0.616042 228A 0.621403 229A 0.626594 230A 0.671814 231A 0.691988 232A 0.699770 233A 0.711793 234A 0.736480 235A 0.748548 236A 0.756968 237A 0.790997 238A 0.798589 239A 0.812363 240A 0.832241 241A 0.834869 242A 0.869949 243A 0.899536 244A 0.923299 245A 0.936947 246A 0.958422 247A 0.968123 248A 0.996360 249A 1.010024 250A 1.017242 251A 1.038179 252A 1.055728 253A 1.079341 254A 1.088658 255A 1.118971 256A 1.141267 257A 1.162154 258A 1.167622 259A 1.191210 260A 1.200676 261A 1.207466 262A 1.235253 263A 1.245138 264A 1.266101 265A 1.275363 266A 1.299108 267A 1.316261 268A 1.340812 269A 1.360182 270A 1.370652 271A 1.389132 272A 1.412740 273A 1.424135 274A 1.436268 275A 1.446965 276A 1.470803 277A 1.493184 278A 1.510476 279A 1.522280 280A 1.529403 281A 1.545340 282A 1.557798 283A 1.578990 284A 1.604160 285A 1.618737 286A 1.639544 287A 1.650412 288A 1.657077 289A 1.673913 290A 1.694472 291A 1.707665 292A 1.728554 293A 1.735160 294A 1.755748 295A 1.767213 296A 1.781402 297A 1.806971 298A 1.832947 299A 1.850443 300A 1.870743 301A 1.887192 302A 1.898735 303A 1.910152 304A 1.931697 305A 1.960947 306A 1.966727 307A 1.976731 308A 1.995017 309A 2.008780 310A 2.024237 311A 2.053149 312A 2.065073 313A 2.072335 314A 2.082710 315A 2.103258 316A 2.120625 317A 2.135789 318A 2.148361 319A 2.168863 320A 2.178536 321A 2.206306 322A 2.209486 323A 2.215563 324A 2.226832 325A 2.241731 326A 2.253313 327A 2.291773 328A 2.303142 329A 2.309654 330A 2.318726 331A 2.346681 332A 2.359859 333A 2.363950 334A 2.383735 335A 2.398182 336A 2.424439 337A 2.450811 338A 2.454955 339A 2.460361 340A 2.483208 341A 2.495491 342A 2.530737 343A 2.540188 344A 2.548108 345A 2.564441 346A 2.586441 347A 2.598123 348A 2.603552 349A 2.630995 350A 2.648168 351A 2.681020 352A 2.697821 353A 2.701421 354A 2.717266 355A 2.730126 356A 2.741983 357A 2.770322 358A 2.782483 359A 2.796954 360A 2.801590 361A 2.845173 362A 2.879528 363A 2.890725 364A 2.901296 365A 2.915714 366A 2.941805 367A 2.950043 368A 2.965826 369A 2.982213 370A 2.992298 371A 2.999109 372A 3.033224 373A 3.050155 374A 3.056435 375A 3.061284 376A 3.097719 377A 3.107673 378A 3.112575 379A 3.157902 380A 3.169415 381A 3.187895 382A 3.204997 383A 3.222073 384A 3.224132 385A 3.265337 386A 3.300065 387A 3.308024 388A 3.326765 389A 3.357657 390A 3.363967 391A 3.372194 392A 3.387181 393A 3.411782 394A 3.455251 395A 3.465972 396A 3.477691 397A 3.508814 398A 3.523769 399A 3.531921 400A 3.549368 401A 3.560502 402A 3.603377 403A 3.631797 404A 3.638056 405A 3.647817 406A 3.675344 407A 3.687805 408A 3.699269 409A 3.721643 410A 3.736599 411A 3.767874 412A 3.774104 413A 3.804136 414A 3.808150 415A 3.830881 416A 3.839827 417A 3.870302 418A 3.887108 419A 3.891605 420A 3.920668 421A 3.923502 422A 3.941552 423A 3.971981 424A 3.993310 425A 4.009916 426A 4.040333 427A 4.046387 428A 4.059276 429A 4.068217 430A 4.093421 431A 4.118320 432A 4.145342 433A 4.159939 434A 4.170489 435A 4.193963 436A 4.213294 437A 4.261458 438A 4.280292 439A 4.283743 440A 4.288760 441A 4.316220 442A 4.357078 443A 4.383317 444A 4.398584 445A 4.444382 446A 4.477145 447A 4.481008 448A 4.496501 449A 4.516772 450A 4.533636 451A 4.548606 452A 4.565097 453A 4.583373 454A 4.592778 455A 4.619169 456A 4.635901 457A 4.648264 458A 4.654660 459A 4.672508 460A 4.708382 461A 4.718564 462A 4.723107 463A 4.760060 464A 4.760790 465A 4.780554 466A 4.822130 467A 4.826755 468A 4.847337 469A 4.868523 470A 4.899090 471A 4.912429 472A 4.951836 473A 4.963523 474A 4.990049 475A 5.015182 476A 5.041684 477A 5.057920 478A 5.085287 479A 5.096923 480A 5.114251 481A 5.141861 482A 5.160065 483A 5.179986 484A 5.201817 485A 5.228407 486A 5.250244 487A 5.257786 488A 5.273994 489A 5.299565 490A 5.305672 491A 5.351660 492A 5.356619 493A 5.396597 494A 5.412929 495A 5.447968 496A 5.459557 497A 5.486204 498A 5.515612 499A 5.529395 500A 5.551931 501A 5.565676 502A 5.579560 503A 5.607738 504A 5.646562 505A 5.652552 506A 5.667279 507A 5.683768 508A 5.721531 509A 5.747580 510A 5.764385 511A 5.768606 512A 5.785175 513A 5.812060 514A 5.848651 515A 5.855517 516A 5.886110 517A 5.899648 518A 5.905017 519A 5.932639 520A 5.959812 521A 5.975260 522A 5.997218 523A 6.015972 524A 6.024958 525A 6.057697 526A 6.089767 527A 6.130310 528A 6.135658 529A 6.160228 530A 6.178281 531A 6.195111 532A 6.229783 533A 6.237895 534A 6.276779 535A 6.305669 536A 6.315851 537A 6.325262 538A 6.346221 539A 6.372574 540A 6.397745 541A 6.406436 542A 6.422234 543A 6.459664 544A 6.477081 545A 6.509539 546A 6.525510 547A 6.553569 548A 6.565522 549A 6.601878 550A 6.614405 551A 6.631397 552A 6.679622 553A 6.685939 554A 6.696441 555A 6.724178 556A 6.783233 557A 6.794084 558A 6.835931 559A 6.852353 560A 6.872551 561A 6.911605 562A 6.941799 563A 6.957156 564A 6.986291 565A 7.027055 566A 7.066695 567A 7.074466 568A 7.082154 569A 7.098371 570A 7.118810 571A 7.141688 572A 7.152430 573A 7.190463 574A 7.210916 575A 7.228993 576A 7.275071 577A 7.289275 578A 7.324085 579A 7.350052 580A 7.361322 581A 7.382482 582A 7.410375 583A 7.462578 584A 7.480937 585A 7.511651 586A 7.563580 587A 7.605030 588A 7.607724 589A 7.625032 590A 7.663598 591A 7.741144 592A 7.769621 593A 7.815318 594A 7.854285 595A 7.869828 596A 7.886399 597A 7.931886 598A 7.938848 599A 8.049073 600A 8.083137 601A 8.103051 602A 8.124330 603A 8.225744 604A 8.244721 605A 8.324058 606A 8.327726 607A 8.423216 608A 8.486407 609A 8.501606 610A 8.544552 611A 8.616058 612A 8.685068 613A 8.729697 614A 8.771481 615A 8.829655 616A 8.849479 617A 8.910885 618A 8.944064 619A 8.971122 620A 9.014324 621A 9.100243 622A 9.140577 623A 9.199040 624A 9.241272 625A 9.291141 626A 9.330230 627A 9.413593 628A 9.461106 629A 9.574654 630A 9.632849 631A 9.712325 632A 9.797863 633A 9.938839 634A 9.980393 635A 9.998563 636A 10.152141 637A 10.214988 638A 10.269767 639A 10.287132 640A 10.308086 641A 10.434400 642A 10.523123 643A 10.600065 644A 10.679057 645A 10.866484 646A 10.916588 647A 10.973557 648A 11.067555 649A 11.371245 650A 11.439053 651A 11.489441 652A 11.694136 653A 11.798680 654A 11.948913 655A 11.978000 656A 12.146549 657A 12.253125 658A 12.427482 659A 12.588780 660A 12.832310 661A 13.405723 662A 13.678635 663A 14.065144 664A 14.182708 665A 14.316088 666A 15.370998 667A 15.892825 668A 16.365214 669A 17.007578 670A 17.874904 671A 19.068005 672A 20.282537 673A 20.498555 674A 20.712567 675A 20.917409 676A 20.968618 677A 21.157409 678A 22.763729 679A 23.185704 680A 24.034527 681A 24.801900 682A 25.167580 683A 25.562261 684A 25.949368 685A 29.296050 686A 38.895431 687A 41.820154 688A 43.860019 Final Occupation by Irrep: A DOCC [ 51 ] NA [ 51 ] NB [ 51 ] @DF-RKS Final Energy: -1477.98991662664139 => Energetics <= Nuclear Repulsion Energy = 842.1407935890099452 One-Electron Energy = -2426.6538678662618622 Two-Electron Energy = 933.2597896781705913 DFT Exchange-Correlation Energy = -64.9349524786744894 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 DD Solvation Energy = -761.8016795488854314 Total Energy = -1477.9899166266413886 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the PBE0 density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -159.4245505 115.8807744 -43.5437760 Dipole Y : -362.8515154 320.0110284 -42.8404870 Dipole Z : -225.5839277 62.4081488 -163.1757789 Magnitude : 174.2346193 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1920.8402587 545.0055290 -1375.8347297 Quadrupole XY : -1264.4164158 1276.8058990 12.3894832 Quadrupole XZ : -564.6484687 210.2863022 -354.3621665 Quadrupole YY : -3843.7232746 3420.7920715 -422.9312031 Quadrupole YZ : -1275.4188970 485.4565676 -789.9623295 Quadrupole ZZ : -1838.8700039 491.6503874 -1347.2196165 Traceless XX : 613.6375870 -940.8104670 -327.1728800 Traceless YY : -1309.2454289 1934.9760755 625.7306467 Traceless ZZ : 695.6078418 -994.1656085 -298.5577667 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 1.69318 1.69318 0.00000 2.61363 2 C 0.15172 0.15172 0.00000 5.69655 3 O 2.65761 2.65761 0.00000 2.68477 4 C 34.67095 34.67095 0.00000 -63.34189 5 C 9.56809 9.56809 0.00000 -13.13617 6 C -0.59662 -0.59662 0.00000 7.19325 7 O 1.56920 1.56920 0.00000 4.86160 8 S 9.77266 9.77266 0.00000 -3.54533 9 C 12.89391 12.89391 0.00000 -19.78781 10 C -2.42601 -2.42601 0.00000 10.85202 11 O 7.43180 7.43180 0.00000 -6.86361 12 N 1.64168 1.64168 0.00000 3.71664 13 H 0.42061 0.42061 0.00000 0.15878 14 H -1.22283 -1.22283 0.00000 3.44567 15 H -0.15742 -0.15742 0.00000 1.31484 16 H -0.12366 -0.12366 0.00000 1.24733 17 H -12.65752 -12.65752 0.00000 26.31504 18 H -12.48901 -12.48901 0.00000 25.97802 19 H 7.44345 7.44345 0.00000 -13.88689 20 H -0.63694 -0.63694 0.00000 2.27389 21 H 0.51243 0.51243 0.00000 -0.02487 22 H -4.09708 -4.09708 0.00000 9.19415 23 H -1.97423 -1.97423 0.00000 4.94846 24 H -3.59534 -3.59534 0.00000 8.19068 25 H 0.54937 0.54937 0.00000 -0.09873 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 0.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 2.23027 2.23027 0.00000 1.53946 2 C 1.50034 1.50034 0.00000 2.99932 3 O 3.36019 3.36019 0.00000 1.27962 4 C 4.42877 4.42877 0.00000 -2.85755 5 C 3.92259 3.92259 0.00000 -1.84518 6 C 2.40796 2.40796 0.00000 1.18407 7 O 2.00805 2.00805 0.00000 3.98390 8 S 12.12554 12.12554 0.00000 -8.25108 9 C 3.18619 3.18619 0.00000 -0.37239 10 C 3.46639 3.46639 0.00000 -0.93277 11 O 5.48587 5.48587 0.00000 -2.97175 12 N 1.85961 1.85961 0.00000 3.28079 13 H 0.09567 0.09567 0.00000 0.80866 14 H 0.61216 0.61216 0.00000 -0.22432 15 H 0.17068 0.17068 0.00000 0.65863 16 H 0.10367 0.10367 0.00000 0.79267 17 H 1.31795 1.31795 0.00000 -1.63590 18 H 0.60738 0.60738 0.00000 -0.21476 19 H 0.50394 0.50394 0.00000 -0.00788 20 H 0.61012 0.61012 0.00000 -0.22024 21 H 0.17862 0.17862 0.00000 0.64277 22 H 0.25204 0.25204 0.00000 0.49592 23 H 0.31203 0.31203 0.00000 0.37594 24 H 0.13056 0.13056 0.00000 0.73888 25 H 0.12340 0.12340 0.00000 0.75319 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 0.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 102.00830 (102.00000) Difference: 0.00830 WARNING: The number of electrons calculated using the grid (102.00830) differs from the number of electrons in the molecule by more than 0.001. Try increasing the number of radial or spherical points (mbis_radial_points and mbis_spherical_points options). Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 1.08305e-05 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138468228} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 12:08AM Process ID: 1341 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-lhcrk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138468222', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 9, 1.0], [0, 10, 1.0], [0, 11, 1.0], [1, 2, 1.0], [1, 5, 1.0], [1, 12, 1.0], [2, 3, 1.0], [2, 13, 1.0], [2, 14, 1.0], [3, 4, 1.0], [3, 15, 1.0], [3, 16, 1.0], [4, 5, 1.0], [4, 17, 1.0], [5, 6, 1.0], [5, 18, 1.0], [6, 7, 2.0], [6, 8, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:14][C:3]1([C:4]([N:5]([C:6]([C:2]1([H:13])[C:1]([H:10])([H:11])[H:12])([H:19])[C:7](=[O:8])[O-:9])[H:18])([H:16])[H:17])[H:15]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [0.87177709, -4.05979565, -0.6233722, -0.52180347, -1.64113457, 0.08786582, -2.18985721, -0.52654771, -2.05968554, -1.51346574, 2.31274354, -2.12784626, -0.41977588, 2.72992417, 0.33377833, 1.21445208, 0.56430609, 0.79150817, 2.38468471, 0.61933129, 3.47202485, 3.20298118, 2.71309143, 4.09656526, 2.44534881, -1.40858027, 4.62079858, -0.4408365, -5.57806185, -1.08552505, 2.07885624, -3.76672599, -2.26558144, 2.03873196, -4.65330183, 0.94747772, -1.69088248, -2.03193006, 1.72247248, -1.81673647, -1.42319115, -3.87126911, -4.18563459, -0.79368622, -1.65936887, -0.18426095, 2.67303333, -3.67767809, -3.15103668, 3.51510493, -2.44187704, 0.52671751, 4.3484145, 0.54993789, 2.8151957, 0.57388462, -0.53906796], 'id': 123357629, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:14][C:3]1([C:4]([N:5]([C:6]([C:2]1([H:13])[C:1]([H:10])([H:11])[H:12])([H:19])[C:7](=[O:8])[O-:9])[H:18])([H:16])[H:17])[H:15]', 'molecular_formula': 'C6H10NO2', 'molecule_hash': '9f967e47d62f6928b08abaef53529d648df8352b'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C6H10NO2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-lhcrk *** at Sun Sep 29 00:08:35 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-4, 6-7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8-9 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-19 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.871777090000 -4.059795650000 -0.623372200000 12.000000000000 C -0.521803470000 -1.641134570000 0.087865820000 12.000000000000 C -2.189857210000 -0.526547710000 -2.059685540000 12.000000000000 C -1.513465740000 2.312743540000 -2.127846260000 12.000000000000 N -0.419775880000 2.729924170000 0.333778330000 14.003074004430 C 1.214452080000 0.564306090000 0.791508170000 12.000000000000 C 2.384684710000 0.619331290000 3.472024850000 12.000000000000 O 3.202981180000 2.713091430000 4.096565260000 15.994914619570 O 2.445348810000 -1.408580270000 4.620798580000 15.994914619570 H -0.440836500000 -5.578061850000 -1.085525050000 1.007825032230 H 2.078856240000 -3.766725990000 -2.265581440000 1.007825032230 H 2.038731960000 -4.653301830000 0.947477720000 1.007825032230 H -1.690882480000 -2.031930060000 1.722472480000 1.007825032230 H -1.816736470000 -1.423191150000 -3.871269110000 1.007825032230 H -4.185634590000 -0.793686220000 -1.659368870000 1.007825032230 H -0.184260950000 2.673033330000 -3.677678090000 1.007825032230 H -3.151036680000 3.515104930000 -2.441877040000 1.007825032230 H 0.526717510000 4.348414500000 0.549937890000 1.007825032230 H 2.815195700000 0.573884620000 -0.539067960000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.08218 B = 0.04216 C = 0.02976 [cm^-1] Rotational constants: A = 2463.62408 B = 1263.81076 C = 892.13610 [MHz] Nuclear repulsion = 470.870281091714219 Charge = -1 Multiplicity = 1 Electrons = 70 Nalpha = 35 Nbeta = 35 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 189 Number of basis functions: 509 Number of Cartesian functions: 573 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1024756 Total Blocks = 6905 Max Points = 256 Max Functions = 465 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4, 6-7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8-9 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-19 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 0.461325 -2.148351 -0.329874 2.118050 6.00 -0.276127 -0.868451 0.046497 2.118050 6.00 -1.158823 -0.278637 -1.089939 2.118050 6.00 -0.800892 1.223851 -1.126008 2.118050 7.00 -0.222136 1.444614 0.176628 2.013000 6.00 0.642660 0.298618 0.418848 2.118050 6.00 1.261921 0.327736 1.837316 2.118050 8.00 1.694945 1.435706 2.167809 1.925000 8.00 1.294023 -0.74 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-30 01:21 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 664 1 0 344 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 12:54PM Process ID: 959 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-vv5hx PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467940', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 15, 1.0], [1, 16, 1.0], [2, 3, 1.0], [3, 4, 2.0], [3, 8, 1.0], [4, 5, 1.0], [4, 17, 1.0], [5, 6, 2.0], [5, 18, 1.0], [6, 7, 1.0], [6, 11, 1.0], [7, 8, 2.0], [7, 19, 1.0], [8, 9, 1.0], [9, 10, 1.0], [9, 20, 1.0], [9, 21, 1.0], [10, 22, 1.0], [11, 23, 1.0], [11, 24, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:19][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:12]([H:24])[H:25])[H:20])[C:10]([H:21])([H:22])[O:11][H:23])[O:3][C:2]([H:16])([H:17])[C:1]([H:13])([H:14])[H:15])[H:18]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.0776397, 1.09158679, -4.13614998, 6.34867925, -1.7154032, -3.59390784, 4.15452249, -2.76107247, -2.47871652, 3.90628431, -2.52968912, 0.08301478, 5.40420004, -3.98994229, 1.66890141, 5.1640747, -3.83741206, 4.25795233, 3.38051457, -2.22682118, 5.33463354, 1.86448035, -0.81185277, 3.73751584, 2.10088136, -0.93951246, 1.12219603, 0.36316756, 0.63564464, -0.49748957, 0.9359655, 3.20887166, -0.11943664, 3.19383355, -1.99242651, 7.96609397, 7.80776608, 1.81077461, -4.9751657, 4.54182434, 1.42461549, -5.4527229, 5.69723176, 2.15109038, -2.42615278, 7.97032693, -2.06014948, -2.38825552, 6.62610261, -2.75628859, -5.33244958, 6.75763384, -5.26352706, 0.84765828, 6.35699694, -4.97114929, 5.45322506, 0.47837012, 0.44961573, 4.52913091, 0.58082469, 0.11672096, -2.4611737, -1.58414348, 0.26299448, 0.04592811, -0.16060744, 4.2059697, -1.12368851, 3.65496663, -3.56120873, 8.90511405, 1.52312946, -1.34798547, 8.55584751], 'id': 123357451, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:19][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:12]([H:24])[H:25])[H:20])[C:10]([H:21])([H:22])[O:11][H:23])[O:3][C:2]([H:16])([H:17])[C:1]([H:13])([H:14])[H:15])[H:18]', 'molecular_formula': 'C9H13NO2', 'molecule_hash': '5d7d3d04ca9a20f4ec286f0370e2fce8737ec5d4'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C9H13NO2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-vv5hx *** at Sun Sep 29 12:54:12 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-2, 4-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3, 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-25 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 6.077639700000 1.091586790000 -4.136149980000 12.000000000000 C 6.348679250000 -1.715403200000 -3.593907840000 12.000000000000 O 4.154522490000 -2.761072470000 -2.478716520000 15.994914619570 C 3.906284310000 -2.529689120000 0.083014780000 12.000000000000 C 5.404200040000 -3.989942290000 1.668901410000 12.000000000000 C 5.164074700000 -3.837412060000 4.257952330000 12.000000000000 C 3.380514570000 -2.226821180000 5.334633540000 12.000000000000 C 1.864480350000 -0.811852770000 3.737515840000 12.000000000000 C 2.100881360000 -0.939512460000 1.122196030000 12.000000000000 C 0.363167560000 0.635644640000 -0.497489570000 12.000000000000 O 0.935965500000 3.208871660000 -0.119436640000 15.994914619570 N 3.193833550000 -1.992426510000 7.966093970000 14.003074004430 H 7.807766080000 1.810774610000 -4.975165700000 1.007825032230 H 4.541824340000 1.424615490000 -5.452722900000 1.007825032230 H 5.697231760000 2.151090380000 -2.426152780000 1.007825032230 H 7.970326930000 -2.060149480000 -2.388255520000 1.007825032230 H 6.626102610000 -2.756288590000 -5.332449580000 1.007825032230 H 6.757633840000 -5.263527060000 0.847658280000 1.007825032230 H 6.356996940000 -4.971149290000 5.453225060000 1.007825032230 H 0.478370120000 0.449615730000 4.529130910000 1.007825032230 H 0.580824690000 0.116720960000 -2.461173700000 1.007825032230 H -1.584143480000 0.262994480000 0.045928110000 1.007825032230 H -0.160607440000 4.205969700000 -1.123688510000 1.007825032230 H 3.654966630000 -3.561208730000 8.905114050000 1.007825032230 H 1.523129460000 -1.347985470000 8.555847510000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02261 B = 0.01523 C = 0.01028 [cm^-1] Rotational constants: A = 677.73506 B = 456.72205 C = 308.12178 [MHz] Nuclear repulsion = 715.072055641245470 Charge = 0 Multiplicity = 1 Electrons = 90 Nalpha = 45 Nbeta = 45 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 249 Number of basis functions: 671 Number of Cartesian functions: 756 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1344526 Total Blocks = 9121 Max Points = 256 Max Functions = 562 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3, 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 3.216148 0.577643 -2.188756 2.118050 6.00 3.359576 -0.907752 -1.901814 2.118050 8.00 2.198479 -1.461097 -1.311680 1.925000 6.00 2.067117 -1.338654 0.043930 2.118050 6.00 2.859780 -2.111387 0.883145 2.118050 6.00 2.732711 -2.030671 2.253211 2.118050 6.00 1.788891 -1.178383 2.822966 2.118050 6.00 0.986641 -0.429614 1.977808 2.118050 6.00 1.111739 -0.497169 0.593841 2.118050 6.00 0.192180 0.336369 -0.263260 2.118050 8.00 0.495292 1.698062 -0.063203 1.925000 7.00 1.690104 -1.054347 4.215475 2.013000 1.00 4.131692 0.958221 -2.632744 1.587300 1.00 2.403430 0.753874 -2.885457 1.587300 1.00 3.014845 1.138308 -1.283865 1.587300 1.00 4.217715 -1.090184 -1.263810 1.587300 1.00 3.506382 -1.458565 -2.821811 1.587300 1.00 3.575986 -2.785339 0.448561 1.587300 1.00 3.363978 -2.630619 2.885722 1.587300 1.00 0.253143 0.237926 2.396713 1.587300 1.00 0.307359 0.061766 -1.302397 1.587300 1.00 -0.838293 0.139171 0.024304 1.587300 1.00 -0.084990 2.225703 -0.594630 1.587300 1.00 1.934125 -1.884511 4.712383 1.587300 1.00 0.806005 -0.713323 4.527560 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 6.077640 1.091587 -4.136150 4.002534 6.00 6.348679 -1.715403 -3.593908 4.002534 8.00 4.154522 -2.761072 -2.478717 3.637723 6.00 3.906284 -2.529689 0.083015 4.002534 6.00 5.404200 -3.989942 1.668901 4.002534 6.00 5.164075 -3.837412 4.257952 4.002534 6.00 3.380515 -2.226821 5.334634 4.002534 6.00 1.864480 -0.811853 3.737516 4.002534 6.00 2.100881 -0.939512 1.122196 4.002534 6.00 0.363168 0.635645 -0.497490 4.002534 8.00 0.935966 3.208872 -0.119437 3.637723 7.00 3.193834 -1.992427 7.966094 3.804019 1.00 7.807766 1.810775 -4.975166 2.999562 1.00 4.541824 1.424615 -5.452723 2.999562 1.00 5.697232 2.151090 -2.426153 2.999562 1.00 7.970327 -2.060149 -2.388256 2.999562 1.00 6.626103 -2.756289 -5.332450 2.999562 1.00 6.757634 -5.263527 0.847658 2.999562 1.00 6.356997 -4.971149 5.453225 2.999562 1.00 0.478370 0.449616 4.529131 2.999562 1.00 0.580825 0.116721 -2.461174 2.999562 1.00 -1.584143 0.262994 0.045928 2.999562 1.00 -0.160607 4.205970 -1.123689 2.999562 1.00 3.654967 -3.561209 8.905114 2.999562 1.00 1.523129 -1.347985 8.555848 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.451 GiB; user supplied 3.451 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 12.7390 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 378 Number of basis functions: 1140 Number of Cartesian functions: 1340 Spherical Harmonics?: true Max angular momentum: 4 Cached 6.3% of DFT collocation blocks in 0.997 [GiB]. Minimum eigenvalue in the overlap matrix is 2.8476285966E-07. Reciprocal condition number of the overlap matrix is 1.5646761328E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 671 671 ------------------------- Total 671 671 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -555.01192744754314 -5.55012e+02 0.00000e+00 @DF-RKS iter 1: -554.73479705250122 2.77130e-01 1.95959e-03 ADIIS/DIIS @DF-RKS iter 2: -552.10566112800484 2.62914e+00 7.55299e-03 ADIIS/DIIS @DF-RKS iter 3: -552.11423704697518 -8.57592e-03 6.09429e-03 ADIIS/DIIS @DF-RKS iter 4: -605.10101145060139 -5.29868e+01 2.89450e-02 ADIIS/DIIS @DF-RKS iter 5: -783.59512963029670 -1.78494e+02 3.38291e-02 ADIIS/DIIS @DF-RKS iter 6: -793.02226406263787 -9.42713e+00 2.07862e-02 ADIIS/DIIS @DF-RKS iter 7: -806.23123308636684 -1.32090e+01 2.08396e-02 ADIIS/DIIS @DF-RKS iter 8: -820.81427972912456 -1.45830e+01 2.11409e-02 ADIIS/DIIS @DF-RKS iter 9: -820.07503876711098 7.39241e-01 2.02375e-02 ADIIS/DIIS @DF-RKS iter 10: -817.00432568153974 3.07071e+00 2.07863e-02 ADIIS/DIIS @DF-RKS iter 11: -819.18257447717440 -2.17825e+00 2.03921e-02 ADIIS/DIIS @DF-RKS iter 12: -838.32217026185162 -1.91396e+01 1.58038e-02 ADIIS/DIIS @DF-RKS iter 13: -827.81770597505238 1.05045e+01 1.77395e-02 ADIIS/DIIS @DF-RKS iter 14: -853.69988578656080 -2.58822e+01 1.09486e-02 ADIIS/DIIS @DF-RKS iter 15: -860.49058313377316 -6.79070e+00 6.62051e-03 ADIIS/DIIS @DF-RKS iter 16: -865.93715323650270 -5.44657e+00 3.49567e-03 ADIIS/DIIS @DF-RKS iter 17: -868.61501457296049 -2.67786e+00 2.43076e-03 ADIIS/DIIS @DF-RKS iter 18: -869.47720328225751 -8.62189e-01 1.16260e-03 ADIIS/DIIS @DF-RKS iter 19: -869.60728129617848 -1.30078e-01 5.41417e-04 ADIIS/DIIS @DF-RKS iter 20: -869.63118495695585 -2.39037e-02 2.19756e-04 ADIIS/DIIS @DF-RKS iter 21: -869.64141032996633 -1.02254e-02 6.43015e-05 DIIS @DF-RKS iter 22: -869.64200247027804 -5.92140e-04 1.96628e-05 DIIS @DF-RKS iter 23: -869.64207694092784 -7.44706e-05 7.27408e-06 DIIS @DF-RKS iter 24: -869.64207892346997 -1.98254e-06 3.73637e-06 DIIS @DF-RKS iter 25: -869.64208122910009 -2.30563e-06 2.06974e-06 DIIS @DF-RKS iter 26: -869.64208177784133 -5.48741e-07 4.82819e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 90.0001345356 ; deviation = 1.345e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -90.461998 2A -48.549234 3A -44.860896 4A -31.800936 5A -25.863321 6A -25.345860 7A -25.021040 8A -23.443407 9A -20.032194 10A -18.642349 11A -15.783960 12A -15.750888 13A -15.720488 14A -15.711655 15A -15.678719 16A -15.608581 17A -15.519651 18A -15.442007 19A -15.230066 20A -15.229600 21A -15.034086 22A -13.839973 23A -13.086934 24A -11.931413 25A -10.635592 26A -9.984634 27A -9.944736 28A -9.216679 29A -8.831293 30A -8.529783 31A -7.564798 32A -7.422337 33A -6.958927 34A -6.658967 35A -6.494817 36A -6.409458 37A -6.214338 38A -6.091713 39A -5.980631 40A -5.872272 41A -5.839073 42A -5.818180 43A -5.723078 44A -5.667629 45A -5.632335 Virtual: 46A -5.456804 47A -5.452494 48A -5.365220 49A -5.331643 50A -5.293545 51A -5.255744 52A -5.251699 53A -5.212805 54A -5.197650 55A -5.146838 56A -5.115555 57A -5.075194 58A -5.060516 59A -5.026610 60A -4.989003 61A -4.950807 62A -4.919454 63A -4.884949 64A -4.834876 65A -4.799425 66A -4.783964 67A -4.698856 68A -4.670216 69A -4.653175 70A -4.610474 71A -4.585432 72A -4.576892 73A -4.543902 74A -4.522910 75A -4.485645 76A -4.457693 77A -4.435909 78A -4.428044 79A -4.403284 80A -4.379168 81A -4.361021 82A -4.342697 83A -4.333049 84A -4.290569 85A -4.269136 86A -4.263023 87A -4.249963 88A -4.220758 89A -4.179250 90A -4.123593 91A -4.097465 92A -4.096718 93A -4.068148 94A -4.057964 95A -4.037932 96A -4.026998 97A -3.992785 98A -3.970716 99A -3.932592 100A -3.904259 101A -3.850849 102A -3.815322 103A -3.789094 104A -3.774839 105A -3.723893 106A -3.680878 107A -3.672890 108A -3.640996 109A -3.589282 110A -3.568172 111A -3.566366 112A -3.505261 113A -3.480209 114A -3.441925 115A -3.432324 116A -3.420319 117A -3.374267 118A -3.359280 119A -3.321035 120A -3.303987 121A -3.279582 122A -3.253096 123A -3.236418 124A -3.222133 125A -3.201327 126A -3.178384 127A -3.157421 128A -3.144520 129A -3.134413 130A -3.094773 131A -3.060365 132A -3.054239 133A -3.017741 134A -2.997297 135A -2.958869 136A -2.943518 137A -2.925267 138A -2.907580 139A -2.892027 140A -2.879281 141A -2.865330 142A -2.842930 143A -2.830282 144A -2.809441 145A -2.792607 146A -2.767251 147A -2.746074 148A -2.740212 149A -2.706094 150A -2.702833 151A -2.694393 152A -2.669054 153A -2.662965 154A -2.633888 155A -2.607036 156A -2.606367 157A -2.586486 158A -2.560645 159A -2.551935 160A -2.518138 161A -2.505020 162A -2.490281 163A -2.476456 164A -2.462423 165A -2.452093 166A -2.431815 167A -2.407409 168A -2.397830 169A -2.378413 170A -2.375209 171A -2.361734 172A -2.355413 173A -2.328064 174A -2.318597 175A -2.307359 176A -2.285988 177A -2.264902 178A -2.249671 179A -2.228303 180A -2.209671 181A -2.194765 182A -2.173587 183A -2.162596 184A -2.157387 185A -2.122947 186A -2.104262 187A -2.095616 188A -2.084715 189A -2.077859 190A -2.064577 191A -2.044262 192A -2.035920 193A -2.010838 194A -1.980070 195A -1.970945 196A -1.956035 197A -1.940563 198A -1.933116 199A -1.914106 200A -1.888880 201A -1.884304 202A -1.877708 203A -1.868219 204A -1.856157 205A -1.835136 206A -1.815355 207A -1.809476 208A -1.784024 209A -1.771536 210A -1.752157 211A -1.750552 212A -1.742130 213A -1.721812 214A -1.706739 215A -1.685058 216A -1.670572 217A -1.660578 218A -1.659956 219A -1.640651 220A -1.631802 221A -1.606897 222A -1.583295 223A -1.564910 224A -1.542260 225A -1.537482 226A -1.531039 227A -1.518975 228A -1.504182 229A -1.492558 230A -1.474462 231A -1.468750 232A -1.455631 233A -1.448315 234A -1.439927 235A -1.425873 236A -1.412260 237A -1.395679 238A -1.386503 239A -1.379191 240A -1.366438 241A -1.341594 242A -1.338228 243A -1.324202 244A -1.310181 245A -1.307627 246A -1.283911 247A -1.274371 248A -1.263323 249A -1.244377 250A -1.236328 251A -1.227775 252A -1.215340 253A -1.194532 254A -1.193209 255A -1.175632 256A -1.172061 257A -1.162638 258A -1.146579 259A -1.133021 260A -1.125912 261A -1.116456 262A -1.106532 263A -1.089469 264A -1.083069 265A -1.053419 266A -1.048416 267A -1.041402 268A -1.016325 269A -1.008338 270A -0.992416 271A -0.977798 272A -0.953966 273A -0.940849 274A -0.931874 275A -0.920923 276A -0.912073 277A -0.904993 278A -0.883813 279A -0.882622 280A -0.872853 281A -0.856550 282A -0.854761 283A -0.837030 284A -0.824278 285A -0.817994 286A -0.809004 287A -0.807931 288A -0.791807 289A -0.780203 290A -0.768416 291A -0.755285 292A -0.739733 293A -0.730387 294A -0.726182 295A -0.714086 296A -0.708347 297A -0.694252 298A -0.680733 299A -0.665438 300A -0.656788 301A -0.647423 302A -0.639221 303A -0.629098 304A -0.621955 305A -0.615325 306A -0.591698 307A -0.584989 308A -0.578017 309A -0.570070 310A -0.559003 311A -0.543948 312A -0.538262 313A -0.523428 314A -0.515728 315A -0.506560 316A -0.500852 317A -0.488724 318A -0.474772 319A -0.465391 320A -0.454517 321A -0.436202 322A -0.434446 323A -0.430854 324A -0.418114 325A -0.408848 326A -0.401180 327A -0.389824 328A -0.377519 329A -0.372624 330A -0.367482 331A -0.356529 332A -0.341121 333A -0.335062 334A -0.305701 335A -0.299682 336A -0.295512 337A -0.288998 338A -0.285393 339A -0.279873 340A -0.262989 341A -0.260677 342A -0.253642 343A -0.243266 344A -0.229565 345A -0.224049 346A -0.218190 347A -0.207053 348A -0.201461 349A -0.189837 350A -0.184595 351A -0.177129 352A -0.172049 353A -0.166802 354A -0.155988 355A -0.135179 356A -0.132430 357A -0.120806 358A -0.115269 359A -0.101865 360A -0.098798 361A -0.090889 362A -0.083483 363A -0.068841 364A -0.060017 365A -0.052637 366A -0.049792 367A -0.045032 368A -0.038472 369A -0.025358 370A -0.014571 371A -0.001773 372A 0.007047 373A 0.013005 374A 0.017203 375A 0.021790 376A 0.037325 377A 0.045697 378A 0.048474 379A 0.060056 380A 0.061520 381A 0.070144 382A 0.081399 383A 0.087883 384A 0.096433 385A 0.116126 386A 0.123179 387A 0.126350 388A 0.134010 389A 0.135445 390A 0.143721 391A 0.156752 392A 0.159694 393A 0.173394 394A 0.174555 395A 0.187469 396A 0.189124 397A 0.197017 398A 0.205673 399A 0.212117 400A 0.218179 401A 0.227562 402A 0.235054 403A 0.241437 404A 0.246393 405A 0.250142 406A 0.262118 407A 0.267744 408A 0.277450 409A 0.287970 410A 0.295405 411A 0.313317 412A 0.315462 413A 0.321438 414A 0.328716 415A 0.334887 416A 0.339095 417A 0.344184 418A 0.356349 419A 0.362391 420A 0.373129 421A 0.386787 422A 0.397553 423A 0.403717 424A 0.410902 425A 0.413912 426A 0.428114 427A 0.436424 428A 0.441843 429A 0.452149 430A 0.463907 431A 0.472111 432A 0.478736 433A 0.491694 434A 0.498560 435A 0.501915 436A 0.504392 437A 0.520562 438A 0.527746 439A 0.536817 440A 0.542528 441A 0.545064 442A 0.557011 443A 0.567115 444A 0.577290 445A 0.582954 446A 0.600668 447A 0.609234 448A 0.616471 449A 0.632915 450A 0.648095 451A 0.648246 452A 0.659271 453A 0.669119 454A 0.676205 455A 0.678844 456A 0.698884 457A 0.707147 458A 0.710806 459A 0.728069 460A 0.736789 461A 0.744903 462A 0.748949 463A 0.758456 464A 0.770119 465A 0.779461 466A 0.790300 467A 0.797015 468A 0.802106 469A 0.810515 470A 0.814404 471A 0.824227 472A 0.842279 473A 0.846598 474A 0.858130 475A 0.863119 476A 0.870258 477A 0.889318 478A 0.898517 479A 0.912699 480A 0.928178 481A 0.940993 482A 0.954167 483A 0.968620 484A 0.980340 485A 0.989209 486A 0.995636 487A 0.999787 488A 1.006322 489A 1.018456 490A 1.032840 491A 1.038272 492A 1.054596 493A 1.058750 494A 1.077612 495A 1.081865 496A 1.094416 497A 1.115365 498A 1.122472 499A 1.130610 500A 1.135647 501A 1.156262 502A 1.183113 503A 1.186508 504A 1.197111 505A 1.209815 506A 1.214915 507A 1.238763 508A 1.244247 509A 1.257546 510A 1.266460 511A 1.283750 512A 1.296794 513A 1.316124 514A 1.333939 515A 1.346828 516A 1.359851 517A 1.387889 518A 1.389271 519A 1.401063 520A 1.408296 521A 1.417494 522A 1.432203 523A 1.454480 524A 1.473290 525A 1.486530 526A 1.495357 527A 1.504321 528A 1.526145 529A 1.530302 530A 1.538934 531A 1.568635 532A 1.586098 533A 1.592641 534A 1.608361 535A 1.634689 536A 1.636401 537A 1.646374 538A 1.651436 539A 1.669974 540A 1.696346 541A 1.720310 542A 1.727109 543A 1.739159 544A 1.758899 545A 1.767261 546A 1.779628 547A 1.789296 548A 1.800677 549A 1.806901 550A 1.817745 551A 1.857836 552A 1.859609 553A 1.866443 554A 1.890707 555A 1.899103 556A 1.925105 557A 1.942592 558A 1.959572 559A 1.960001 560A 1.970620 561A 1.999932 562A 2.024018 563A 2.034789 564A 2.039851 565A 2.053958 566A 2.081294 567A 2.096456 568A 2.110144 569A 2.130180 570A 2.153886 571A 2.168145 572A 2.179481 573A 2.194625 574A 2.211309 575A 2.232901 576A 2.259981 577A 2.292732 578A 2.298539 579A 2.304997 580A 2.320220 581A 2.340964 582A 2.361366 583A 2.370459 584A 2.377405 585A 2.418349 586A 2.421019 587A 2.424412 588A 2.447491 589A 2.472950 590A 2.506811 591A 2.519616 592A 2.540537 593A 2.553503 594A 2.602287 595A 2.623972 596A 2.639028 597A 2.672105 598A 2.696030 599A 2.704412 600A 2.719673 601A 2.746219 602A 2.758013 603A 2.781863 604A 2.823863 605A 2.846884 606A 2.902194 607A 2.912647 608A 2.961678 609A 2.974075 610A 3.023733 611A 3.051849 612A 3.071333 613A 3.104534 614A 3.110270 615A 3.133422 616A 3.156882 617A 3.188925 618A 3.216524 619A 3.246419 620A 3.279264 621A 3.307589 622A 3.320685 623A 3.339345 624A 3.395705 625A 3.424287 626A 3.487470 627A 3.533217 628A 3.593818 629A 3.646632 630A 3.679600 631A 3.718328 632A 3.780106 633A 3.823618 634A 3.851230 635A 3.938937 636A 3.969380 637A 4.022291 638A 4.081941 639A 4.100645 640A 4.213656 641A 4.265791 642A 4.351865 643A 4.685323 644A 4.875571 645A 4.988718 646A 5.311894 647A 5.427220 648A 5.607063 649A 5.916462 650A 6.294770 651A 6.786924 652A 7.208491 653A 7.341108 654A 8.125925 655A 8.562429 656A 11.435606 657A 11.890069 658A 17.845242 659A 17.939320 660A 18.115123 661A 18.211928 662A 18.380447 663A 18.490653 664A 18.544831 665A 18.678086 666A 19.132187 667A 19.225475 668A 20.928691 669A 27.847538 670A 38.657373 671A 39.299675 Final Occupation by Irrep: A DOCC [ 45 ] NA [ 45 ] NB [ 45 ] @DF-RKS Final Energy: -869.64208177784133 => Energetics <= Nuclear Repulsion Energy = 715.0720556412454698 One-Electron Energy = -1889.0887887490680441 Two-Electron Energy = 899.5713820982387006 DFT Exchange-Correlation Energy = -55.1438594386257819 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 DD Solvation Energy = -540.0528713296316710 Total Energy = -869.6420817778413266 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the PBE0 density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -198.5450117 320.9906923 122.4456806 Dipole Y : 139.8613282 -105.8435292 34.0177990 Dipole Z : 106.6084170 87.0147270 193.6231440 Magnitude : 231.6032755 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1109.7669792 1549.7808889 440.0139098 Quadrupole XY : 393.9867388 -594.9627682 -200.9760294 Quadrupole XZ : 207.6476359 113.1752212 320.8228570 Quadrupole YY : -863.2193855 566.3203762 -296.8990092 Quadrupole YZ : -232.9608394 -366.6318408 -599.5926801 Quadrupole ZZ : -1308.5991921 1368.0635042 59.4643121 Traceless XX : -15.9051269 388.3926325 372.4875056 Traceless YY : 230.6424668 -595.0678802 -364.4254134 Traceless ZZ : -214.7373399 206.6752477 -8.0620921 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 12.65974 12.65974 0.00000 -19.31949 2 C -12.35566 -12.35566 0.00000 30.71132 3 O 11.42844 11.42844 0.00000 -14.85687 4 C -16.40109 -16.40109 0.00000 38.80218 5 C -4.59230 -4.59230 0.00000 15.18460 6 C 2.72859 2.72859 0.00000 0.54282 7 C 11.63382 11.63382 0.00000 -17.26764 8 C 14.15242 14.15242 0.00000 -22.30485 9 C 14.58218 14.58218 0.00000 -23.16435 10 C 18.49710 18.49710 0.00000 -30.99419 11 O 1.71776 1.71776 0.00000 4.56447 12 N 0.98248 0.98248 0.00000 5.03504 13 H -0.10324 -0.10324 0.00000 1.20647 14 H -4.16045 -4.16045 0.00000 9.32089 15 H -0.89606 -0.89606 0.00000 2.79212 16 H -0.84894 -0.84894 0.00000 2.69787 17 H 2.80906 2.80906 0.00000 -4.61811 18 H 0.35111 0.35111 0.00000 0.29778 19 H -0.04984 -0.04984 0.00000 1.09967 20 H -0.66034 -0.66034 0.00000 2.32069 21 H 3.43189 3.43189 0.00000 -5.86378 22 H -9.87169 -9.87169 0.00000 20.74338 23 H -0.10750 -0.10750 0.00000 1.21500 24 H -0.00504 -0.00504 0.00000 1.01008 25 H 0.07756 0.07756 0.00000 0.84488 Total alpha = 45.00000, Total beta = 45.00000, Total charge = -0.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 2.22360 2.22360 0.00000 1.55280 2 C 2.29863 2.29863 0.00000 1.40275 3 O 8.36513 8.36513 0.00000 -8.73026 4 C 3.47201 3.47201 0.00000 -0.94402 5 C 1.61099 1.61099 0.00000 2.77803 6 C 1.33193 1.33193 0.00000 3.33615 7 C 1.50643 1.50643 0.00000 2.98713 8 C 2.46838 2.46838 0.00000 1.06323 9 C 4.95046 4.95046 0.00000 -3.90092 10 C 5.74579 5.74579 0.00000 -5.49157 11 O 2.01304 2.01304 0.00000 3.97391 12 N 1.03360 1.03360 0.00000 4.93280 13 H 0.09289 0.09289 0.00000 0.81423 14 H 0.69448 0.69448 0.00000 -0.38896 15 H 0.23410 0.23410 0.00000 0.53181 16 H 0.15909 0.15909 0.00000 0.68182 17 H 0.18810 0.18810 0.00000 0.62380 18 H 0.08533 0.08533 0.00000 0.82933 19 H 0.03331 0.03331 0.00000 0.93339 20 H 0.20881 0.20881 0.00000 0.58238 21 H 5.77713 5.77713 0.00000 -10.55426 22 H 0.35384 0.35384 0.00000 0.29231 23 H 0.12750 0.12750 0.00000 0.74500 24 H 0.00999 0.00999 0.00000 0.98002 25 H 0.01544 0.01544 0.00000 0.96913 Total alpha = 45.00000, Total beta = 45.00000, Total charge = -0.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 90.00326 (90.00000) Difference: 0.00326 WARNING: The number of electrons calculated using the grid (90.00326) differs from the number of electrons in the molecule by more than 0.001. Try increasing the number of radial or spherical points (mbis_radial_points and mbis_spherical_points options). Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 2.29683e-05 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138467940} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 12:53PM Process ID: 1485 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-5dtz7 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467606', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 13, 1.0], [2, 3, 1.0], [2, 10, 1.0], [3, 4, 2.0], [3, 7, 1.0], [4, 5, 1.0], [4, 6, 1.0], [5, 14, 1.0], [7, 8, 2.0], [7, 9, 1.0], [10, 11, 1.0], [10, 15, 1.0], [10, 16, 1.0], [11, 17, 1.0], [11, 18, 1.0], [11, 19, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:15])[F:7])[C:8](=[O:9])[O-:10])[C:11]([H:16])([H:17])[N+:12]([H:18])([H:19])[H:20])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [3.5624, -1.95833547, -0.21248155, 5.51989948, -3.08188906, 1.14922468, 5.43917203, -3.12181327, 3.78358601, 3.40094015, -2.03833393, 5.05629459, 1.44342839, -0.91488881, 3.69451783, 1.52417026, -0.8749633, 1.06014828, -0.52565716, 0.13185504, 4.8967054, 3.28324339, -2.06089569, 7.8400505, 4.26340559, -0.20269388, 9.06395551, 2.20395908, -3.93775603, 8.94649551, 7.55995968, -4.33876253, 5.194363, 9.64400441, -2.55843231, 5.82269781, 3.62382764, -1.93029282, -2.26361382, 7.09959602, -3.9211863, 0.13965491, -0.00139865, -0.00328917, 0.0001555, 6.91388689, -5.14206815, 6.99433905, 8.41584084, -5.87874931, 4.09942899, 10.47421618, -3.04136268, 7.50249166, 8.97431401, -0.74925905, 5.97775901, 11.0044212, -2.58367144, 4.44664032], 'id': 123357328, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:15])[F:7])[C:8](=[O:9])[O-:10])[C:11]([H:16])([H:17])[N+:12]([H:18])([H:19])[H:20])[H:14]', 'molecular_formula': 'C8FH8NO2', 'molecule_hash': 'e51c0982c3b52198543885a3ae04dc40893e8a70'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C8FH8NO2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'C', 'O', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-5dtz7 *** at Sun Sep 29 12:53:09 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-6, 8, 11 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7 entry F line 257 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-10 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-20 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 3.562400000000 -1.958335470000 -0.212481550000 12.000000000000 C 5.519899480000 -3.081889060000 1.149224680000 12.000000000000 C 5.439172030000 -3.121813270000 3.783586010000 12.000000000000 C 3.400940150000 -2.038333930000 5.056294590000 12.000000000000 C 1.443428390000 -0.914888810000 3.694517830000 12.000000000000 C 1.524170260000 -0.874963300000 1.060148280000 12.000000000000 F -0.525657160000 0.131855040000 4.896705400000 18.998403162730 C 3.283243390000 -2.060895690000 7.840050500000 12.000000000000 O 4.263405590000 -0.202693880000 9.063955510000 15.994914619570 O 2.203959080000 -3.937756030000 8.946495510000 15.994914619570 C 7.559959680000 -4.338762530000 5.194363000000 12.000000000000 N 9.644004410000 -2.558432310000 5.822697810000 14.003074004430 H 3.623827640000 -1.930292820000 -2.263613820000 1.007825032230 H 7.099596020000 -3.921186300000 0.139654910000 1.007825032230 H -0.001398650000 -0.003289170000 0.000155500000 1.007825032230 H 6.913886890000 -5.142068150000 6.994339050000 1.007825032230 H 8.415840840000 -5.878749310000 4.099428990000 1.007825032230 H 10.474216180000 -3.041362680000 7.502491660000 1.007825032230 H 8.974314010000 -0.749259050000 5.977759010000 1.007825032230 H 11.004421200000 -2.583671440000 4.446640320000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03620 B = 0.00660 C = 0.00583 [cm^-1] Rotational constants: A = 1085.21010 B = 197.81919 C = 174.76495 [MHz] Nuclear repulsion = 697.756627971514490 Charge = 0 Multiplicity = 1 Electrons = 88 Nalpha = 44 Nbeta = 44 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 215 Number of basis functions: 589 Number of Cartesian functions: 669 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1079503 Total Blocks = 7272 Max Points = 256 Max Functions = 506 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 8, 11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-10 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.885141 -1.036307 -0.112440 2.118050 6.00 2.921005 -1.630865 0.608144 2.118050 6.00 2.878286 -1.651992 2.002187 2.118050 6.00 1.799700 -1.078640 2.675676 2.118050 6.00 0.763829 -0.484138 1.955055 2.118050 6.00 0.806556 -0.463011 0.561006 2.118050 9.00 -0.278166 0.069775 2.591225 1.850200 6.00 1.737418 -1.090579 4.148776 2.118050 8.00 2.256097 -0.107261 4.796439 1.925000 8.00 1.166285 -2.083771 4.734282 1.925000 6.00 4.000558 -2.295974 2.748739 2.118050 7.00 5.103387 -1.353864 3.081239 2.013000 1.00 1.917647 -1.021467 -1.197853 1.587300 1.00 3.756944 -2.075002 0.073902 1.587300 1.00 -0.000740 -0.001741 0.000082 1.587300 1.00 3.658671 -2.721065 3.701245 1.587300 1.00 4.453471 -3.110900 2.169324 1.587300 1.00 5.542717 -1.609420 3.970148 1.587300 1.00 4.749002 -0.396491 3.163294 1.587300 1.00 5.823289 -1.367220 2.353061 1.587300 Ca --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-30 12:05 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 664 14 0 331 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 10:03PM Process ID: 583 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-m6b75 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138468258', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 9, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 15, 1.0], [2, 16, 1.0], [3, 4, 1.0], [3, 8, 2.0], [4, 5, 2.0], [4, 17, 1.0], [5, 6, 1.0], [5, 18, 1.0], [6, 7, 2.0], [6, 19, 1.0], [7, 8, 1.0], [7, 20, 1.0], [8, 21, 1.0], [9, 10, 2.0], [9, 22, 1.0], [11, 23, 1.0], [11, 24, 1.0], [11, 25, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:20][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:21])[H:22])[C:3]([H:16])([H:17])[C:2]([C:10](=[O:11])[H:23])([C:1]([H:13])([H:14])[H:15])[N+:12]([H:24])([H:25])[H:26])[H:18])[H:19]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.64301277, -1.61071046, -0.67406609, 0.23085666, -0.20310304, 0.05580015, -2.21835534, -1.37758594, -1.03356058, -2.88294753, -3.94974523, 0.04476882, -2.02047321, -6.14949997, -1.10336584, -2.63639008, -8.49330201, -0.11298147, -4.13038345, -8.66060865, 2.03045347, -5.02204042, -6.47854457, 3.1712039, -4.40783819, -4.13646806, 2.17762772, 0.07512991, 0.16822035, 2.91094989, -0.16051458, 2.21968484, 3.78677079, 0.40158417, 2.47143975, -0.98759962, 4.31395147, -0.67644006, 0.06241285, 2.58707207, -3.50243694, 0.09572376, 2.81708055, -1.76687326, -2.71009116, -3.76973744, -0.07875799, -0.68355635, -1.99458767, -1.5159093, -3.06924918, -0.89333413, -6.04757575, -2.79343905, -1.96722625, -10.17996137, -1.02373192, -4.61566467, -10.47832914, 2.79308402, -6.20809179, -6.59723235, 4.81467179, -5.15285005, -2.45773, 3.05545887, 0.19790369, -1.52792574, 4.05816016, -1.0005538, 3.5588417, -0.27629614, 0.29797913, 2.49650689, -2.89286162, 2.03121009, 3.3227529, -0.46863461], 'id': 123357633, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:20][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:21])[H:22])[C:3]([H:16])([H:17])[C:2]([C:10](=[O:11])[H:23])([C:1]([H:13])([H:14])[H:15])[N+:12]([H:24])([H:25])[H:26])[H:18])[H:19]', 'molecular_formula': 'C10H14NO', 'molecule_hash': '216eb9a0849aea76acc931e070beaa54e7d1cf17'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C10H14NO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-m6b75 *** at Sun Sep 29 22:04:00 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-26 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 2.643012770000 -1.610710460000 -0.674066090000 12.000000000000 C 0.230856660000 -0.203103040000 0.055800150000 12.000000000000 C -2.218355340000 -1.377585940000 -1.033560580000 12.000000000000 C -2.882947530000 -3.949745230000 0.044768820000 12.000000000000 C -2.020473210000 -6.149499970000 -1.103365840000 12.000000000000 C -2.636390080000 -8.493302010000 -0.112981470000 12.000000000000 C -4.130383450000 -8.660608650000 2.030453470000 12.000000000000 C -5.022040420000 -6.478544570000 3.171203900000 12.000000000000 C -4.407838190000 -4.136468060000 2.177627720000 12.000000000000 C 0.075129910000 0.168220350000 2.910949890000 12.000000000000 O -0.160514580000 2.219684840000 3.786770790000 15.994914619570 N 0.401584170000 2.471439750000 -0.987599620000 14.003074004430 H 4.313951470000 -0.676440060000 0.062412850000 1.007825032230 H 2.587072070000 -3.502436940000 0.095723760000 1.007825032230 H 2.817080550000 -1.766873260000 -2.710091160000 1.007825032230 H -3.769737440000 -0.078757990000 -0.683556350000 1.007825032230 H -1.994587670000 -1.515909300000 -3.069249180000 1.007825032230 H -0.893334130000 -6.047575750000 -2.793439050000 1.007825032230 H -1.967226250000 -10.179961370000 -1.023731920000 1.007825032230 H -4.615664670000 -10.478329140000 2.793084020000 1.007825032230 H -6.208091790000 -6.597232350000 4.814671790000 1.007825032230 H -5.152850050000 -2.457730000000 3.055458870000 1.007825032230 H 0.197903690000 -1.527925740000 4.058160160000 1.007825032230 H -1.000553800000 3.558841700000 -0.276296140000 1.007825032230 H 0.297979130000 2.496506890000 -2.892861620000 1.007825032230 H 2.031210090000 3.322752900000 -0.468634610000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05966 B = 0.01227 C = 0.01117 [cm^-1] Rotational constants: A = 1788.69589 B = 367.73300 C = 334.94723 [MHz] Nuclear repulsion = 698.161336271771802 Charge = 1 Multiplicity = 1 Electrons = 88 Nalpha = 44 Nbeta = 44 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 255 Number of basis functions: 685 Number of Cartesian functions: 771 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1390449 Total Blocks = 9370 Max Points = 256 Max Functions = 572 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-26 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.398622 -0.852351 -0.356700 2.118050 6.00 0.122164 -0.107478 0.029528 2.118050 6.00 -1.173903 -0.728987 -0.546937 2.118050 6.00 -1.525590 -2.090115 0.023691 2.118050 6.00 -1.069188 -3.254175 -0.583876 2.118050 6.00 -1.395118 -4.494462 -0.059787 2.118050 6.00 -2.185705 -4.582997 1.074470 2.118050 6.00 -2.657549 -3.428298 1.678129 2.118050 6.00 -2.332528 -2.188925 1.152351 2.118050 6.00 0.039757 0.089018 1.540408 2.118050 8.00 -0.084941 1.174607 2.003873 1.925000 7.00 0.212509 1.307830 -0.522615 2.013000 1.00 2.282845 -0.357957 0.033027 1.587300 1.00 1.369020 -1.853410 0.050655 1.587300 1.00 1.490735 -0.934989 -1.434118 1.587300 1.00 -1.994859 -0.041677 -0.361722 1.587300 1.00 -1.055490 -0.802185 -1.624177 1.587300 1.00 -0.472732 -3.200239 -1.478224 1.587300 1.00 -1.041011 -5.387004 -0.541736 1.587300 1.00 -2.442505 -5.544893 1.478036 1.587300 1.00 -3.285181 -3.491105 2.547815 1.587300 1.00 -2.726771 -1.300575 1.616879 1.587300 1.00 0.104726 -0.808543 2.147486 1.587300 1.00 -0.529470 1.883258 -0.146210 1.587300 1.00 0.157684 1.321095 -1.530836 1.587300 1.00 1.074870 1.758325 -0.247991 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 2.643013 -1.610710 -0.674066 4.002534 6.00 0.230857 -0.203103 0.055800 4.002534 6.00 -2.218355 -1.377586 -1.033561 4.002534 6.00 -2.882948 -3.949745 0.044769 4.002534 6.00 -2.020473 -6.149500 -1.103366 4.002534 6.00 -2.636390 -8.493302 -0.112981 4.002534 6.00 -4.130383 -8.660609 2.030453 4.002534 6.00 -5.022040 -6.478545 3.171204 4.002534 6.00 -4.407838 -4.136468 2.177628 4.002534 6.00 0.075130 0.168220 2.910950 4.002534 8.00 -0.160515 2.219685 3.786771 3.637723 7.00 0.401584 2.471440 -0.987600 3.804019 1.00 4.313951 -0.676440 0.062413 2.999562 1.00 2.587072 -3.502437 0.095724 2.999562 1.00 2.817081 -1.766873 -2.710091 2.999562 1.00 -3.769737 -0.078758 -0.683556 2.999562 1.00 -1.994588 -1.515909 -3.069249 2.999562 1.00 -0.893334 -6.047576 -2.793439 2.999562 1.00 -1.967226 -10.179961 -1.023732 2.999562 1.00 -4.615665 -10.478329 2.793084 2.999562 1.00 -6.208092 -6.597232 4.814672 2.999562 1.00 -5.152850 -2.457730 3.055459 2.999562 1.00 0.197904 -1.527926 4.058160 2.999562 1.00 -1.000554 3.558842 -0.276296 2.999562 1.00 0.297979 2.496507 -2.892862 2.999562 1.00 2.031210 3.322753 -0.468635 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.693 GiB; user supplied 3.693 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3782 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.5382 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 384 Number of basis functions: 1156 Number of Cartesian functions: 1356 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.806 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1556420661E-07. Reciprocal condition number of the overlap matrix is 2.1450992755E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 685 685 ------------------------- Total 685 685 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -518.57948806967147 -5.18579e+02 0.00000e+00 @DF-RKS iter 1: -518.15684850774323 4.22640e-01 1.80701e-03 ADIIS/DIIS @DF-RKS iter 2: -519.66045570826884 -1.50361e+00 7.95872e-03 ADIIS/DIIS @DF-RKS iter 3: -550.93833713397862 -3.12779e+01 1.81870e-02 ADIIS/DIIS @DF-RKS iter 4: -580.94669507628987 -3.00084e+01 1.27258e-02 ADIIS/DIIS @DF-RKS iter 5: -582.18463991598901 -1.23794e+00 1.39299e-02 ADIIS/DIIS @DF-RKS iter 6: -596.08354267143875 -1.38989e+01 1.34188e-02 ADIIS/DIIS @DF-RKS iter 7: -597.60058664779228 -1.51704e+00 1.31522e-02 ADIIS/DIIS @DF-RKS iter 8: -599.21213113111276 -1.61154e+00 1.34528e-02 ADIIS/DIIS @DF-RKS iter 9: -599.77712059923567 -5.64989e-01 1.33766e-02 ADIIS/DIIS @DF-RKS iter 10: -600.30674066225447 -5.29620e-01 1.34533e-02 ADIIS/DIIS @DF-RKS iter 11: -600.58769639426976 -2.80956e-01 1.34116e-02 ADIIS/DIIS @DF-RKS iter 12: -629.58819742825870 -2.90005e+01 1.85300e-02 ADIIS/DIIS @DF-RKS iter 13: -652.34977567751480 -2.27616e+01 1.14438e-02 ADIIS/DIIS @DF-RKS iter 14: -662.31659038837904 -9.96681e+00 1.02559e-02 ADIIS/DIIS @DF-RKS iter 15: -678.38126946612499 -1.60647e+01 7.30166e-03 ADIIS/DIIS @DF-RKS iter 16: -682.81786509748872 -4.43660e+00 4.60028e-03 ADIIS/DIIS @DF-RKS iter 17: -680.77737283570173 2.04049e+00 5.98061e-03 ADIIS/DIIS @DF-RKS iter 18: -687.25770715882732 -6.48033e+00 2.78625e-03 ADIIS/DIIS @DF-RKS iter 19: -687.80867910938184 -5.50972e-01 1.89730e-03 ADIIS/DIIS @DF-RKS iter 20: -688.51343947987448 -7.04760e-01 1.30023e-03 ADIIS/DIIS @DF-RKS iter 21: -687.55998434792821 9.53455e-01 1.81636e-03 ADIIS/DIIS @DF-RKS iter 22: -688.81957101022522 -1.25959e+00 6.35329e-04 ADIIS/DIIS @DF-RKS iter 23: -687.66598793086314 1.15358e+00 1.83874e-03 ADIIS/DIIS @DF-RKS iter 24: -687.71186540173699 -4.58775e-02 1.83303e-03 ADIIS/DIIS @DF-RKS iter 25: -687.53677524147474 1.75090e-01 1.88096e-03 ADIIS/DIIS @DF-RKS iter 26: -687.52514944915811 1.16258e-02 1.87091e-03 ADIIS/DIIS @DF-RKS iter 27: -687.46579316442649 5.93563e-02 1.99783e-03 ADIIS/DIIS @DF-RKS iter 28: -687.51867898182218 -5.28858e-02 1.93517e-03 ADIIS/DIIS @DF-RKS iter 29: -687.58104563275879 -6.23667e-02 1.89310e-03 ADIIS/DIIS @DF-RKS iter 30: -687.57681790453591 4.22773e-03 1.88588e-03 ADIIS/DIIS @DF-RKS iter 31: -687.52217067105369 5.46472e-02 1.93415e-03 ADIIS/DIIS @DF-RKS iter 32: -687.53088749395101 -8.71682e-03 1.92733e-03 ADIIS/DIIS @DF-RKS iter 33: -676.82461385095667 1.07063e+01 6.41536e-03 ADIIS/DIIS @DF-RKS iter 34: -689.26228389215169 -1.24377e+01 1.40930e-03 ADIIS/DIIS @DF-RKS iter 35: -689.40240504065036 -1.40121e-01 9.20956e-04 ADIIS/DIIS @DF-RKS iter 36: -689.43142249926655 -2.90175e-02 7.54669e-04 ADIIS/DIIS @DF-RKS iter 37: -689.48483722457775 -5.34147e-02 1.16083e-03 ADIIS/DIIS @DF-RKS iter 38: -689.52082045402517 -3.59832e-02 1.15508e-03 ADIIS/DIIS @DF-RKS iter 39: -689.51281395952469 8.00649e-03 1.13157e-03 ADIIS/DIIS @DF-RKS iter 40: -689.48402844712268 2.87855e-02 9.85220e-04 ADIIS/DIIS @DF-RKS iter 41: -689.42007760140268 6.39508e-02 8.12793e-04 ADIIS/DIIS @DF-RKS iter 42: -689.44228405110357 -2.22064e-02 4.46007e-04 ADIIS/DIIS @DF-RKS iter 43: -689.41673497005615 2.55491e-02 2.68225e-04 ADIIS/DIIS @DF-RKS iter 44: -689.40025995194901 1.64750e-02 2.15744e-04 ADIIS/DIIS @DF-RKS iter 45: -689.38466079859177 1.55992e-02 2.28905e-04 ADIIS/DIIS @DF-RKS iter 46: -689.37324316744957 1.14176e-02 2.70353e-04 ADIIS/DIIS @DF-RKS iter 47: -689.37110605180612 2.13712e-03 3.12481e-04 ADIIS/DIIS @DF-RKS iter 48: -689.40304379418853 -3.19377e-02 2.44988e-04 ADIIS/DIIS @DF-RKS iter 49: -689.44762567614816 -4.45819e-02 3.47943e-04 ADIIS/DIIS @DF-RKS iter 50: -689.41316460686312 3.44611e-02 2.57014e-04 ADIIS/DIIS @DF-RKS iter 51: -689.39307915176073 2.00855e-02 2.24531e-04 ADIIS/DIIS @DF-RKS iter 52: -689.39901674180032 -5.93759e-03 2.18590e-04 ADIIS/DIIS @DF-RKS iter 53: -689.39451321172714 4.50353e-03 2.12046e-04 ADIIS/DIIS @DF-RKS iter 54: -689.39300181643068 1.51140e-03 2.10080e-04 ADIIS/DIIS @DF-RKS iter 55: -689.39252933404555 4.72482e-04 2.10534e-04 ADIIS/DIIS @DF-RKS iter 56: -689.36357276475576 2.89566e-02 2.42093e-04 ADIIS/DIIS @DF-RKS iter 57: -689.38728718075981 -2.37144e-02 2.23917e-04 ADIIS/DIIS @DF-RKS iter 58: -689.40750587828893 -2.02187e-02 2.39949e-04 ADIIS/DIIS @DF-RKS iter 59: -689.40851867892366 -1.01280e-03 2.28917e-04 ADIIS/DIIS @DF-RKS iter 60: -689.41140547733039 -2.88680e-03 2.40986e-04 ADIIS/DIIS @DF-RKS iter 61: -689.43302036587806 -2.16149e-02 3.27042e-04 ADIIS/DIIS @DF-RKS iter 62: -689.41952139716386 1.34990e-02 2.90093e-04 ADIIS/DIIS @DF-RKS iter 63: -689.42414154243170 -4.62015e-03 2.91682e-04 ADIIS/DIIS @DF-RKS iter 64: -689.41210821062396 1.20333e-02 2.45771e-04 ADIIS/DIIS @DF-RKS iter 65: -689.41630532321687 -4.19711e-03 2.61891e-04 ADIIS/DIIS @DF-RKS iter 66: -689.38071313757712 3.55922e-02 2.07442e-04 ADIIS/DIIS @DF-RKS iter 67: -689.33706563140686 4.36475e-02 3.07198e-04 ADIIS/DIIS @DF-RKS iter 68: -689.40353758343338 -6.64720e-02 2.26957e-04 ADIIS/DIIS @DF-RKS iter 69: -689.40924590877557 -5.70833e-03 2.44876e-04 ADIIS/DIIS @DF-RKS iter 70: -689.40491184829420 4.33406e-03 2.40016e-04 ADIIS/DIIS @DF-RKS iter 71: -689.39282005499342 1.20918e-02 2.24216e-04 ADIIS/DIIS @DF-RKS iter 72: -689.38629190425331 6.52815e-03 2.15281e-04 ADIIS/DIIS @DF-RKS iter 73: -689.39418075079345 -7.88885e-03 2.14716e-04 ADIIS/DIIS @DF-RKS iter 74: -689.39030614009062 3.87461e-03 2.05484e-04 ADIIS/DIIS @DF-RKS iter 75: -689.39147764838879 -1.17151e-03 2.16832e-04 ADIIS/DIIS @DF-RKS iter 76: -689.40781640614341 -1.63388e-02 2.29232e-04 ADIIS/DIIS @DF-RKS iter 77: -689.38949680028702 1.83196e-02 2.03451e-04 ADIIS/DIIS @DF-RKS iter 78: -689.33254639178517 5.69504e-02 3.23429e-04 ADIIS/DIIS @DF-RKS iter 79: -689.36276573982650 -3.02193e-02 2.51714e-04 ADIIS/DIIS @DF-RKS iter 80: -689.38661556221689 -2.38498e-02 2.12447e-04 ADIIS/DIIS @DF-RKS iter 81: -689.40975499532692 -2.31394e-02 2.38357e-04 ADIIS/DIIS @DF-RKS iter 82: -689.41818166681605 -8.42667e-03 2.61486e-04 ADIIS/DIIS @DF-RKS iter 83: -689.41562596949734 2.55570e-03 2.44242e-04 ADIIS/DIIS @DF-RKS iter 84: -689.41949953093570 -3.87356e-03 3.03957e-04 ADIIS/DIIS @DF-RKS iter 85: -689.42382800223447 -4.32847e-03 2.64868e-04 ADIIS/DIIS @DF-RKS iter 86: -688.33492878306924 1.08890e+00 1.74331e-03 ADIIS/DIIS @DF-RKS iter 87: -688.60226935857577 -2.67341e-01 1.69687e-03 ADIIS/DIIS @DF-RKS iter 88: -688.49212849884543 1.10141e-01 1.71327e-03 ADIIS/DIIS @DF-RKS iter 89: -688.43616521792251 5.59633e-02 1.72689e-03 ADIIS/DIIS @DF-RKS iter 90: -688.20115627857308 2.35009e-01 1.77425e-03 ADIIS/DIIS @DF-RKS iter 91: -688.10874139757470 9.24149e-02 1.75774e-03 ADIIS/DIIS @DF-RKS iter 92: -688.20721850924861 -9.84771e-02 1.77273e-03 ADIIS/DIIS @DF-RKS iter 93: -688.21045357258140 -3.23506e-03 1.78988e-03 ADIIS/DIIS @DF-RKS iter 94: -688.27067816919998 -6.02246e-02 1.82653e-03 ADIIS/DIIS @DF-RKS iter 95: -688.25189701988916 1.87811e-02 1.84285e-03 ADIIS/DIIS @DF-RKS iter 96: -689.04456330388371 -7.92666e-01 1.78924e-03 ADIIS/DIIS @DF-RKS iter 97: -689.27041620502825 -2.25853e-01 1.28329e-03 ADIIS/DIIS @DF-RKS iter 98: -689.34336139186212 -7.29452e-02 1.07663e-03 ADIIS/DIIS @DF-RKS iter 99: -689.43980721573564 -9.64458e-02 7.60259e-04 ADIIS/DIIS @DF-RKS iter 100: -689.49707276578999 -5.72656e-02 9.64945e-04 ADIIS/DIIS @DF-RKS iter 101: -689.48846671154524 8.60605e-03 9.43410e-04 ADIIS/DIIS @DF-RKS iter 102: -689.41080198888449 7.76647e-02 3.23471e-04 ADIIS/DIIS @DF-RKS iter 103: -689.39993814681884 1.08638e-02 2.27813e-04 ADIIS/DIIS @DF-RKS iter 104: -689.38536682962649 1.45713e-02 2.10336e-04 ADIIS/DIIS @DF-RKS iter 105: -689.36343450289291 2.19323e-02 2.29768e-04 ADIIS/DIIS @DF-RKS iter 106: -689.38992822148725 -2.64937e-02 2.14884e-04 ADIIS/DIIS @DF-RKS iter 107: -689.39423272221666 -4.30450e-03 2.42642e-04 ADIIS/DIIS @DF-RKS iter 108: -689.45158828407875 -5.73556e-02 3.99505e-04 ADIIS/DIIS @DF-RKS iter 109: -689.42743559118298 2.41527e-02 2.91444e-04 ADIIS/DIIS @DF-RKS iter 110: -689.42365515722190 3.78043e-03 2.69208e-04 ADIIS/DIIS @DF-RKS iter 111: -689.43356744793448 -9.91229e-03 3.24022e-04 ADIIS/DIIS @DF-RKS iter 112: -689.42786498194005 5.70247e-03 2.94044e-04 ADIIS/DIIS @DF-RKS iter 113: -689.42964823536659 -1.78325e-03 3.49695e-04 ADIIS/DIIS @DF-RKS iter 114: -689.43534706478044 -5.69883e-03 3.38201e-04 ADIIS/DIIS @DF-RKS iter 115: -689.42255080028906 1.27963e-02 2.84147e-04 ADIIS/DIIS @DF-RKS iter 116: -689.38495641590760 3.75944e-02 1.97896e-04 ADIIS/DIIS @DF-RKS iter 117: -689.40639716903661 -2.14408e-02 2.13655e-04 ADIIS/DIIS @DF-RKS iter 118: -689.42655242429487 -2.01553e-02 2.89134e-04 ADIIS/DIIS @DF-RKS iter 119: -689.43174458878229 -5.19216e-03 3.03624e-04 ADIIS/DIIS @DF-RKS iter 120: -689.45952613888403 -2.77816e-02 4.33109e-04 ADIIS/DIIS @DF-RKS iter 121: -689.44280773239461 1.67184e-02 3.49317e-04 ADIIS/DIIS @DF-RKS iter 122: -689.49998960303890 -5.71819e-02 6.52545e-04 ADIIS/DIIS @DF-RKS iter 123: -689.44783533271993 5.21543e-02 3.68837e-04 ADIIS/DIIS @DF-RKS iter 124: -689.52085826337589 -7.30229e-02 7.81346e-04 ADIIS/DIIS @DF-RKS iter 125: -689.51287464640336 7.98362e-03 7.16965e-04 ADIIS/DIIS @DF-RKS iter 126: -689.49519533848161 1.76793e-02 6.06002e-04 ADIIS/DIIS @DF-RKS iter 127: -689.38187907844258 1.13316e-01 2.07846e-04 ADIIS/DIIS @DF-RKS iter 128: -689.44140833459142 -5.95293e-02 3.33901e-04 ADIIS/DIIS @DF-RKS iter 129: -689.39768017079928 4.37282e-02 2.40133e-04 ADIIS/DIIS @DF-RKS iter 130: -689.43326651440543 -3.55863e-02 2.93971e-04 ADIIS/DIIS @DF-RKS iter 131: -689.46033967852372 -2.70732e-02 4.20833e-04 ADIIS/DIIS @DF-RKS iter 132: -689.43983048376595 2.05092e-02 3.20371e-04 ADIIS/DIIS @DF-RKS iter 133: -689.45142996738537 -1.15995e-02 3.84741e-04 ADIIS/DIIS @DF-RKS iter 134: -689.42836899304348 2.30610e-02 2.77968e-04 ADIIS/DIIS @DF-RKS iter 135: -689.46724455307572 -3.88756e-02 4.66584e-04 ADIIS/DIIS @DF-RKS iter 136: -689.50801155853435 -4.07670e-02 6.97469e-04 ADIIS/DIIS @DF-RKS iter 137: -689.47141021323296 3.66013e-02 4.76003e-04 ADIIS/DIIS @DF-RKS iter 138: -689.39134829466934 8.00619e-02 1.97262e-04 ADIIS/DIIS @DF-RKS iter 139: -689.38021648450353 1.11318e-02 2.05338e-04 ADIIS/DIIS @DF-RKS iter 140: -689.41016294936526 -2.99465e-02 2.55036e-04 ADIIS/DIIS @DF-RKS iter 141: -689.43266899142918 -2.25060e-02 3.15790e-04 ADIIS/DIIS @DF-RKS iter 142: -689.44062722757224 -7.95824e-03 3.48669e-04 ADIIS/DIIS @DF-RKS iter 143: -689.45023580288682 -9.60858e-03 4.02280e-04 ADIIS/DIIS @DF-RKS iter 144: -689.46185266231782 -1.16169e-02 4.70249e-04 ADIIS/DIIS @DF-RKS iter 145: -689.48321853989205 -2.13659e-02 5.76783e-04 ADIIS/DIIS @DF-RKS iter 146: -689.47345792849137 9.76061e-03 5.11834e-04 ADIIS/DIIS @DF-RKS iter 147: -689.46838703193714 5.07090e-03 4.95111e-04 ADIIS/DIIS @DF-RKS iter 148: -689.48545587973308 -1.70688e-02 5.76912e-04 ADIIS/DIIS @DF-RKS iter 149: -689.44328322883712 4.21727e-02 3.50440e-04 ADIIS/DIIS @DF-RKS iter 150: -689.37865844942530 6.46248e-02 2.09754e-04 ADIIS/DIIS @DF-RKS iter 151: -689.40339402521977 -2.47356e-02 2.19950e-04 ADIIS/DIIS @DF-RKS iter 152: -689.50224884599265 -9.88548e-02 6.80098e-04 ADIIS/DIIS @DF-RKS iter 153: -689.47972755522937 2.25213e-02 5.24007e-04 ADIIS/DIIS @DF-RKS iter 154: -689.49715174144831 -1.74242e-02 6.23528e-04 ADIIS/DIIS @DF-RKS iter 155: -689.45282284812595 4.43289e-02 3.92822e-04 ADIIS/DIIS @DF-RKS iter 156: -689.50748363336095 -5.46608e-02 6.69924e-04 ADIIS/DIIS @DF-RKS iter 157: -689.51046323600053 -2.97960e-03 6.87467e-04 ADIIS/DIIS @DF-RKS iter 158: -689.54288606570617 -3.24228e-02 8.92035e-04 ADIIS/DIIS @DF-RKS iter 159: -689.56822847326873 -2.53424e-02 9.31211e-04 ADIIS/DIIS @DF-RKS iter 160: -689.41131041938593 1.56918e-01 2.19992e-04 ADIIS/DIIS @DF-RKS iter 161: -689.37948747120913 3.18229e-02 2.04596e-04 ADIIS/DIIS @DF-RKS iter 162: -689.40352156116023 -2.40341e-02 2.02389e-04 ADIIS/DIIS @DF-RKS iter 163: -689.44122337332669 -3.77018e-02 3.32448e-04 ADIIS/DIIS @DF-RKS iter 164: -689.47553629310607 -3.43129e-02 5.05836e-04 ADIIS/DIIS @DF-RKS iter 165: -689.48276330823160 -7.22702e-03 5.42205e-04 ADIIS/DIIS @DF-RKS iter 166: -689.52724916501484 -4.44859e-02 7.95219e-04 ADIIS/DIIS @DF-RKS iter 167: -689.47971438207355 4.75348e-02 5.30290e-04 ADIIS/DIIS @DF-RKS iter 168: -689.48189397934107 -2.17960e-03 5.44182e-04 ADIIS/DIIS @DF-RKS iter 169: -689.48011824851187 1.77573e-03 5.35903e-04 ADIIS/DIIS @DF-RKS iter 170: -689.49353693218404 -1.34187e-02 6.52541e-04 ADIIS/DIIS @DF-RKS iter 171: -689.43240835965753 6.11286e-02 3.23522e-04 ADIIS/DIIS @DF-RKS iter 172: -689.38326262747353 4.91457e-02 2.00777e-04 ADIIS/DIIS @DF-RKS iter 173: -689.37255204417352 1.07106e-02 2.16581e-04 ADIIS/DIIS @DF-RKS iter 174: -689.37911301857753 -6.56097e-03 2.11021e-04 ADIIS/DIIS @DF-RKS iter 175: -689.38691308531281 -7.80007e-03 2.10665e-04 ADIIS/DIIS @DF-RKS iter 176: -689.39033399078596 -3.42091e-03 2.11916e-04 ADIIS/DIIS @DF-RKS iter 177: -689.41993843096134 -2.96044e-02 2.74465e-04 ADIIS/DIIS @DF-RKS iter 178: -689.41815389907151 1.78453e-03 2.62352e-04 ADIIS/DIIS @DF-RKS iter 179: -689.41468136472622 3.47253e-03 2.52813e-04 ADIIS/DIIS @DF-RKS iter 180: -689.43418634870761 -1.95050e-02 3.32554e-04 ADIIS/DIIS @DF-RKS iter 181: -689.43141974183959 2.76661e-03 3.17275e-04 ADIIS/DIIS @DF-RKS iter 182: -689.43334625409796 -1.92651e-03 3.13409e-04 ADIIS/DIIS @DF-RKS iter 183: -689.37746910611827 5.58771e-02 2.15679e-04 ADIIS/DIIS @DF-RKS iter 184: -689.39795985787396 -2.04908e-02 2.00526e-04 ADIIS/DIIS @DF-RKS iter 185: -689.39196171072365 5.99815e-03 1.96579e-04 ADIIS/DIIS @DF-RKS iter 186: -689.39140316245027 5.58548e-04 1.95273e-04 ADIIS/DIIS @DF-RKS iter 187: -689.39455065780317 -3.14750e-03 2.00730e-04 ADIIS/DIIS @DF-RKS iter 188: -689.37966563297618 1.48850e-02 2.06407e-04 ADIIS/DIIS @DF-RKS iter 189: -689.38510796167145 -5.44233e-03 1.98547e-04 ADIIS/DIIS @DF-RKS iter 190: -689.39815348165621 -1.30455e-02 2.08196e-04 ADIIS/DIIS @DF-RKS iter 191: -689.41515595255487 -1.70025e-02 2.45455e-04 ADIIS/DIIS @DF-RKS iter 192: -689.42720377740329 -1.20478e-02 3.20676e-04 ADIIS/DIIS @DF-RKS iter 193: -689.40719865534686 2.00051e-02 2.54730e-04 ADIIS/DIIS @DF-RKS iter 194: -689.40323784429381 3.96081e-03 2.02525e-04 ADIIS/DIIS @DF-RKS iter 195: -689.43510634734002 -3.18685e-02 3.36951e-04 ADIIS/DIIS @DF-RKS iter 196: -689.41579945988417 1.93069e-02 2.54671e-04 ADIIS/DIIS @DF-RKS iter 197: -689.40552639303905 1.02731e-02 2.21926e-04 ADIIS/DIIS @DF-RKS iter 198: -689.39833893695493 7.18746e-03 2.12872e-04 ADIIS/DIIS @DF-RKS iter 199: -689.36573826041820 3.26007e-02 2.68697e-04 ADIIS/DIIS @DF-RKS iter 200: -689.38093188202220 -1.51936e-02 2.37399e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy raise e File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm) psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations. ids : {138468258} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Monday, 30 September 2024 11:46AM Process ID: 689 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-m6b75 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467764', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 9, 1.0], [0, 10, 1.0], [0, 11, 1.0], [1, 2, 2.0], [1, 3, 2.0], [1, 4, 1.0], [4, 5, 1.0], [4, 7, 1.0], [4, 12, 1.0], [5, 6, 1.0], [5, 13, 1.0], [5, 14, 1.0], [6, 7, 1.0], [6, 8, 1.0], [6, 15, 1.0], [7, 16, 1.0], [7, 17, 1.0], [8, 18, 1.0], [8, 19, 1.0], [8, 20, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:14][C:6]1([C:7]([C:8]([C:5]1([H:13])[S:2](=[O:3])(=[O:4])[C:1]([H:10])([H:11])[H:12])([H:17])[H:18])([H:16])[N+:9]([H:19])([H:20])[H:21])[H:15]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [1.05257501, -5.81185106, -0.55141877, -0.80037763, -3.96659121, -2.65006458, -3.37057582, -4.77992094, -2.42071512, 0.47122197, -3.8975805, -5.03719032, -0.76859117, -0.77741748, -1.52829493, 1.72527045, 0.6696352, -1.10041981, 0.30701193, 2.07352059, 1.01050452, -1.6164489, -0.09709488, 1.17632565, 1.77687108, 2.69897946, 3.37834028, 2.99422743, -5.18015847, -0.55624581, 0.24218192, -5.80702813, 1.32271448, 0.97138989, -7.71272166, -1.30414395, -1.93362951, 0.17075701, -2.91871462, 3.2071849, -0.53802802, -0.35862587, 2.46502527, 1.77108885, -2.64958108, -0.5203916, 3.83129282, 0.38832169, -3.57693142, 0.38538568, 1.46626835, -1.05747707, -1.51630039, 2.54674528, 2.63217123, 1.15674812, 4.11320993, 0.63966933, 3.4199348, 4.73711265, 3.14084093, 3.99486061, 3.03260083], 'id': 123357361, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:14][C:6]1([C:7]([C:8]([C:5]1([H:13])[S:2](=[O:3])(=[O:4])[C:1]([H:10])([H:11])[H:12])([H:17])[H:18])([H:16])[N+:9]([H:19])([H:20])[H:21])[H:15]', 'molecular_formula': 'C5H12NO2S', 'molecule_hash': '74e6fe1ffdf9d67b8e327a26a268f476c76c4b1e'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C5H12NO2S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'S', 'O', 'O', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-m6b75 *** at Mon Sep 30 11:46:25 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1, 5-8 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 2 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3-4 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-21 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.052575010000 -5.811851060000 -0.551418770000 12.000000000000 S -0.800377630000 -3.966591210000 -2.650064580000 31.972071174400 O -3.370575820000 -4.779920940000 -2.420715120000 15.994914619570 O 0.471221970000 -3.897580500000 -5.037190320000 15.994914619570 C -0.768591170000 -0.777417480000 -1.528294930000 12.000000000000 C 1.725270450000 0.669635200000 -1.100419810000 12.000000000000 C 0.307011930000 2.073520590000 1.010504520000 12.000000000000 C -1.616448900000 -0.097094880000 1.176325650000 12.000000000000 N 1.776871080000 2.698979460000 3.378340280000 14.003074004430 H 2.994227430000 -5.180158470000 -0.556245810000 1.007825032230 H 0.242181920000 -5.807028130000 1.322714480000 1.007825032230 H 0.971389890000 -7.712721660000 -1.304143950000 1.007825032230 H -1.933629510000 0.170757010000 -2.918714620000 1.007825032230 H 3.207184900000 -0.538028020000 -0.358625870000 1.007825032230 H 2.465025270000 1.771088850000 -2.649581080000 1.007825032230 H -0.520391600000 3.831292820000 0.388321690000 1.007825032230 H -3.576931420000 0.385385680000 1.466268350000 1.007825032230 H -1.057477070000 -1.516300390000 2.546745280000 1.007825032230 H 2.632171230000 1.156748120000 4.113209930000 1.007825032230 H 0.639669330000 3.419934800000 4.737112650000 1.007825032230 H 3.140840930000 3.994860610000 3.032600830000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.09519 B = 0.02036 C = 0.02012 [cm^-1] Rotational constants: A = 2853.65105 B = 610.32132 C = 603.10656 [MHz] Nuclear repulsion = 617.154797613491951 Charge = 1 Multiplicity = 1 Electrons = 80 Nalpha = 40 Nbeta = 40 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 207 Number of basis functions: 557 Number of Cartesian functions: 624 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1130545 Total Blocks = 7615 Max Points = 256 Max Functions = 488 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 5-8 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3-4 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-21 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 0.556999 -3.075499 -0.291798 2.118050 16.00 -0.423542 -2.099030 -1.402354 2.219250 8.00 -1.783632 -2.529425 -1.280987 1.925000 8.00 0.249360 -2.062511 -2.665566 1.925000 6.00 -0.406721 -0.411392 -0.808739 2.118050 6.00 0.912974 0.354356 -0.582317 2.118050 6.00 0.162464 1.097260 0.534736 2.118050 6.00 -0.855388 -0.051380 0.622485 2.118050 7.00 0.940280 1.428238 1.787741 2.013000 1.00 1.584477 -2.741222 -0.294353 1.587300 1.00 0.128157 -3.072947 0.699950 1.587300 1.00 0.514037 -4.081397 -0.690123 1.587300 1.00 -1.023233 0.090361 -1.544517 1.587300 1.00 1.697169 -0.284712 -0.189777 1.587300 1.00 1.304435 0.937220 -1.402098 1.587300 1.00 -0.275379 2.027433 0.205491 1.587300 1.00 -1.892831 0.203937 0.775916 1.587300 1.00 -0.559593 -0.802392 1.347680 1.587300 1.00 1.392885 0.612125 2.176617 1.587300 1.00 0.338498 1.809752 2.506772 1.587300 1.00 1.662061 2.113989 1.604783 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.052575 -5.811851 -0.551419 4.002534 16.00 -0.800378 -3.966591 -2.650065 4.193775 8.00 -3.370576 -4.779921 -2.420715 3.637723 8.00 0.471222 -3.897581 -5.037190 3.637723 6.00 -0.768591 -0.777417 -1.528295 4.002534 6.00 1.725270 0.669635 -1.100420 4.002534 6.00 0.307012 2.073521 1.010505 4.002534 6.00 -1.616449 -0.097095 1.176326 4.002534 7.00 1.776871 2.698979 3.378340 3.804019 1.00 2.994227 -5.180158 -0.556246 2.999562 1.00 0.242182 -5.807028 1.322714 2.999562 1.00 0.971390 -7.712722 -1.304144 2.999562 1.00 -1.933630 0.170757 -2.918715 2.999562 1.00 3.207185 -0.538028 -0.358626 2.999562 1.00 2.465025 1.771089 -2.649581 2.999562 1.00 -0.520392 3.831293 0.388322 2.999562 1.00 -3.576931 0.385386 1.466268 2.999562 1.00 -1.057477 -1.516300 2.546745 2.999562 1.00 2.632171 1.156748 4.113210 2.999562 1.00 0.639669 3.419935 4.737113 2.999562 1.00 3.140841 3.994861 3.032601 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 2.081 GiB; user supplied 2.081 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2131 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.7891 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 310 Number of basis functions: 950 Number of Cartesian functions: 1119 Spherical Harmonics?: true Max angular momentum: 4 Cached 20.0% of DFT collocation blocks in 2.363 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9030237171E-07. Reciprocal condition number of the overlap matrix is 3.7623275631E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 557 557 ------------------------- Total 557 557 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -800.96151747215390 -8.00962e+02 0.00000e+00 @DF-RKS iter 1: -799.89439527867285 1.06712e+00 2.27183e-03 DIIS/ADIIS @DF-RKS iter 2: -807.75738951037670 -7.86299e+00 2.96930e-02 DIIS/ADIIS @DF-RKS iter 3: -972.55040010715447 -1.64793e+02 7.67209e-02 DIIS/ADIIS @DF-RKS iter 4: -1332.93947235818496 -3.60389e+02 9.86082e-02 DIIS/ADIIS @DF-RKS iter 5: -1576.35134485112530 -2.43412e+02 5.19601e-02 DIIS/ADIIS @DF-RKS iter 6: -1635.19577317396102 -5.88444e+01 3.28076e-02 DIIS/ADIIS Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 440, in scf_iterate for engine_used in self.diis(Dnorm): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py", line 117, in _RHF_diis return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py", line 409, in extrapolate coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py", line 290, in adiis_coefficients raise Exception("ADIIS minimization failed. File a bug, and includ --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-30 20:35 UTC

All errored tasks will be restarted. Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD/ddx-water 664 24 126 195 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Monday, 30 September 2024 12:57PM Process ID: 2161 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-5cqz8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467628', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 13, 1.0], [2, 3, 1.0], [2, 10, 1.0], [3, 4, 2.0], [3, 6, 1.0], [4, 5, 1.0], [5, 14, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 15, 1.0], [10, 11, 2.0], [10, 16, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([n:5][c:6]1[H:15])[S:7][C:8]([H:16])([F:9])[F:10])[C:11](=[O:12])[H:17])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [3.05111161, -1.08118903, 5.53055961, 2.47252231, 0.09395821, 3.27663852, 0.54246084, -0.84828675, 1.76537933, -0.72892488, -3.00062727, 2.61977269, -0.17593055, -4.12915319, 4.76661404, 1.65163747, -3.18861638, 6.18438748, -3.17444502, -4.39276401, 0.76225576, -4.53816104, -6.55179367, 3.03305724, -6.17981483, -7.95198532, 1.72341259, -5.82054686, -5.32832345, 4.81409958, -0.06294444, 0.48521665, -0.63200192, 1.09670367, 2.27267136, -1.35494875, 4.52387776, -0.39603477, 6.74455091, 3.47348408, 1.74371957, 2.65060467, 2.01309761, -4.17565712, 7.9230485, -3.14840826, -7.73999508, 3.90237228, -1.64915073, -0.2354277, -1.7274866], 'id': 123357040, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([n:5][c:6]1[H:15])[S:7][C:8]([H:16])([F:9])[F:10])[C:11](=[O:12])[H:17])[H:14]', 'molecular_formula': 'C7F2H5NOS', 'molecule_hash': '30396d48043dbf2f5ebe92f6fc1c935262f7c93f'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7F2H5NOS', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'N', 'C', 'S', 'C', 'F', 'F', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-5cqz8 *** at Mon Sep 30 12:57:04 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-4, 6, 8, 11 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-10 entry F line 257 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 12 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-17 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 3.051111610000 -1.081189030000 5.530559610000 12.000000000000 C 2.472522310000 0.093958210000 3.276638520000 12.000000000000 C 0.542460840000 -0.848286750000 1.765379330000 12.000000000000 C -0.728924880000 -3.000627270000 2.619772690000 12.000000000000 N -0.175930550000 -4.129153190000 4.766614040000 14.003074004430 C 1.651637470000 -3.188616380000 6.184387480000 12.000000000000 S -3.174445020000 -4.392764010000 0.762255760000 31.972071174400 C -4.538161040000 -6.551793670000 3.033057240000 12.000000000000 F -6.179814830000 -7.951985320000 1.723412590000 18.998403162730 F -5.820546860000 -5.328323450000 4.814099580000 18.998403162730 C -0.062944440000 0.485216650000 -0.632001920000 12.000000000000 O 1.096703670000 2.272671360000 -1.354948750000 15.994914619570 H 4.523877760000 -0.396034770000 6.744550910000 1.007825032230 H 3.473484080000 1.743719570000 2.650604670000 1.007825032230 H 2.013097610000 -4.175657120000 7.923048500000 1.007825032230 H -3.148408260000 -7.739995080000 3.902372280000 1.007825032230 H -1.649150730000 -0.235427700000 -1.727486600000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03370 B = 0.00957 C = 0.00769 [cm^-1] Rotational constants: A = 1010.20399 B = 286.95575 C = 230.44071 [MHz] Nuclear repulsion = 780.147328792416602 Charge = 0 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 198 Number of basis functions: 552 Number of Cartesian functions: 630 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 925373 Total Blocks = 6308 Max Points = 256 Max Functions = 455 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4, 6, 8, 11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-10 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-17 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.614579 -0.572141 2.926646 2.118050 6.00 1.308402 0.049721 1.733922 2.118050 6.00 0.287058 -0.448894 0.934199 2.118050 6.00 -0.385730 -1.587864 1.386324 2.118050 7.00 -0.093098 -2.185054 2.522384 2.013000 6.00 0.874009 -1.687343 3.272637 2.118050 16.00 -1.679844 -2.324551 0.403368 2.219250 6.00 -2.401491 -3.467060 1.605025 2.118050 9.00 -3.270217 -4.208009 0.911991 1.850200 9.00 -3.080101 -2.819627 2.547512 1.850200 6.00 -0.033309 0.256766 -0.334441 2.118050 8.00 0.580351 1.202646 -0.717008 1.925000 1.00 2.393933 -0.209573 3.569063 1.587300 1.00 1.838089 0.922737 1.402640 1.587300 1.00 1.065285 -2.209663 4.192697 1.587300 1.00 -1.666066 -4.095829 2.065046 1.587300 1.00 -0.872693 -0.124583 -0.914147 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 3.051112 -1.081189 5.530560 4.002534 6.00 2.472522 0.093958 3.276639 4.002534 6.00 0.542461 -0.848287 1.765379 4.002534 6.00 -0.728925 -3.000627 2.619773 4.002534 7.00 -0.175931 -4.129153 4.766614 3.804019 6.00 1.651637 -3.188616 6.184387 4.002534 16.00 -3.174445 -4.392764 0.762256 4.193775 6.00 -4.538161 -6.551794 3.033057 4.002534 9.00 -6.179815 -7.951985 1.723413 3.496371 9.00 -5.820547 -5.328323 4.814100 3.496371 6.00 -0.062944 0.485217 -0.632002 4.002534 8.00 1.096704 2.272671 -1.354949 3.637723 1.00 4.523878 -0.396035 6.744551 2.999562 1.00 3.473484 1.743720 2.650605 2.999562 1.00 2.013098 -4.175657 7.923049 2.999562 1.00 -3.148408 -7.739995 3.902372 2.999562 1.00 -1.649151 -0.235428 -1.727487 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 2.167 GiB; user supplied 2.167 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2218 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 12.4842 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 343 Number of basis functions: 1051 Number of Cartesian functions: 1250 Spherical Harmonics?: true Max angular momentum: 4 Cached 25.0% of DFT collocation blocks in 2.326 [GiB]. Minimum eigenvalue in the overlap matrix is 7.9895594112E-07. Reciprocal condition number of the overlap matrix is 4.9201103316E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 552 552 ------------------------- Total 552 552 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -996.77790778862766 -9.96778e+02 0.00000e+00 @DF-RKS iter 1: -996.55271892583539 2.25189e-01 1.91105e-03 ADIIS/DIIS @DF-RKS iter 2: -994.21340696447601 2.33931e+00 8.31707e-03 ADIIS/DIIS @DF-RKS iter 3: -1000.71292345273685 -6.49952e+00 7.35200e-03 ADIIS/DIIS @DF-RKS iter 4: -1011.65558402795330 -1.09427e+01 1.08029e-02 ADIIS/DIIS @DF-RKS iter 5: -1016.59043520076557 -4.93485e+00 9.64946e-03 ADIIS/DIIS @DF-RKS iter 6: -1019.51328619249784 -2.92285e+00 9.97943e-03 ADIIS/DIIS @DF-RKS iter 7: -1019.42861580808847 8.46704e-02 8.88372e-03 ADIIS/DIIS @DF-RKS iter 8: -1019.98609067776954 -5.57475e-01 9.05352e-03 ADIIS/DIIS @DF-RKS iter 9: -1020.18073144554796 -1.94641e-01 9.03091e-03 ADIIS/DIIS @DF-RKS iter 10: -1020.56322095360883 -3.82490e-01 8.95797e-03 ADIIS/DIIS @DF-RKS iter 11: -1021.12601154382139 -5.62791e-01 8.83405e-03 ADIIS/DIIS @DF-RKS iter 12: -1038.13878091838023 -1.70128e+01 1.33768e-02 ADIIS/DIIS @DF-RKS iter 13: -1058.36150263730860 -2.02227e+01 1.32689e-02 ADIIS/DIIS @DF-RKS iter 14: -1064.67078799503815 -6.30929e+00 1.09096e-02 ADIIS/DIIS @DF-RKS iter 15: -1065.76465798941899 -1.09387e+00 1.43140e-02 ADIIS/DIIS @DF-RKS iter 16: -1073.15610337394696 -7.39145e+00 1.09172e-02 ADIIS/DIIS @DF-RKS iter 17: -1074.07489925810319 -9.18796e-01 1.11997e-02 ADIIS/DIIS @DF-RKS iter 18: -1074.55476697269478 -4.79868e-01 1.19754e-02 ADIIS/DIIS @DF-RKS iter 19: -1077.93815484136030 -3.38339e+00 1.07372e-02 ADIIS/DIIS @DF-RKS iter 20: -1076.61029832144413 1.32786e+00 1.21245e-02 ADIIS/DIIS @DF-RKS iter 21: -1076.56846064397291 4.18377e-02 1.17848e-02 ADIIS/DIIS @DF-RKS iter 22: -1054.03737347943797 2.25311e+01 2.47661e-02 ADIIS/DIIS @DF-RKS iter 23: -1078.96753408578502 -2.49302e+01 2.31167e-02 ADIIS/DIIS @DF-RKS iter 24: -1088.79670161016270 -9.82917e+00 1.92779e-02 ADIIS/DIIS @DF-RKS iter 25: -1087.96347439071701 8.33227e-01 1.99869e-02 ADIIS/DIIS @DF-RKS iter 26: -1091.90135475380680 -3.93788e+00 1.78804e-02 ADIIS/DIIS @DF-RKS iter 27: -1089.35702523054169 2.54433e+00 2.14323e-02 ADIIS/DIIS @DF-RKS iter 28: -1093.99096848049567 -4.63394e+00 2.01664e-02 ADIIS/DIIS @DF-RKS iter 29: -1092.81987139687226 1.17110e+00 2.03278e-02 ADIIS/DIIS @DF-RKS iter 30: -1093.80371470514933 -9.83843e-01 2.02430e-02 ADIIS/DIIS @DF-RKS iter 31: -1096.69752756330536 -2.89381e+00 1.98385e-02 ADIIS/DIIS @DF-RKS iter 32: -1101.57137242484305 -4.87384e+00 1.83675e-02 ADIIS/DIIS @DF-RKS iter 33: -1123.04531134317858 -2.14739e+01 1.21090e-02 ADIIS/DIIS @DF-RKS iter 34: -1122.35202023953002 6.93291e-01 1.78812e-02 ADIIS/DIIS @DF-RKS iter 35: -1142.11416115632892 -1.97621e+01 1.14349e-02 ADIIS/DIIS @DF-RKS iter 36: -1144.69847110223327 -2.58431e+00 1.22417e-02 ADIIS/DIIS @DF-RKS iter 37: -1152.74614774564816 -8.04768e+00 7.79793e-03 ADIIS/DIIS @DF-RKS iter 38: -1150.83115673995076 1.91499e+00 8.05968e-03 ADIIS/DIIS @DF-RKS iter 39: -1159.29625729286499 -8.46510e+00 3.05011e-03 ADIIS/DIIS @DF-RKS iter 40: -1159.58211090543796 -2.85854e-01 2.95603e-03 ADIIS/DIIS @DF-RKS iter 41: -1159.57248345133917 9.62745e-03 3.11579e-03 ADIIS/DIIS @DF-RKS iter 42: -1161.18625220140802 -1.61377e+00 1.53600e-03 ADIIS/DIIS @DF-RKS iter 43: -1161.09580529989717 9.04469e-02 1.95183e-03 ADIIS/DIIS Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 440, in scf_iterate for engine_used in self.diis(Dnorm): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py", line 117, in _RHF_diis return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py", line 409, in extrapolate coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py", line 290, in adiis_coefficients raise Exception("ADIIS minimization failed. File a bug, and include your entire input and output files.") Exception: ADIIS minimization failed. File a bug, and include your entire input and output files. ids : {138467628} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Monday, 30 September 2024 12:54PM Process ID: 2179 Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-844vr PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138467514', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 10, 1.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 13, 1.0], [1, 14, 1.0], [2, 3, 1.0], [2, 15, 1.0], [2, 16, 1.0], [3, 4, 1.0], [3, 17, 1.0], [3, 18, 1.0], [4, 5, 1.0], [4, 19, 1.0], [4, 20, 1.0], [5, 6, 1.0], [5, 7, 1.0], [5, 8, 1.0], [6, 21, 1.0], [6, 22, 1.0], [6, 23, 1.0], [7, 24, 1.0], [7, 25, 1.0], [7, 26, 1.0], [8, 9, 1.0], [9, 27, 1.0], [9, 28, 1.0], [9, 29, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][C:1]([H:12])([H:13])[C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:9][C:10]([H:28])([H:29])[H:30]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.69178002, -4.40047199, -3.8263507, -4.78357709, -2.05420148, -2.40823851, -1.98257135, -2.17365459, -1.70373337, -1.06222397, 0.17004707, -0.27899557, 1.74499599, -0.00455141, 0.41145425, 2.89534303, 2.26649616, 1.82522709, 2.8317917, 4.68956346, 0.23949055, 1.5789409, 2.71931894, 4.35545277, 5.4081969, 1.65883865, 2.54820793, 7.30376819, 1.47936088, 0.72751912, -7.68312297, -4.25967657, -4.29938737, -4.65038311, -4.65769435, -5.57685342, -5.43639009, -6.09466643, -2.69539404, -5.12509697, -0.38662078, -3.56157193, -5.90492402, -1.81336476, -0.70190313, -0.86436212, -2.41627605, -3.41376288, -1.64357408, -3.84567114, -0.55410843, -2.19739858, 0.40105422, 1.41591416, -1.40506892, 1.82926141, -1.44148055, 2.80593973, -0.31080566, -1.31976592, 2.05394404, -1.66417609, 1.58147912, 3.92552201, 6.15759714, 1.16297889, 0.91183023, 5.37079072, 0.03115727, 3.59458675, 4.40540077, -1.64278164, 2.56672844, 4.18740646, 5.38742246, -0.36845559, 3.30211977, 4.1083724, 1.61610204, 1.01343551, 5.49073765, 8.99370813, 0.87765326, 1.70852655, 7.69044416, 3.28190079, -0.17355118, 6.88210798, 0.09678881, -0.72827096], 'id': 89815532, 'identifiers': {'molecular_formula': 'C9H20O', 'molecule_hash': '08a8776df02412366d161cbeba4adef779c1d6fc'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C9H20O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-844vr *** at Mon Sep 30 12:54:12 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-8, 10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11-30 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -5.691780020000 -4.400471990000 -3.826350700000 12.000000000000 C -4.783577090000 -2.054201480000 -2.408238510000 12.000000000000 C -1.982571350000 -2.173654590000 -1.703733370000 12.000000000000 C -1.062223970000 0.170047070000 -0.278995570000 12.000000000000 C 1.744995990000 -0.004551410000 0.411454250000 12.000000000000 C 2.895343030000 2.266496160000 1.825227090000 12.000000000000 C 2.831791700000 4.689563460000 0.239490550000 12.000000000000 C 1.578940900000 2.719318940000 4.355452770000 12.000000000000 O 5.408196900000 1.658838650000 2.548207930000 15.994914619570 C 7.303768190000 1.479360880000 0.727519120000 12.000000000000 H -7.683122970000 -4.259676570000 -4.299387370000 1.007825032230 H -4.650383110000 -4.657694350000 -5.576853420000 1.007825032230 H -5.436390090000 -6.094666430000 -2.695394040000 1.007825032230 H -5.125096970000 -0.386620780000 -3.561571930000 1.007825032230 H -5.904924020000 -1.813364760000 -0.701903130000 1.007825032230 H -0.864362120000 -2.416276050000 -3.413762880000 1.007825032230 H -1.643574080000 -3.845671140000 -0.554108430000 1.007825032230 H -2.197398580000 0.401054220000 1.415914160000 1.007825032230 H -1.405068920000 1.829261410000 -1.441480550000 1.007825032230 H 2.805939730000 -0.310805660000 -1.319765920000 1.007825032230 H 2.053944040000 -1.664176090000 1.581479120000 1.007825032230 H 3.925522010000 6.157597140000 1.162978890000 1.007825032230 H 0.911830230000 5.370790720000 0.031157270000 1.007825032230 H 3.594586750000 4.405400770000 -1.642781640000 1.007825032230 H 2.566728440000 4.187406460000 5.387422460000 1.007825032230 H -0.368455590000 3.302119770000 4.108372400000 1.007825032230 H 1.616102040000 1.013435510000 5.490737650000 1.007825032230 H 8.993708130000 0.877653260000 1.708526550000 1.007825032230 H 7.690444160000 3.281900790000 -0.173551180000 1.007825032230 H 6.882107980000 0.096788810000 -0.728270960000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.08881 B = 0.01515 C = 0.01440 [cm^-1] Rotational constants: A = 2662.52387 B = 454.17983 C = 431.68289 [MHz] Nuclear repulsion = 574.679333822077751 Charge = 0 Multiplicity = 1 Electrons = 82 Nalpha = 41 Nbeta = 41 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 271 Number of basis functions: 713 Number of Cartesian functions: 793 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1607449 Total Blocks = 10661 Max Points = 256 Max Functions = 562 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-8, 10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -3.011960 -2.328629 -2.024818 2.118050 6.00 -2.531360 -1.087037 -1.274385 2.118050 6.00 -1.049132 -1.150248 -0.901577 2.118050 6.00 -0.562105 0.089985 -0.147638 2.118050 6.00 0.923412 -0.002409 0.217732 2.118050 6.00 1.532150 1.199378 0.965869 2.118050 6.00 1.498520 2.481610 0.126733 2.118050 6.00 0.835540 1.439002 2.304806 2.118050 8.00 2.861895 0.877820 1.348454 1.925000 6.00 3.864988 0.782844 0.384987 2.118050 1.00 -4.065734 -2.254124 -2.275138 1.587300 1.00 -2.460877 -2.464746 -2.951144 1.587300 1.00 -2.876814 -3.225159 -1.426341 1.587300 1.00 -2.712085 -0.204591 -1.884703 1.587300 1.00 -3.124751 -0.959591 -0.371431 1.587300 1.00 -0.457401 -1.278638 -1.806486 1.587300 1.00 -0.869742 -2.035042 -0.293222 1.587300 1.00 -1.162813 0.212229 0.749270 1.587300 1.00 -0.743530 0.968003 -0.762799 1.587300 1.00 1.484839 -0.164471 -0.698390 1.587300 1.00 1.086900 -0.880644 0.836883 1.587300 1.00 2.077297 3.258460 0.615422 1.587300 1.00 0.482520 2.842100 0.016488 1.587300 1.00 1.902173 2.331238 -0.869323 1.587300 1.00 1.358254 2.215880 2.850901 1.587300 1.00 -0.194978 1.747407 2.174057 1.587300 1.00 0.855204 0.536287 2.905573 1.587300 1.00 4.759265 0.464434 0.904113 1.587300 1.00 4.069608 1.736707 -0.091839 1.587300 1.00 3.641855 0.051218 -0.385384 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -5.691780 -4.400472 -3.826351 4.002534 6.00 -4.783577 -2.054201 -2.408239 4.002534 6.00 -1.982571 -2.173655 -1.703733 4.002534 6.00 -1.062224 0.170047 -0.278996 4.002534 6.00 1.744996 -0.004551 0.411454 4.002534 6.00 2.895343 2.266496 1.825227 4.002534 6.00 2.831792 4.689563 0.239491 4.002534 6.00 1.578941 2.719319 4.355453 4.002534 8.00 5.408197 1.658839 2.548208 3.637723 6.00 7.303768 1.479361 0.727519 4.002534 1.00 -7.683123 -4.259677 -4.299387 2.999562 1.00 -4.650383 -4.657694 -5.576853 2.999562 1.00 -5.436390 -6.094666 -2.695394 2.999562 1.00 -5.125097 -0.386621 -3.561572 2.999562 1.00 -5.904924 -1.813365 -0.701903 2.999562 1.00 -0.864362 -2.416276 -3.413763 2.999562 1.00 -1.643574 -3.845671 -0.554108 2.999562 1.00 -2.197399 0.401054 1.415914 2.999562 1.00 -1.405069 1.829261 -1.441481 2.999562 1.00 2.805940 -0.310806 -1.319766 2.999562 1.00 2.053944 -1.664176 1.581479 2.999562 1.00 3.925522 6.157597 1.162979 2.999562 1.00 0.911830 5.370791 0.031157 2.999562 1.00 3.594587 4.405401 -1.642782 2.999562 1.00 2.566728 4.187406 5.387422 2.999562 1.00 -0.368456 3.302120 4.108372 2.999562 1.00 1.616102 1.013436 5.490738 2.999562 1.00 8.993708 0.877653 1.708527 2.999562 1.00 7.690444 3.281901 -0.173551 2.999562 1.00 6.882108 0.096789 -0.728271 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.674 GiB; user supplied 3.674 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3761 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 15.7854 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 370 Number of basis functions: 1112 Number of Cartesian functions: 1294 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.2% of DFT collocation blocks in 0.801 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6800474431E-07. Reciprocal condition number of the overlap matrix is 5.0076775009E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 713 713 ------------------------- Total 713 713 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -429.00472411083877 -4.29005e+02 0.00000e+00 @DF-RKS iter 1: -428.84738241472883 1.57342e-01 1.98735e-03 ADIIS/DIIS @DF-RKS iter 2: -424.03507457929737 4.81231e+00 8.91905e-03 ADIIS/DIIS @DF-RKS iter 3: -455.10624791476857 -3.10712e+01 2.03890e-02 ADIIS/DIIS @DF-RKS iter 4: -531.82409155233609 -7.67178e+01 1.88575e-02 ADIIS/DIIS @DF-RKS iter 5: -564.04703249143290 -3.22229e+01 1.63609e-02 ADIIS/DIIS @DF-RKS iter 6: -562.08733778285978 1.95969e+00 1.62905e-02 ADIIS/DIIS @DF-RKS iter 7: -566.50506331170243 -4.41773e+00 1.64115e-02 ADIIS/DIIS @DF-RKS iter 8: -570.24100153731320 -3.73594e+00 1.62358e-02 ADIIS/DIIS @DF-RKS iter 9: -569.33524962382853 9.05752e-01 1.62233e-02 ADIIS/DIIS @DF-RKS iter 10: -569.27698782559992 5.82618e-02 1.62319e-02 ADIIS/DIIS @DF-RKS iter 11: -569.56784618372569 -2.90858e-01 1.61689e-02 ADIIS/DIIS @DF-RKS iter 12: -593.32725888353389 -2.37594e+01 1.59427e-02 ADIIS/DIIS @DF-RKS iter 13: -622.22921391063596 -2.89020e+01 1.30230e-02 ADIIS/DIIS @DF-RKS iter 14: -646.55162610344883 -2.43224e+01 5.37857e-03 ADIIS/DIIS @DF-RKS iter 15: -650.99711470004354 -4.44549e+00 7.23622e-03 ADIIS/DIIS @DF-RKS iter 16: -655.02184685196198 -4.02473e+00 4.27120e-03 ADIIS/DIIS @DF-RKS iter 17: -655.32484251030166 -3.02996e-01 3.64568e-03 ADIIS/DIIS @DF-RKS iter 18: -657.23654633672470 -1.91170e+00 1.89649e-03 ADIIS/DIIS @DF-RKS iter 19: -658.39628780488681 -1.15974e+00 1.50970e-03 ADIIS/DIIS @DF-RKS iter 20: -658.68619745218984 -2.89910e-01 1.09799e-03 ADIIS/DIIS @DF-RKS iter 21: -658.86077051870097 -1.74573e-01 5.21044e-04 ADIIS/DIIS @DF-RKS iter 22: -658.91907283002911 -5.83023e-02 2.60695e-04 ADIIS/DIIS @DF-RKS iter 23: -658.93464423393402 -1.55714e-02 1.05402e-04 ADIIS/DIIS @DF-RKS iter 24: -658.94017390942702 -5.52968e-03 5.63990e-05 DIIS @DF-RKS iter 25: -658.94151161844479 -1.33771e-03 3.59234e-05 DIIS @DF-RKS iter 26: -658.94189280517321 -3.81187e-04 1.13254e-05 DIIS @DF-RKS iter 27: -658.94191298413239 -2.01790e-05 4.69192e-06 DIIS @DF-RKS iter 28: -658.94191344620731 -4.62075e-07 1.37431e-06 DIIS @DF-RKS iter 29: -658.94191876246009 -5.31625e-06 7.36758e-07 DIIS @DF-RKS iter 30: -658.94191309921962 5.66324e-06 3.19059e-07 DIIS @DF-RKS iter 31: -658.94191469306975 -1.59385e-06 1.77246e-07 DIIS @DF-RKS iter 32: -658.94191001822242 4.67485e-06 4.19144e-08 DIIS @DF-RKS iter 33: -658.94191368869792 -3.67048e-06 3.48277e-08 DIIS @DF-RKS iter 34: -658.94191132433980 2.36436e-06 1.38063e-08 DIIS @DF-RKS iter 35: -658.94191172842079 -4.04081e-07 4.30351e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 82.0000183070 ; deviation = 1.831e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -74.025785 2A -25.863851 3A -24.609915 4A -23.305195 5A -20.076080 6A -18.826966 7A -17.488052 8A -15.613057 9A -15.336782 10A -15.261656 11A -15.076426 12A -14.742081 13A -14.420717 14A -14.031089 15A -13.983101 16A -13.597646 17A -13.540476 18A -12.406615 19A -10.887598 20A -10.441024 21A -9.731129 22A -9.138018 23A -8.852146 24A -8.669917 25A -8.298364 26A -8.090611 27A -7.524421 28A -7.289552 29A -6.970119 30A -6.844672 31A -6.574151 32A -6.456369 33A -6.159628 34A -5.949929 35A -5.834481 36A -5.772178 37A -5.694243 38A -5.625262 39A -5.530470 40A -5.493736 41A -5.433057 Virtual: 42A -5.338561 43A -5.286047 44A -5.113970 45A -5.056752 46A -4.977143 47A -4.942197 48A -4.848824 49A -4.842841 50A -4.786061 51A -4.737442 52A -4.682505 53A -4.610243 54A -4.547349 55A -4.513079 56A -4.481142 57A -4.374566 58A -4.349568 59A -4.292024 60A -4.222411 61A -4.193492 62A -4.167690 63A -4.141850 64A -4.106004 65A -4.085935 66A -4.058181 67A -3.966512 68A -3.939066 69A -3.904562 70A -3.883640 71A -3.849943 72A -3.811479 73A -3.779793 74A -3.714356 75A -3.669283 76A -3.625626 77A -3.594604 78A -3.562652 79A -3.515888 80A -3.466170 81A -3.434284 82A -3.387656 83A -3.360610 84A -3.340537 85A -3.310897 86A -3.280027 87A -3.254312 88A -3.223943 89A -3.188734 90A -3.144257 91A -3.124278 92A -3.110231 93A -3.081049 94A -3.057447 95A -3.027271 96A -2.992469 97A -2.963007 98A -2.937472 99A -2.907405 100A -2.876194 101A -2.852084 102A -2.836038 103A -2.831915 104A -2.813323 105A -2.794596 106A -2.783313 107A -2.764235 108A -2.757846 109A -2.746400 110A -2.726154 111A -2.673519 112A -2.662407 113A -2.639266 114A -2.606374 115A -2.587125 116A -2.575502 117A -2.564161 118A -2.551091 119A -2.513528 120A -2.472679 121A -2.454977 122A -2.434284 123A -2.425115 124A -2.411714 125A -2.388382 126A -2.349021 127A -2.331865 128A -2.310414 129A -2.287647 130A -2.254820 131A -2.244630 132A -2.241197 133A -2.206497 134A -2.193455 135A -2.177303 136A -2.146351 137A -2.128116 138A -2.110887 139A -2.071464 140A -2.051749 141A -2.037532 142A -2.009734 143A -1.980656 144A -1.970973 145A -1.963392 146A -1.933815 147A -1.910222 148A -1.886808 149A -1.882616 150A -1.863224 151A -1.847968 152A -1.791637 153A -1.759750 154A -1.739379 155A -1.717330 156A -1.697898 157A -1.684221 158A -1.671662 159A -1.643632 160A -1.628503 161A -1.623224 162A -1.594036 163A -1.580726 164A -1.548730 165A -1.544833 166A -1.528279 167A -1.519411 168A -1.508386 169A -1.478567 170A -1.450738 171A -1.423747 172A -1.407818 173A -1.395275 174A -1.391902 175A -1.378915 176A -1.374844 177A -1.354706 178A -1.341802 179A -1.336675 180A -1.317160 181A -1.306646 182A -1.294622 183A -1.277417 184A -1.268231 185A -1.249648 186A -1.243923 187A -1.216756 188A -1.205361 189A -1.187239 190A -1.177258 191A -1.163468 192A -1.158116 193A -1.143784 194A -1.131839 195A -1.119230 196A -1.113627 197A -1.105345 198A -1.090419 199A -1.088764 200A -1.088216 201A -1.061090 202A -1.042554 203A -1.023284 204A -1.002129 205A -0.992648 206A -0.983160 207A -0.978744 208A -0.968770 209A -0.963513 210A -0.945979 211A -0.936033 212A -0.929235 213A -0.911673 214A -0.891654 215A -0.873966 216A -0.867395 217A -0.864821 218A -0.857807 219A -0.850424 220A -0.834886 221A -0.827190 222A -0.814148 223A -0.801998 224A -0.792933 225A -0.785968 226A -0.782347 227A -0.766591 228A -0.752729 229A -0.747310 230A -0.723669 231A -0.718605 232A -0.706590 233A -0.691527 234A -0.677136 235A -0.663784 236A -0.648198 237A -0.636295 238A -0.620573 239A -0.614949 240A -0.592216 241A -0.585001 242A -0.565258 243A -0.563871 244A -0.559792 245A -0.554169 246A -0.535288 247A -0.529916 248A -0.524477 249A -0.507128 250A -0.499425 251A -0.488816 252A -0.478280 253A -0.469682 254A -0.450178 255A -0.437668 256A -0.432756 257A -0.428677 258A -0.415875 259A -0.403543 260A -0.394711 261A -0.382458 262A -0.378362 263A -0.364545 264A -0.362764 265A -0.349128 266A -0.341108 267A -0.333087 268A -0.320221 269A -0.313347 270A -0.307317 271A -0.297638 272A -0.291370 273A -0.275778 274A -0.267974 275A -0.261766 276A -0.249191 277A -0.239439 278A -0.234883 279A -0.220718 280A -0.207494 281A -0.204619 282A -0.192924 283A -0.187849 284A -0.173784 285A -0.164379 286A -0.164206 287A -0.154513 288A -0.137944 289A -0.133993 290A -0.120639 291A -0.113161 292A -0.108566 293A -0.095739 294A -0.090205 295A -0.082130 296A -0.079128 297A -0.069895 298A -0.064785 299A -0.056007 300A -0.041264 301A -0.035695 302A -0.028369 303A -0.024890 304A -0.015901 305A -0.007564 306A -0.003244 307A 0.003034 308A 0.011772 309A 0.013900 310A 0.040981 311A 0.041361 312A 0.050283 313A 0.052275 314A 0.060993 315A 0.067302 316A 0.070778 317A 0.079136 318A 0.082513 319A 0.087999 320A 0.097079 321A 0.104079 322A 0.108284 323A 0.114065 324A 0.124818 325A 0.128921 326A 0.138975 327A 0.145548 328A 0.160423 329A 0.164269 330A 0.165965 331A 0.177059 332A 0.182281 333A 0.191213 334A 0.211031 335A 0.213778 336A 0.219946 337A 0.229964 338A 0.234413 339A 0.240880 340A 0.248989 341A 0.262249 342A 0.265099 343A 0.270691 344A 0.277140 345A 0.282682 346A 0.287393 347A 0.296081 348A 0.300402 349A 0.302496 350A 0.311347 351A 0.314324 352A 0.323445 353A 0.333653 354A 0.349658 355A 0.352035 356A 0.368698 357A 0.374467 358A 0.379188 359A 0.386261 360A 0.388908 361A 0.395711 362A 0.400648 363A 0.408633 364A 0.410694 365A 0.418422 366A 0.424913 367A 0.434255 368A 0.442775 369A 0.450835 370A 0.456701 371A 0.468393 372A 0.472813 373A 0.478230 374A 0.486387 375A 0.489314 376A 0.502160 377A 0.509421 378A 0.515233 379A 0.521869 380A 0.530284 381A 0.537734 382A 0.543456 383A 0.553849 384A 0.559998 385A 0.568946 386A 0.572156 387A 0.582587 388A 0.596577 389A 0.601111 390A 0.608355 391A 0.621303 392A 0.625458 393A 0.636399 394A 0.645104 395A 0.653930 396A 0.663310 397A 0.669957 398A 0.672363 399A 0.675834 400A 0.687462 401A 0.694761 402A 0.700612 403A 0.705593 404A 0.722569 405A 0.727833 406A 0.733326 407A 0.745101 408A 0.755231 409A 0.773465 410A 0.779315 411A 0.781561 412A 0.788790 413A 0.794520 414A 0.800794 415A 0.811324 416A 0.823035 417A 0.828739 418A 0.832509 419A 0.848461 420A 0.854557 421A 0.859704 422A 0.870009 423A 0.871587 424A 0.883850 425A 0.891625 426A 0.911802 427A 0.922106 428A 0.929038 429A 0.933305 430A 0.939245 431A 0.951978 432A 0.968550 433A 0.970272 434A 0.982879 435A 0.987129 436A 0.996078 437A 1.010825 438A 1.012988 439A 1.022545 440A 1.029822 441A 1.042235 442A 1.050463 443A 1.053103 444A 1.065063 445A 1.078247 446A 1.087127 447A 1.089185 448A 1.111603 449A 1.123810 450A 1.131384 451A 1.133452 452A 1.146761 453A 1.157313 454A 1.167704 455A 1.177600 456A 1.185726 457A 1.199075 458A 1.209051 459A 1.212326 460A 1.217621 461A 1.223275 462A 1.235515 463A 1.253379 464A 1.261332 465A 1.263362 466A 1.283478 467A 1.288839 468A 1.296894 469A 1.304274 470A 1.317267 471A 1.324704 472A 1.341125 473A 1.359735 474A 1.362823 475A 1.371647 476A 1.387077 477A 1.393035 478A 1.408696 479A 1.420209 480A 1.429172 481A 1.439382 482A 1.440308 483A 1.449951 484A 1.461472 485A 1.466918 486A 1.482088 487A 1.495570 488A 1.501141 489A 1.523395 490A 1.533730 491A 1.540701 492A 1.554863 493A 1.562843 494A 1.575455 495A 1.582593 496A 1.597920 497A 1.615277 498A 1.622194 499A 1.625232 500A 1.637150 501A 1.654140 502A 1.657631 503A 1.672229 504A 1.680971 505A 1.683483 506A 1.702622 507A 1.710030 508A 1.714910 509A 1.717666 510A 1.729015 511A 1.752686 512A 1.758830 513A 1.779114 514A 1.790453 515A 1.806922 516A 1.817188 517A 1.825823 518A 1.836046 519A 1.839340 520A 1.853677 521A 1.861759 522A 1.876716 523A 1.891884 524A 1.905313 525A 1.918606 526A 1.934459 527A 1.945382 528A 1.959240 529A 1.972914 530A 1.989721 531A 2.005983 532A 2.021760 533A 2.029862 534A 2.042259 535A 2.045379 536A 2.071860 537A 2.079105 538A 2.093258 539A 2.098572 540A 2.114962 541A 2.132227 542A 2.139365 543A 2.144776 544A 2.175647 545A 2.183459 5 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |